Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=4211
archive.emsl.pnl.gov:chemdb/dft-pbe0-H6C7O7N3-2693.out-2014-9-28-9:51.41
argument 1 = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-9867-2011-12-1-14:51.nw
argument 2 = -np
argument 3 = 4
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
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 = compute-0-13.local
program = /home/bylaska/nwchem-releases/nwchem/bin/LINUX64/nwchem
date = Thu Dec 1 14:51:26 2011
compiled = Tue_Mar_22_14:28:23_2011
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
input = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-9867-2011-12-1-14:51.nw
prefix = dft-pbe0-H6C7O7N3-2693.
data base = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 45875201 doubles = 350.0 Mbytes
stack = 45875201 doubles = 350.0 Mbytes
global = 91750400 doubles = 700.0 Mbytes (distinct from heap & stack)
total = 183500802 doubles = 1400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693
0 scratch = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
--------------------------------------------------------------
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 C 6.0000 0.26017184 1.35905984 -0.05994840
2 C 6.0000 -1.07489816 0.63571984 -0.30825840
3 C 6.0000 -1.11660816 -0.73658016 -0.25028840
4 C 6.0000 0.09126184 -1.50048016 0.16780160
5 C 6.0000 1.23367184 -0.85375016 0.44488160
6 C 6.0000 1.36221184 0.62093984 0.32263160
7 C 6.0000 0.40489184 2.86259984 -0.27632840
8 H 1.0000 1.20558184 3.04290984 -1.02433840
9 H 1.0000 0.64704184 3.36741984 0.68249160
10 H 1.0000 -0.43876816 3.40091984 -0.71897840
11 H 1.0000 2.10197184 -1.42602016 0.75437160
12 N 7.0000 -2.32313816 1.35324984 -0.52120840
13 N 7.0000 0.02334184 -2.93169016 0.29472160
14 N 7.0000 2.66577184 1.19353984 0.59703160
15 O 8.0000 -3.33907816 0.74947984 -0.69867840
16 O 8.0000 -2.39424816 2.52611984 -0.33366840
17 O 8.0000 0.98449184 -3.55962016 0.62607160
18 O 8.0000 -1.00316816 -3.50597016 0.08911160
19 O 8.0000 2.85325184 2.37084984 0.57720160
20 O 8.0000 3.57581184 0.47668984 0.88773160
21 O 8.0000 -1.79949816 -1.33098016 -1.26493840
22 H 1.0000 -2.14256816 -0.85718016 -2.03749840
23 H 1.0000 -1.91980816 -0.97135016 0.44454160
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1267.0686353067
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 1.53860
2 Stretch 1 6 1.38046
3 Stretch 1 7 1.52591
4 Stretch 2 3 1.37416
5 Stretch 2 12 1.45544
6 Stretch 3 4 1.48906
7 Stretch 3 21 1.35984
8 Stretch 3 23 1.08767
9 Stretch 4 5 1.34169
10 Stretch 4 13 1.43843
11 Stretch 5 6 1.48532
12 Stretch 5 11 1.08500
13 Stretch 6 14 1.44998
14 Stretch 7 8 1.11047
15 Stretch 7 9 1.11032
16 Stretch 7 10 1.09430
17 Stretch 12 15 1.19506
18 Stretch 12 16 1.18990
19 Stretch 13 17 1.19495
20 Stretch 13 18 1.19407
21 Stretch 14 19 1.19231
22 Stretch 14 20 1.19438
23 Stretch 21 22 0.96904
24 Bend 1 2 3 119.27639
25 Bend 1 2 12 122.41365
26 Bend 1 6 5 118.98541
27 Bend 1 6 14 123.98632
28 Bend 1 7 8 108.89876
29 Bend 1 7 9 110.25658
30 Bend 1 7 10 117.96691
31 Bend 2 1 6 119.08208
32 Bend 2 1 7 121.51001
33 Bend 2 3 4 119.96951
34 Bend 2 3 21 114.85260
35 Bend 2 3 23 105.36207
36 Bend 2 12 15 120.11564
37 Bend 2 12 16 120.93989
38 Bend 3 2 12 118.19497
39 Bend 3 4 5 120.09153
40 Bend 3 4 13 119.79553
41 Bend 3 21 22 123.98229
42 Bend 4 3 21 113.11722
43 Bend 4 3 23 107.99375
44 Bend 4 5 6 122.36190
45 Bend 4 5 11 119.08332
46 Bend 4 13 17 120.61968
47 Bend 4 13 18 120.26028
48 Bend 5 4 13 120.10520
49 Bend 5 6 14 117.02002
50 Bend 6 1 7 119.36936
51 Bend 6 5 11 118.54732
52 Bend 6 14 19 121.88057
53 Bend 6 14 20 119.60640
54 Bend 8 7 9 110.52474
55 Bend 8 7 10 101.74409
56 Bend 9 7 10 107.08486
57 Bend 15 12 16 118.07286
58 Bend 17 13 18 119.11036
59 Bend 19 14 20 118.48147
60 Bend 21 3 23 90.65719
61 Torsion 1 2 3 4 5.40543
62 Torsion 1 2 3 21 -134.64007
63 Torsion 1 2 3 23 127.29126
64 Torsion 1 2 12 15 -179.33329
65 Torsion 1 2 12 16 -10.22616
66 Torsion 1 6 5 4 1.52446
67 Torsion 1 6 5 11 -179.47836
68 Torsion 1 6 14 19 4.11187
69 Torsion 1 6 14 20 -177.96305
70 Torsion 2 1 6 5 1.72578
71 Torsion 2 1 6 14 -179.35149
72 Torsion 2 1 7 8 -121.71340
73 Torsion 2 1 7 9 116.86268
74 Torsion 2 1 7 10 -6.53976
75 Torsion 2 3 4 5 -2.23350
76 Torsion 2 3 4 13 176.75606
77 Torsion 2 3 21 22 7.44389
78 Torsion 3 2 1 6 -5.23184
79 Torsion 3 2 1 7 172.49528
80 Torsion 3 2 12 15 -3.26345
81 Torsion 3 2 12 16 165.84368
82 Torsion 3 4 5 6 -1.40918
83 Torsion 3 4 5 11 179.59882
84 Torsion 3 4 13 17 179.81915
85 Torsion 3 4 13 18 -1.32285
86 Torsion 4 3 2 12 -170.79107
87 Torsion 4 3 21 22 -135.33560
88 Torsion 4 5 6 14 -177.47286
89 Torsion 5 4 3 21 138.45156
90 Torsion 5 4 3 23 -122.81912
91 Torsion 5 4 13 17 -1.19143
92 Torsion 5 4 13 18 177.66656
93 Torsion 5 6 1 7 -176.05073
94 Torsion 5 6 14 19 -176.94593
95 Torsion 5 6 14 20 0.97916
96 Torsion 6 1 2 12 170.79705
97 Torsion 6 1 7 8 56.00734
98 Torsion 6 1 7 9 -65.41659
99 Torsion 6 1 7 10 171.18097
100 Torsion 6 5 4 13 179.60442
101 Torsion 7 1 2 12 -11.47583
102 Torsion 7 1 6 14 2.87200
103 Torsion 11 5 4 13 0.61241
104 Torsion 11 5 6 14 1.52432
105 Torsion 12 2 3 21 49.16343
106 Torsion 12 2 3 23 -48.90524
107 Torsion 13 4 3 21 -42.55888
108 Torsion 13 4 3 23 56.17043
109 Torsion 22 21 3 23 114.73864
XYZ format geometry
-------------------
23
geometry
C 0.26017184 1.35905984 -0.05994840
C -1.07489816 0.63571984 -0.30825840
C -1.11660816 -0.73658016 -0.25028840
C 0.09126184 -1.50048016 0.16780160
C 1.23367184 -0.85375016 0.44488160
C 1.36221184 0.62093984 0.32263160
C 0.40489184 2.86259984 -0.27632840
H 1.20558184 3.04290984 -1.02433840
H 0.64704184 3.36741984 0.68249160
H -0.43876816 3.40091984 -0.71897840
H 2.10197184 -1.42602016 0.75437160
N -2.32313816 1.35324984 -0.52120840
N 0.02334184 -2.93169016 0.29472160
N 2.66577184 1.19353984 0.59703160
O -3.33907816 0.74947984 -0.69867840
O -2.39424816 2.52611984 -0.33366840
O 0.98449184 -3.55962016 0.62607160
O -1.00316816 -3.50597016 0.08911160
O 2.85325184 2.37084984 0.57720160
O 3.57581184 0.47668984 0.88773160
O -1.79949816 -1.33098016 -1.26493840
H -2.14256816 -0.85718016 -2.03749840
H -1.91980816 -0.97135016 0.44454160
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.90753 | 1.53860
3 C | 2 C | 2.59678 | 1.37416
4 C | 3 C | 2.81391 | 1.48906
5 C | 4 C | 2.53543 | 1.34169
6 C | 1 C | 2.60870 | 1.38046
6 C | 5 C | 2.80685 | 1.48532
7 C | 1 C | 2.88355 | 1.52591
8 H | 7 C | 2.09848 | 1.11047
9 H | 7 C | 2.09820 | 1.11032
10 H | 7 C | 2.06792 | 1.09430
11 H | 5 C | 2.05035 | 1.08500
12 N | 2 C | 2.75038 | 1.45544
13 N | 4 C | 2.71824 | 1.43843
14 N | 6 C | 2.74006 | 1.44998
15 O | 12 N | 2.25834 | 1.19506
16 O | 12 N | 2.24858 | 1.18990
17 O | 13 N | 2.25812 | 1.19495
18 O | 13 N | 2.25646 | 1.19407
19 O | 14 N | 2.25314 | 1.19231
20 O | 14 N | 2.25706 | 1.19438
21 O | 3 C | 2.56972 | 1.35984
22 H | 21 O | 1.83121 | 0.96904
23 H | 3 C | 2.05541 | 1.08767
------------------------------------------------------------------------------
number of included internuclear distances: 23
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 119.08
2 C | 1 C | 7 C | 121.51
6 C | 1 C | 7 C | 119.37
1 C | 2 C | 3 C | 119.28
1 C | 2 C | 12 N | 122.41
3 C | 2 C | 12 N | 118.19
2 C | 3 C | 4 C | 119.97
2 C | 3 C | 21 O | 114.85
2 C | 3 C | 23 H | 105.36
4 C | 3 C | 21 O | 113.12
4 C | 3 C | 23 H | 107.99
21 O | 3 C | 23 H | 90.66
3 C | 4 C | 5 C | 120.09
3 C | 4 C | 13 N | 119.80
5 C | 4 C | 13 N | 120.11
4 C | 5 C | 6 C | 122.36
4 C | 5 C | 11 H | 119.08
6 C | 5 C | 11 H | 118.55
1 C | 6 C | 5 C | 118.99
1 C | 6 C | 14 N | 123.99
5 C | 6 C | 14 N | 117.02
1 C | 7 C | 8 H | 108.90
1 C | 7 C | 9 H | 110.26
1 C | 7 C | 10 H | 117.97
8 H | 7 C | 9 H | 110.52
8 H | 7 C | 10 H | 101.74
9 H | 7 C | 10 H | 107.08
2 C | 12 N | 15 O | 120.12
2 C | 12 N | 16 O | 120.94
15 O | 12 N | 16 O | 118.07
4 C | 13 N | 17 O | 120.62
4 C | 13 N | 18 O | 120.26
17 O | 13 N | 18 O | 119.11
6 C | 14 N | 19 O | 121.88
6 C | 14 N | 20 O | 119.61
19 O | 14 N | 20 O | 118.48
3 C | 21 O | 22 H | 123.98
------------------------------------------------------------------------------
number of included internuclear angles: 37
==============================================================================
warning:::::::::::::: from_nwchemrc
NWCHEM_BASIS_LIBRARY set to: <
/afs/msrc.pnl.gov/files/share/ecce/v4.5.1/nwchem/usr.local.lib.nwchem/libraries
/>
but file does not exist !
using compiled in library
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
----------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91 92 93 94 95
96 97 98 99 100
101 102 103 104 105
106 107 108 109
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 C 6.0000 0.26017184 1.35905984 -0.05994840
2 C 6.0000 -1.07489816 0.63571984 -0.30825840
3 C 6.0000 -1.11660816 -0.73658016 -0.25028840
4 C 6.0000 0.09126184 -1.50048016 0.16780160
5 C 6.0000 1.23367184 -0.85375016 0.44488160
6 C 6.0000 1.36221184 0.62093984 0.32263160
7 C 6.0000 0.40489184 2.86259984 -0.27632840
8 H 1.0000 1.20558184 3.04290984 -1.02433840
9 H 1.0000 0.64704184 3.36741984 0.68249160
10 H 1.0000 -0.43876816 3.40091984 -0.71897840
11 H 1.0000 2.10197184 -1.42602016 0.75437160
12 N 7.0000 -2.32313816 1.35324984 -0.52120840
13 N 7.0000 0.02334184 -2.93169016 0.29472160
14 N 7.0000 2.66577184 1.19353984 0.59703160
15 O 8.0000 -3.33907816 0.74947984 -0.69867840
16 O 8.0000 -2.39424816 2.52611984 -0.33366840
17 O 8.0000 0.98449184 -3.55962016 0.62607160
18 O 8.0000 -1.00316816 -3.50597016 0.08911160
19 O 8.0000 2.85325184 2.37084984 0.57720160
20 O 8.0000 3.57581184 0.47668984 0.88773160
21 O 8.0000 -1.79949816 -1.33098016 -1.26493840
22 H 1.0000 -2.14256816 -0.85718016 -2.03749840
23 H 1.0000 -1.91980816 -0.97135016 0.44454160
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1267.0686353067
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 18.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.32614E-07
Largest S eigenvalue : 3.72002E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.33D-07 7.13D-07 9.92D-07 1.15D-06 2.45D-06 3.72D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -953.05113817
Renormalizing density from 125.00 to 126
Non-variational initial energy
------------------------------
Total energy = -967.874087
1-e energy = -3855.439961
2-e energy = 1620.497238
HOMO = 0.005315
LUMO = 0.106942
Time after variat. SCF: 295.2
Time prior to 1st pass: 295.2
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685241
Warning: integrated density = 0.17D-04
greater than required accuracy 0.10D-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -959.0713136578 -2.23D+03 6.80D+01 9.29D+00 631.3
Warning: integrated density = 0.18D-05
greater than required accuracy 0.10D-05
d= 0,ls=0.0,diis 2 -954.6213544047 4.45D+00 6.79D+01 3.75D+01 1081.6
d= 0,ls=0.0,diis 3 -959.7172713029 -5.10D+00 4.26D-02 3.49D+00 1457.9
d= 0,ls=0.0,diis 4 -960.0694389407 -3.52D-01 7.46D-03 7.53D-01 1810.4
d= 0,ls=0.0,diis 5 -960.1520164095 -8.26D-02 1.19D-03 7.31D-02 2162.9
d= 0,ls=0.0,diis 6 -960.1564801401 -4.46D-03 4.03D-04 3.36D-02 2515.5
d= 0,ls=0.0,diis 7 -960.1597744775 -3.29D-03 1.52D-04 6.67D-03 2868.0
d= 0,ls=0.0,diis 8 -960.1603767844 -6.02D-04 4.58D-05 8.76D-04 3220.9
d= 0,ls=0.0,diis 9 -960.1604547791 -7.80D-05 1.74D-05 8.73D-05 3573.8
d= 0,ls=0.0,diis 10 -960.1604626272 -7.85D-06 7.84D-06 1.52D-05 3926.5
d= 0,ls=0.0,diis 11 -960.1604643384 -1.71D-06 2.15D-06 8.92D-07 4279.7
d= 0,ls=0.0,diis 12 -960.1604644344 -9.61D-08 1.04D-06 2.70D-07 4632.0
Total DFT energy = -960.160464434443
One electron energy = -3848.191327916297
Coulomb energy = 1741.314268954490
Exchange-Corr. energy = -120.352040779340
Nuclear repulsion energy = 1267.068635306704
Numeric. integr. density = 125.999939572140
Total iterative time = 4336.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011737D+01
MO Center= 4.0D-01, 2.9D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565169 7 C s 176 -0.455013 7 C s
Vector 18 Occ=2.000000D+00 E=-1.176945D+00
MO Center= 1.4D-02, -3.2D+00, 3.3D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.387231 13 N s 423 0.262921 18 O s
394 0.262238 17 O s
Vector 19 Occ=2.000000D+00 E=-1.175891D+00
MO Center= 2.9D+00, 1.3D+00, 6.6D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.383277 14 N s 452 -0.264648 19 O s
481 -0.261483 20 O s 456 -0.152884 19 O s
Vector 20 Occ=2.000000D+00 E=-1.164920D+00
MO Center= -2.6D+00, 1.5D+00, -5.1D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.384080 12 N s 365 -0.263113 16 O s
336 -0.262536 15 O s 369 -0.151728 16 O s
340 -0.150598 15 O s
Vector 21 Occ=2.000000D+00 E=-9.781766D-01
MO Center= -8.9D-02, -3.1D+00, 2.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.342527 17 O s 423 -0.338663 18 O s
398 0.246241 17 O s 427 -0.236638 18 O s
279 0.204741 13 N px
Vector 22 Occ=2.000000D+00 E=-9.753475D-01
MO Center= 3.0D+00, 1.3D+00, 6.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 -0.351335 20 O s 452 0.349254 19 O s
456 0.255011 19 O s 485 -0.252473 20 O s
309 0.201656 14 N py
Vector 23 Occ=2.000000D+00 E=-9.669317D-01
MO Center= -2.3D+00, 7.4D-01, -6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.306898 16 O s 336 0.287909 15 O s
510 0.230046 21 O s 369 -0.213155 16 O s
340 0.205715 15 O s 251 -0.165215 12 N py
Vector 24 Occ=2.000000D+00 E=-9.513036D-01
MO Center= -1.9D+00, -4.7D-01, -9.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.411068 21 O s 514 0.280260 21 O s
336 -0.201174 15 O s 365 0.167400 16 O s
64 0.156217 3 C s
Vector 25 Occ=2.000000D+00 E=-8.023263D-01
MO Center= 4.4D-01, -1.6D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.238121 6 C s 93 0.223125 4 C s
122 0.207717 5 C s 6 0.186724 1 C s
Vector 26 Occ=2.000000D+00 E=-7.487642D-01
MO Center= 4.6D-01, -6.7D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.276656 4 C s 151 0.180694 6 C s
6 0.179948 1 C s 286 0.161240 13 N s
280 -0.153181 13 N py
Vector 27 Occ=2.000000D+00 E=-7.300428D-01
MO Center= -5.7D-01, 5.9D-01, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.294362 2 C s 151 -0.178569 6 C s
257 -0.172711 12 N s
Vector 28 Occ=2.000000D+00 E=-6.583379D-01
MO Center= 5.2D-01, 1.6D+00, -6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.306709 7 C s 6 -0.237021 1 C s
Vector 29 Occ=2.000000D+00 E=-6.329351D-01
MO Center= 2.4D-01, -5.5D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.220001 7 C s 278 0.204654 13 N s
122 -0.177070 5 C s 307 0.160988 14 N s
16 -0.154636 1 C py
Vector 30 Occ=2.000000D+00 E=-6.139263D-01
MO Center= -5.3D-01, -3.7D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.290281 3 C s 122 -0.256387 5 C s
249 -0.152189 12 N s
Vector 31 Occ=2.000000D+00 E=-5.650980D-01
MO Center= 3.9D-01, 1.1D+00, -6.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.285422 7 C s 6 0.223010 1 C s
Vector 32 Occ=2.000000D+00 E=-4.995046D-01
MO Center= -4.4D-01, 4.2D-01, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.200060 12 N s 307 -0.176994 14 N s
35 -0.174668 2 C s 369 -0.155512 16 O s
Vector 33 Occ=2.000000D+00 E=-4.886849D-01
MO Center= 6.1D-01, -5.7D-01, 2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.199403 13 N s 456 -0.181477 19 O s
398 0.178137 17 O s 93 0.171352 4 C s
394 0.167841 17 O s 452 -0.163654 19 O s
307 0.153790 14 N s 423 0.152974 18 O s
427 0.150924 18 O s
Vector 34 Occ=2.000000D+00 E=-4.652560D-01
MO Center= -2.9D-01, -1.3D+00, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.293121 7 C s 16 -0.206909 1 C py
427 0.186560 18 O s 398 0.178093 17 O s
423 0.175438 18 O s 280 0.166012 13 N py
394 0.161218 17 O s
Vector 35 Occ=2.000000D+00 E=-4.559986D-01
MO Center= -1.7D-01, -1.6D+00, 5.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.245253 13 N pz 277 -0.155342 13 N pz
Vector 36 Occ=2.000000D+00 E=-4.551743D-01
MO Center= 8.2D-01, -2.2D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.171780 7 C s
Vector 37 Occ=2.000000D+00 E=-4.521024D-01
MO Center= 2.3D+00, 6.4D-01, 5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.289762 14 N pz 306 0.183946 14 N pz
314 0.175277 14 N pz 484 0.160465 20 O pz
455 0.157340 19 O pz
Vector 38 Occ=2.000000D+00 E=-4.422679D-01
MO Center= -2.1D+00, 1.0D+00, -4.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.297273 12 N pz 188 0.241117 7 C s
248 -0.189210 12 N pz 256 -0.178192 12 N pz
339 -0.167556 15 O pz 16 -0.159667 1 C py
368 -0.154701 16 O pz
Vector 39 Occ=2.000000D+00 E=-4.341765D-01
MO Center= -6.8D-01, -7.8D-01, -4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.163541 18 O s 340 -0.150245 15 O s
Vector 40 Occ=2.000000D+00 E=-4.302461D-01
MO Center= 8.3D-01, 1.1D-01, 2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
485 -0.190821 20 O s 481 -0.165345 20 O s
Vector 41 Occ=2.000000D+00 E=-4.209520D-01
MO Center= -5.9D-01, 5.0D-01, -9.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -0.185048 16 O s
Vector 42 Occ=2.000000D+00 E=-4.130662D-01
MO Center= 1.1D+00, -8.4D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 -0.172310 18 O s 279 -0.164417 13 N px
485 0.154175 20 O s 456 -0.153265 19 O s
Vector 43 Occ=2.000000D+00 E=-3.947615D-01
MO Center= -1.2D+00, 9.2D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.175886 16 O s 188 0.167253 7 C s
251 -0.167128 12 N py 340 -0.164452 15 O s
367 0.156252 16 O py
Vector 44 Occ=2.000000D+00 E=-3.858011D-01
MO Center= 2.7D-01, 1.3D-01, 6.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.130518 5 C py 153 -0.121389 6 C py
Vector 45 Occ=2.000000D+00 E=-3.702152D-01
MO Center= -1.0D+00, -4.2D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.215399 3 C pz 68 0.168024 3 C s
Vector 46 Occ=2.000000D+00 E=-3.287752D-01
MO Center= 1.6D-01, -1.5D-01, -6.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.179488 5 C px 94 0.159496 4 C px
Vector 47 Occ=2.000000D+00 E=-3.275136D-01
MO Center= 5.5D-01, 2.6D+00, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.258035 7 C pz 215 -0.209697 9 H s
179 -0.176687 7 C pz 205 0.157316 8 H s
187 -0.155477 7 C pz
Vector 48 Occ=2.000000D+00 E=-2.970994D-01
MO Center= 4.3D-01, 7.7D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.203772 1 C py 182 0.172281 7 C py
Vector 49 Occ=2.000000D+00 E=-2.815194D-01
MO Center= 2.3D-01, 2.1D+00, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.220371 7 C px 225 -0.195610 10 H s
177 0.151387 7 C px
Vector 50 Occ=2.000000D+00 E=-2.479195D-01
MO Center= 6.9D-01, -1.1D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.198979 5 C pz 154 0.195115 6 C pz
Vector 51 Occ=2.000000D+00 E=-2.423553D-01
MO Center= -8.1D-01, -8.6D-01, -5.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.258774 21 O py 516 0.230320 21 O py
508 0.176802 21 O py
Vector 52 Occ=2.000000D+00 E=-2.258771D-01
MO Center= 4.8D-01, -7.5D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.209706 7 C s 396 0.195281 17 O py
425 0.177949 18 O py 400 0.175775 17 O py
16 -0.168801 1 C py 429 0.154928 18 O py
453 -0.150978 19 O px
Vector 53 Occ=2.000000D+00 E=-2.122430D-01
MO Center= 8.1D-01, -1.6D+00, 3.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.191292 17 O pz 401 0.172753 17 O pz
426 -0.169792 18 O pz 430 -0.150939 18 O pz
Vector 54 Occ=2.000000D+00 E=-2.089349D-01
MO Center= 2.3D+00, 7.6D-01, 5.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.282245 20 O pz 488 -0.256181 20 O pz
455 0.243991 19 O pz 459 0.222815 19 O pz
480 -0.189305 20 O pz 451 0.163147 19 O pz
Vector 55 Occ=2.000000D+00 E=-2.079043D-01
MO Center= 7.9D-01, -9.0D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.198003 18 O pz 397 -0.186640 17 O pz
430 0.177916 18 O pz 401 -0.171380 17 O pz
455 -0.162335 19 O pz
Vector 56 Occ=2.000000D+00 E=-2.007967D-01
MO Center= -1.4D+00, 4.7D-02, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.174224 16 O px 337 0.164168 15 O px
370 0.160919 16 O px 338 -0.158535 15 O py
257 -0.152363 12 N s 342 -0.152288 15 O py
Vector 57 Occ=2.000000D+00 E=-1.974807D-01
MO Center= -2.4D+00, 1.4D+00, -4.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.299797 15 O pz 368 -0.277997 16 O pz
343 0.274954 15 O pz 372 -0.255564 16 O pz
335 0.200923 15 O pz 364 -0.186560 16 O pz
Vector 58 Occ=2.000000D+00 E=-1.841362D-01
MO Center= -3.3D-01, -1.7D+00, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.200733 18 O py 429 0.193375 18 O py
395 -0.160219 17 O px 424 -0.153343 18 O px
Vector 59 Occ=2.000000D+00 E=-1.804313D-01
MO Center= 1.6D+00, 5.3D-01, 4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.245384 19 O px 457 0.240100 19 O px
483 -0.238269 20 O py 487 -0.213656 20 O py
449 0.165302 19 O px 479 -0.162290 20 O py
Vector 60 Occ=2.000000D+00 E=-1.752077D-01
MO Center= -4.0D-03, -6.5D-01, 4.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.170971 4 C pz 9 -0.155815 1 C pz
Vector 61 Occ=2.000000D+00 E=-1.682916D-01
MO Center= -5.4D-01, 8.9D-01, -1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.237582 16 O px 370 0.230170 16 O px
362 0.161239 16 O px 511 0.155324 21 O px
453 0.152828 19 O px 457 0.151082 19 O px
Vector 62 Occ=2.000000D+00 E=-1.560279D-01
MO Center= -2.0D+00, 1.7D-02, -7.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.257997 21 O px 515 0.250432 21 O px
338 -0.220591 15 O py 68 -0.218255 3 C s
342 -0.200582 15 O py 507 0.174031 21 O px
366 -0.173540 16 O px 370 -0.170467 16 O px
334 -0.150331 15 O py
Vector 63 Occ=2.000000D+00 E=-9.342548D-02
MO Center= -4.4D-01, 2.4D-01, -8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.260969 2 C pz 38 0.235865 2 C pz
158 -0.193061 6 C pz 154 -0.180931 6 C pz
546 -0.174016 23 H s
Vector 64 Occ=0.000000D+00 E= 2.475250D-02
MO Center= -4.4D-02, -1.1D+00, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.391680 7 C s 14 0.233877 1 C s
285 0.229448 13 N pz 129 -0.226731 5 C pz
44 -0.220132 2 C px 133 -0.212016 5 C pz
281 0.201524 13 N pz 16 0.198654 1 C py
13 0.196421 1 C pz 257 -0.190923 12 N s
Vector 65 Occ=0.000000D+00 E= 4.289864D-02
MO Center= 1.2D+00, 7.6D-01, 3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -0.312403 23 H s 314 0.298076 14 N pz
188 0.262814 7 C s 310 0.251428 14 N pz
75 0.220983 3 C pz 459 -0.207465 19 O pz
488 -0.199830 20 O pz 13 -0.195957 1 C pz
217 -0.189570 9 H s 455 -0.181967 19 O pz
Vector 66 Occ=0.000000D+00 E= 9.047033D-02
MO Center= -7.7D-01, 6.0D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.693004 7 C s 44 -1.514243 2 C px
14 -1.275793 1 C s 537 -1.216319 22 H s
227 -1.203128 10 H s 16 -1.074325 1 C py
75 -1.062181 3 C pz 15 0.957172 1 C px
257 -0.813285 12 N s 132 -0.747018 5 C py
Vector 67 Occ=0.000000D+00 E= 9.916308D-02
MO Center= 7.1D-01, 2.6D+00, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.235582 7 C s 14 4.945088 1 C s
16 4.439370 1 C py 101 3.218640 4 C s
207 2.449566 8 H s 132 2.148334 5 C py
190 1.961298 7 C py 43 -1.529163 2 C s
217 1.428720 9 H s 237 1.373827 11 H s
Vector 68 Occ=0.000000D+00 E= 1.136089D-01
MO Center= -2.9D-01, 3.7D-01, -1.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.762102 7 C s 14 -7.273732 1 C s
16 -5.460665 1 C py 101 -5.184684 4 C s
160 3.234863 6 C px 547 3.017232 23 H s
131 -2.976756 5 C px 315 -2.955003 14 N s
130 -2.838548 5 C s 190 -2.823780 7 C py
Vector 69 Occ=0.000000D+00 E= 1.155466D-01
MO Center= 2.4D-01, 5.0D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.834097 7 C s 237 -2.965724 11 H s
217 -2.671019 9 H s 75 2.327244 3 C pz
16 -2.266334 1 C py 132 -1.993696 5 C py
131 1.914953 5 C px 227 1.636308 10 H s
547 -1.617982 23 H s 14 -1.565633 1 C s
Vector 70 Occ=0.000000D+00 E= 1.245059D-01
MO Center= 4.2D-01, 3.4D-01, 1.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -4.447495 11 H s 188 3.769830 7 C s
547 3.439261 23 H s 132 -3.126156 5 C py
16 -2.939344 1 C py 73 2.901474 3 C px
286 2.837898 13 N s 131 2.711725 5 C px
207 -2.444151 8 H s 14 -2.343403 1 C s
Vector 71 Occ=0.000000D+00 E= 1.323093D-01
MO Center= -1.5D+00, -1.9D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.627366 23 H s 188 3.361307 7 C s
75 -2.608556 3 C pz 227 2.432560 10 H s
73 2.312729 3 C px 14 -2.210910 1 C s
104 1.979780 4 C pz 217 -1.822852 9 H s
101 -1.705560 4 C s 72 -1.498622 3 C s
Vector 72 Occ=0.000000D+00 E= 1.384604D-01
MO Center= 5.3D-01, 2.2D+00, -7.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.423978 10 H s 237 4.627666 11 H s
189 4.153907 7 C px 16 3.946756 1 C py
188 -3.459201 7 C s 207 -3.276840 8 H s
132 3.097490 5 C py 315 2.857951 14 N s
131 -2.619271 5 C px 161 -2.191852 6 C py
Vector 73 Occ=0.000000D+00 E= 1.405871D-01
MO Center= 1.6D-01, 1.0D+00, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.326178 7 C s 217 -3.963452 9 H s
207 2.690218 8 H s 191 2.416153 7 C pz
14 -2.242550 1 C s 16 -1.817880 1 C py
227 1.687078 10 H s 44 -1.633923 2 C px
547 1.473333 23 H s 101 -1.450274 4 C s
Vector 74 Occ=0.000000D+00 E= 1.517826D-01
MO Center= -2.5D-01, 1.5D+00, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.391098 7 C s 16 10.334170 1 C py
14 9.504969 1 C s 257 8.042529 12 N s
315 6.644847 14 N s 44 6.206186 2 C px
190 6.106338 7 C py 101 5.609295 4 C s
43 -4.377494 2 C s 132 4.347354 5 C py
Vector 75 Occ=0.000000D+00 E= 1.650557D-01
MO Center= 5.8D-01, -1.5D+00, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -11.288701 13 N s 103 -10.207612 4 C py
45 -4.149317 2 C py 161 -3.398731 6 C py
188 3.296545 7 C s 72 3.285871 3 C s
237 -3.090452 11 H s 257 -2.660594 12 N s
547 -2.630884 23 H s 344 2.596760 15 O s
Vector 76 Occ=0.000000D+00 E= 1.787187D-01
MO Center= 8.8D-01, 8.3D-01, -5.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.227120 7 C s 315 -8.699503 14 N s
160 8.364761 6 C px 44 7.536074 2 C px
257 5.806754 12 N s 14 5.767322 1 C s
16 4.743720 1 C py 227 4.060777 10 H s
101 3.884364 4 C s 161 3.763167 6 C py
Vector 77 Occ=0.000000D+00 E= 1.800007D-01
MO Center= 4.4D-01, -5.2D-02, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.268441 7 C s 257 8.877687 12 N s
16 -8.421946 1 C py 14 -7.562592 1 C s
44 7.386293 2 C px 160 6.588236 6 C px
101 -5.648690 4 C s 190 -4.366927 7 C py
15 -3.581154 1 C px 227 3.437231 10 H s
Vector 78 Occ=0.000000D+00 E= 1.871073D-01
MO Center= 1.1D-01, 2.2D-01, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.827514 7 C s 16 5.324504 1 C py
14 4.607565 1 C s 101 3.187448 4 C s
190 2.572647 7 C py 44 2.113316 2 C px
74 1.725803 3 C py 73 1.666259 3 C px
315 -1.448921 14 N s 132 1.401183 5 C py
Vector 79 Occ=0.000000D+00 E= 1.930068D-01
MO Center= 3.6D-01, -2.0D-02, -6.8D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.131520 7 C s 14 -17.678253 1 C s
16 -17.674478 1 C py 101 -11.317540 4 C s
190 -10.575199 7 C py 132 -4.959926 5 C py
130 -4.530977 5 C s 17 4.197012 1 C pz
257 4.027900 12 N s 161 -3.971294 6 C py
Vector 80 Occ=0.000000D+00 E= 1.996409D-01
MO Center= -1.2D-01, 1.2D+00, -4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.347506 7 C s 14 -14.797534 1 C s
16 -12.340572 1 C py 101 -11.123758 4 C s
190 -6.787534 7 C py 286 5.982499 13 N s
130 -5.884021 5 C s 315 -5.790194 14 N s
257 5.355159 12 N s 72 -5.154888 3 C s
Vector 81 Occ=0.000000D+00 E= 2.064523D-01
MO Center= -6.9D-01, 1.6D+00, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.334243 7 C s 17 5.618345 1 C pz
207 -5.341222 8 H s 46 -4.852894 2 C pz
191 -4.549545 7 C pz 162 -3.445834 6 C pz
217 3.288437 9 H s 286 2.700699 13 N s
44 2.412645 2 C px 75 2.269504 3 C pz
Vector 82 Occ=0.000000D+00 E= 2.153976D-01
MO Center= -8.1D-02, 2.1D+00, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.658437 7 C s 16 -7.615689 1 C py
14 -6.611351 1 C s 315 -6.265286 14 N s
286 5.949572 13 N s 160 5.438710 6 C px
101 -4.626180 4 C s 132 -4.567490 5 C py
344 -4.191761 15 O s 257 4.040069 12 N s
Vector 83 Occ=0.000000D+00 E= 2.205292D-01
MO Center= 5.4D-01, -6.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.370778 7 C s 315 5.078914 14 N s
160 -4.719141 6 C px 131 4.640678 5 C px
14 4.511002 1 C s 257 -4.408857 12 N s
104 -3.772438 4 C pz 103 3.456325 4 C py
16 3.194289 1 C py 101 3.130266 4 C s
Vector 84 Occ=0.000000D+00 E= 2.222305D-01
MO Center= -2.1D-01, 4.8D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.814296 12 N s 44 -8.996753 2 C px
344 5.712862 15 O s 160 -5.647439 6 C px
315 5.305064 14 N s 102 -5.154957 4 C px
15 4.490807 1 C px 75 -4.276930 3 C pz
258 3.556807 12 N px 489 -3.500888 20 O s
Vector 85 Occ=0.000000D+00 E= 2.237084D-01
MO Center= 7.6D-01, -2.7D-01, 6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.382449 5 C px 237 -6.017632 11 H s
286 4.791199 13 N s 103 4.670647 4 C py
132 -4.654924 5 C py 160 -4.261555 6 C px
15 3.535405 1 C px 547 -3.522179 23 H s
315 2.753217 14 N s 74 -2.719740 3 C py
Vector 86 Occ=0.000000D+00 E= 2.289742D-01
MO Center= -4.7D-01, 3.6D-01, 1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -34.676262 7 C s 14 16.731451 1 C s
16 12.139503 1 C py 101 11.604292 4 C s
73 -8.846074 3 C px 190 8.093717 7 C py
286 7.249530 13 N s 161 6.974630 6 C py
547 -6.170472 23 H s 103 5.825561 4 C py
Vector 87 Occ=0.000000D+00 E= 2.345372D-01
MO Center= -1.0D+00, 2.0D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.815924 7 C s 14 -12.277667 1 C s
16 -11.208384 1 C py 101 -7.937827 4 C s
75 7.789871 3 C pz 190 -6.527379 7 C py
161 -4.280151 6 C py 46 -3.791238 2 C pz
547 -3.618620 23 H s 315 3.455081 14 N s
Vector 88 Occ=0.000000D+00 E= 2.384421D-01
MO Center= -9.4D-02, 2.1D-01, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.890118 7 C s 227 -6.835770 10 H s
14 6.146520 1 C s 190 5.766247 7 C py
104 -5.524276 4 C pz 75 5.283448 3 C pz
315 -4.680249 14 N s 133 4.362369 5 C pz
16 4.217597 1 C py 161 4.151523 6 C py
Vector 89 Occ=0.000000D+00 E= 2.394274D-01
MO Center= 6.4D-02, 3.6D-01, -1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.559494 7 C s 16 -7.083352 1 C py
14 -5.832084 1 C s 74 -4.592328 3 C py
191 4.324700 7 C pz 15 -4.072537 1 C px
489 3.442799 20 O s 101 -3.338529 4 C s
73 -3.214345 3 C px 237 3.199783 11 H s
Vector 90 Occ=0.000000D+00 E= 2.422390D-01
MO Center= 7.0D-01, -3.3D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -8.196279 13 N s 16 6.466968 1 C py
103 -5.918597 4 C py 547 -5.641787 23 H s
132 5.581365 5 C py 188 -5.390941 7 C s
344 -5.022152 15 O s 14 5.004273 1 C s
257 4.886125 12 N s 489 -4.049191 20 O s
Vector 91 Occ=0.000000D+00 E= 2.448737D-01
MO Center= 2.5D-01, -6.9D-01, -1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.039299 7 C s 286 9.329138 13 N s
45 8.020610 2 C py 315 -7.087777 14 N s
103 7.058003 4 C py 431 -6.297580 18 O s
14 4.401226 1 C s 161 3.991549 6 C py
131 3.772242 5 C px 237 -3.625616 11 H s
Vector 92 Occ=0.000000D+00 E= 2.495695D-01
MO Center= 4.7D-01, 1.1D+00, -4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.495054 7 C s 16 18.469344 1 C py
14 14.122466 1 C s 101 9.287022 4 C s
286 8.074997 13 N s 227 7.899464 10 H s
189 7.290395 7 C px 132 7.018774 5 C py
103 5.993047 4 C py 190 5.921459 7 C py
Vector 93 Occ=0.000000D+00 E= 2.562427D-01
MO Center= -3.1D-01, 8.6D-01, -8.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.158017 7 C s 75 -8.097859 3 C pz
46 6.677232 2 C pz 16 6.314125 1 C py
104 5.493653 4 C pz 191 -5.311069 7 C pz
217 5.023646 9 H s 14 4.943494 1 C s
207 -4.824388 8 H s 101 3.826386 4 C s
Vector 94 Occ=0.000000D+00 E= 2.599499D-01
MO Center= 4.0D-01, 1.8D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 14.167594 14 N s 188 -12.901520 7 C s
286 8.057056 13 N s 160 -6.844889 6 C px
489 -6.259283 20 O s 103 5.977688 4 C py
14 5.717904 1 C s 373 4.413058 16 O s
259 -3.794786 12 N py 237 -3.755660 11 H s
Vector 95 Occ=0.000000D+00 E= 2.706888D-01
MO Center= 7.3D-01, 1.1D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.478530 14 N s 160 -11.938514 6 C px
257 11.157565 12 N s 188 -10.958256 7 C s
16 9.649513 1 C py 131 8.863505 5 C px
489 -7.045503 20 O s 373 -6.260043 16 O s
45 -5.697403 2 C py 15 5.422904 1 C px
Vector 96 Occ=0.000000D+00 E= 2.749032D-01
MO Center= 2.1D-01, 4.5D-01, -1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -7.557580 14 N s 257 -6.737314 12 N s
44 -5.661641 2 C px 460 4.904556 19 O s
344 4.879782 15 O s 72 4.734414 3 C s
287 4.533464 13 N px 188 4.357521 7 C s
102 -4.269616 4 C px 286 -4.184674 13 N s
Vector 97 Occ=0.000000D+00 E= 2.811000D-01
MO Center= -4.4D-01, 1.6D-02, -7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.282789 1 C py 45 -13.122128 2 C py
188 -12.653400 7 C s 103 -11.291232 4 C py
74 9.931320 3 C py 286 -9.370467 13 N s
257 8.725142 12 N s 132 8.290081 5 C py
315 8.284874 14 N s 161 -7.663823 6 C py
Vector 98 Occ=0.000000D+00 E= 2.834746D-01
MO Center= 8.7D-01, 6.0D-01, 9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.121154 1 C pz 287 6.043651 13 N px
188 6.023386 7 C s 402 -5.575898 17 O s
162 -5.508117 6 C pz 74 -4.881174 3 C py
431 4.514247 18 O s 46 -4.319999 2 C pz
133 3.801070 5 C pz 73 3.783367 3 C px
Vector 99 Occ=0.000000D+00 E= 2.881564D-01
MO Center= 2.5D-01, 5.1D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.823362 14 N s 188 -12.421183 7 C s
160 -9.838285 6 C px 257 9.543988 12 N s
16 7.595057 1 C py 43 -6.229366 2 C s
14 4.815735 1 C s 489 -4.592895 20 O s
161 -4.235397 6 C py 460 -4.104286 19 O s
Vector 100 Occ=0.000000D+00 E= 2.957747D-01
MO Center= 5.3D-01, 3.1D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.822149 7 C s 14 9.479709 1 C s
161 7.905809 6 C py 190 6.961310 7 C py
160 -6.548728 6 C px 15 6.172560 1 C px
103 5.894117 4 C py 131 5.405536 5 C px
16 5.157619 1 C py 101 5.001342 4 C s
Vector 101 Occ=0.000000D+00 E= 2.996060D-01
MO Center= 5.3D-02, 5.7D-01, -5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 53.753532 7 C s 14 -29.961586 1 C s
16 -24.326358 1 C py 286 20.089664 13 N s
101 -18.140083 4 C s 190 -14.615558 7 C py
44 -12.973049 2 C px 103 11.608660 4 C py
257 -10.577899 12 N s 132 -10.104489 5 C py
Vector 102 Occ=0.000000D+00 E= 3.015930D-01
MO Center= 1.2D-01, -4.6D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.621929 14 N s 16 9.707720 1 C py
188 -8.106574 7 C s 460 -7.200264 19 O s
74 6.173779 3 C py 431 -5.827915 18 O s
161 -5.794761 6 C py 257 -5.729721 12 N s
287 -5.650320 13 N px 162 -5.497304 6 C pz
Vector 103 Occ=0.000000D+00 E= 3.055766D-01
MO Center= 1.7D-01, 9.8D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.331099 12 N s 188 7.768837 7 C s
17 7.193122 1 C pz 16 -5.907487 1 C py
132 -4.679138 5 C py 45 4.382181 2 C py
162 -4.236221 6 C pz 46 -4.151487 2 C pz
373 4.066106 16 O s 131 -4.050147 5 C px
Vector 104 Occ=0.000000D+00 E= 3.105800D-01
MO Center= -8.0D-01, 3.3D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 22.904889 12 N s 44 16.413718 2 C px
45 -14.980406 2 C py 16 13.963693 1 C py
373 -12.970561 16 O s 188 -12.040066 7 C s
259 9.511754 12 N py 74 8.765949 3 C py
160 6.850719 6 C px 17 6.775210 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.160036D-01
MO Center= 8.1D-01, -1.6D-01, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -17.582575 6 C py 315 15.822291 14 N s
132 14.024691 5 C py 103 -13.677600 4 C py
287 13.629002 13 N px 431 12.175978 18 O s
317 12.138180 14 N py 102 -11.676474 4 C px
460 -11.666558 19 O s 160 -10.858624 6 C px
Vector 106 Occ=0.000000D+00 E= 3.209261D-01
MO Center= 2.8D-01, 6.3D-01, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.562584 7 C s 160 19.010355 6 C px
16 -17.800845 1 C py 14 -17.203523 1 C s
315 -16.960927 14 N s 44 12.217227 2 C px
101 -11.405375 4 C s 15 -11.377961 1 C px
257 11.014518 12 N s 190 -9.411333 7 C py
Vector 107 Occ=0.000000D+00 E= 3.252684D-01
MO Center= 3.5D-01, -3.0D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.898146 7 C s 286 -20.331380 13 N s
103 -19.571299 4 C py 16 -17.025627 1 C py
14 -14.559720 1 C s 45 -12.053807 2 C py
101 -10.780010 4 C s 315 10.486626 14 N s
402 9.435198 17 O s 190 -9.093277 7 C py
Vector 108 Occ=0.000000D+00 E= 3.299394D-01
MO Center= 1.7D-01, 3.3D-01, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.149012 12 N s 44 9.859873 2 C px
188 8.714667 7 C s 160 7.730916 6 C px
344 -5.346113 15 O s 15 -5.266150 1 C px
75 4.867012 3 C pz 104 -4.714831 4 C pz
14 -4.630791 1 C s 315 -4.408787 14 N s
Vector 109 Occ=0.000000D+00 E= 3.326794D-01
MO Center= 4.8D-01, 7.6D-01, 8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -38.428381 7 C s 16 24.956576 1 C py
14 18.682361 1 C s 101 13.861052 4 C s
286 10.534299 13 N s 190 10.414722 7 C py
103 8.683277 4 C py 132 8.652046 5 C py
317 6.710750 14 N py 130 6.334133 5 C s
Vector 110 Occ=0.000000D+00 E= 3.435670D-01
MO Center= -7.6D-01, 1.8D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.450095 7 C s 16 20.147441 1 C py
14 14.838934 1 C s 101 11.959918 4 C s
160 -10.218034 6 C px 190 8.260872 7 C py
15 8.230883 1 C px 44 -7.325186 2 C px
74 6.756054 3 C py 132 6.113362 5 C py
Vector 111 Occ=0.000000D+00 E= 3.460534D-01
MO Center= 4.1D-02, 7.0D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.605908 7 C s 257 10.891206 12 N s
315 10.071529 14 N s 14 -8.065742 1 C s
101 -5.157125 4 C s 45 -4.812546 2 C py
161 -4.783838 6 C py 16 -4.545559 1 C py
190 -3.827627 7 C py 46 3.563547 2 C pz
Vector 112 Occ=0.000000D+00 E= 3.546837D-01
MO Center= 4.8D-01, -2.1D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.289865 12 N s 44 -8.038089 2 C px
286 -7.267120 13 N s 17 -5.890817 1 C pz
162 5.586321 6 C pz 15 5.252691 1 C px
315 -4.562233 14 N s 45 4.151700 2 C py
160 -3.909336 6 C px 159 3.577295 6 C s
Vector 113 Occ=0.000000D+00 E= 3.592844D-01
MO Center= -5.9D-02, -1.4D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.514679 7 C s 257 15.072089 12 N s
286 13.008818 13 N s 44 9.665907 2 C px
16 9.268658 1 C py 14 6.179377 1 C s
43 -5.699723 2 C s 159 -5.035165 6 C s
45 -4.576918 2 C py 373 -4.380375 16 O s
Vector 114 Occ=0.000000D+00 E= 3.690515D-01
MO Center= 2.9D-01, 4.3D-01, 2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.105108 7 C s 14 20.809610 1 C s
16 17.842333 1 C py 101 13.672289 4 C s
315 -9.743445 14 N s 190 8.111507 7 C py
130 7.326891 5 C s 161 6.349513 6 C py
103 5.638845 4 C py 72 5.467200 3 C s
Vector 115 Occ=0.000000D+00 E= 3.752303D-01
MO Center= -1.0D-01, 1.2D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.522944 7 C s 16 12.813188 1 C py
14 11.721928 1 C s 257 -11.461173 12 N s
101 9.775972 4 C s 44 -6.073678 2 C px
286 -5.715613 13 N s 75 -5.180933 3 C pz
344 4.905011 15 O s 190 4.737210 7 C py
Vector 116 Occ=0.000000D+00 E= 3.790568D-01
MO Center= 2.0D-01, -2.5D-01, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.923990 14 N s 44 6.581834 2 C px
132 -6.176818 5 C py 15 -5.181256 1 C px
45 -5.127145 2 C py 188 4.972829 7 C s
257 4.806488 12 N s 287 -4.651706 13 N px
286 4.622175 13 N s 74 4.262527 3 C py
Vector 117 Occ=0.000000D+00 E= 3.824611D-01
MO Center= 2.2D-02, -1.2D-01, -4.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.139920 7 C s 132 10.355921 5 C py
16 10.244724 1 C py 14 8.354811 1 C s
101 7.137314 4 C s 46 -6.887743 2 C pz
103 -5.117481 4 C py 286 -4.774247 13 N s
17 4.551090 1 C pz 162 -4.308158 6 C pz
Vector 118 Occ=0.000000D+00 E= 3.857388D-01
MO Center= -3.0D-01, -6.1D-01, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.063204 7 C s 16 14.263518 1 C py
14 13.823837 1 C s 101 9.215718 4 C s
190 5.802897 7 C py 74 5.642710 3 C py
75 5.407001 3 C pz 104 -4.423674 4 C pz
130 4.330619 5 C s 257 -3.901122 12 N s
Vector 119 Occ=0.000000D+00 E= 3.885989D-01
MO Center= -5.8D-01, 1.6D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.739164 7 C s 257 8.879479 12 N s
547 5.274906 23 H s 73 4.746638 3 C px
75 -4.031274 3 C pz 16 3.782116 1 C py
44 3.614814 2 C px 43 -3.556815 2 C s
161 3.389351 6 C py 72 -3.287639 3 C s
Vector 120 Occ=0.000000D+00 E= 3.960104D-01
MO Center= 2.0D-02, -7.2D-02, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -34.962228 7 C s 14 18.219282 1 C s
16 16.043367 1 C py 101 13.881300 4 C s
257 -9.499817 12 N s 190 8.533359 7 C py
72 7.141885 3 C s 74 6.896006 3 C py
130 6.420465 5 C s 286 -5.015298 13 N s
Vector 121 Occ=0.000000D+00 E= 4.017313D-01
MO Center= -5.2D-01, -1.9D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -8.699570 3 C pz 46 7.887333 2 C pz
103 -7.884015 4 C py 74 7.712173 3 C py
188 7.171111 7 C s 132 6.759863 5 C py
161 -6.001852 6 C py 104 5.882105 4 C pz
257 -4.965190 12 N s 68 -4.956659 3 C s
Vector 122 Occ=0.000000D+00 E= 4.060746D-01
MO Center= 1.6D-01, -5.0D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.385582 5 C px 44 -10.301748 2 C px
15 10.228660 1 C px 160 -8.461740 6 C px
259 7.647060 12 N py 257 -7.520958 12 N s
45 -7.146743 2 C py 72 7.061008 3 C s
103 -7.036382 4 C py 102 -6.334533 4 C px
Vector 123 Occ=0.000000D+00 E= 4.143252D-01
MO Center= 5.0D-01, 3.8D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.513602 7 C s 73 5.153299 3 C px
15 5.042254 1 C px 75 -4.882601 3 C pz
104 4.365009 4 C pz 258 3.850838 12 N px
131 3.711265 5 C px 161 3.633096 6 C py
547 3.468568 23 H s 191 -3.451290 7 C pz
Vector 124 Occ=0.000000D+00 E= 4.172511D-01
MO Center= -2.6D-01, 6.4D-01, -8.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -13.374341 2 C py 74 10.669079 3 C py
188 10.200472 7 C s 16 8.997594 1 C py
103 -7.501899 4 C py 132 5.603554 5 C py
15 5.596630 1 C px 257 5.159688 12 N s
315 -4.865451 14 N s 259 4.672924 12 N py
Vector 125 Occ=0.000000D+00 E= 4.222319D-01
MO Center= 3.5D-01, -7.1D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.362352 7 C s 160 -10.057129 6 C px
131 7.221796 5 C px 16 6.782262 1 C py
44 -6.670525 2 C px 15 6.145203 1 C px
14 5.482926 1 C s 161 -4.978373 6 C py
101 4.810556 4 C s 132 4.001557 5 C py
Vector 126 Occ=0.000000D+00 E= 4.264019D-01
MO Center= -5.7D-02, -1.9D-02, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -12.188455 13 N px 102 10.109666 4 C px
131 -9.736398 5 C px 132 -9.077522 5 C py
161 8.254821 6 C py 431 -8.114225 18 O s
160 7.927779 6 C px 103 7.261355 4 C py
402 6.148758 17 O s 44 4.920460 2 C px
Vector 127 Occ=0.000000D+00 E= 4.306752D-01
MO Center= 8.0D-02, -5.0D-01, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 6.204388 12 N py 103 -4.280916 4 C py
74 4.034669 3 C py 373 -3.928947 16 O s
289 3.781609 13 N pz 160 3.643723 6 C px
344 3.641119 15 O s 46 3.583324 2 C pz
45 -3.270168 2 C py 104 -2.958967 4 C pz
Vector 128 Occ=0.000000D+00 E= 4.314241D-01
MO Center= 1.1D-01, -1.8D-01, -9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.795842 7 C s 16 -27.770003 1 C py
14 -17.187205 1 C s 101 -12.633731 4 C s
17 7.135936 1 C pz 132 -6.725546 5 C py
46 -5.799280 2 C pz 287 -5.745454 13 N px
103 -5.104480 4 C py 315 -4.973966 14 N s
Vector 129 Occ=0.000000D+00 E= 4.369726D-01
MO Center= -2.0D-01, -6.5D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.180614 7 C s 104 -7.577733 4 C pz
14 -6.472800 1 C s 16 -6.237050 1 C py
289 5.616111 13 N pz 286 5.217659 13 N s
101 -4.984951 4 C s 259 -4.978397 12 N py
72 -3.938250 3 C s 133 3.681319 5 C pz
Vector 130 Occ=0.000000D+00 E= 4.453687D-01
MO Center= 1.7D-01, -2.7D-01, -3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -17.030924 1 C py 188 13.938013 7 C s
160 11.954669 6 C px 132 -10.955371 5 C py
287 -9.738190 13 N px 102 8.757802 4 C px
14 -8.620365 1 C s 44 8.219454 2 C px
15 -7.341333 1 C px 73 -7.009902 3 C px
Vector 131 Occ=0.000000D+00 E= 4.474238D-01
MO Center= 4.2D-01, 9.0D-01, 9.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.441074 7 C s 14 13.580951 1 C s
161 8.898934 6 C py 317 -8.853156 14 N py
287 -7.666046 13 N px 460 7.491341 19 O s
101 7.055437 4 C s 16 6.575724 1 C py
102 6.325808 4 C px 190 6.068495 7 C py
Vector 132 Occ=0.000000D+00 E= 4.494976D-01
MO Center= 8.3D-02, 3.0D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.979869 7 C s 15 -11.371965 1 C px
44 10.925325 2 C px 258 -8.625310 12 N px
132 7.886356 5 C py 16 7.520216 1 C py
162 7.138910 6 C pz 318 -6.274088 14 N pz
103 -6.174262 4 C py 17 -6.054823 1 C pz
Vector 133 Occ=0.000000D+00 E= 4.545728D-01
MO Center= 3.1D-01, 3.2D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 13.701710 1 C px 132 -10.041905 5 C py
317 -9.698227 14 N py 160 -9.288615 6 C px
161 8.615695 6 C py 103 8.312572 4 C py
316 7.634031 14 N px 44 -7.496352 2 C px
460 6.987094 19 O s 489 -4.706107 20 O s
Vector 134 Occ=0.000000D+00 E= 4.574521D-01
MO Center= -1.0D+00, -1.9D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -24.413854 1 C py 188 17.003916 7 C s
45 14.360681 2 C py 74 -13.349126 3 C py
101 -8.197566 4 C s 132 -8.163531 5 C py
43 6.732554 2 C s 14 -6.405607 1 C s
161 6.305556 6 C py 159 5.596886 6 C s
Vector 135 Occ=0.000000D+00 E= 4.648184D-01
MO Center= -3.3D-01, 8.0D-02, 3.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.177458 7 C s 16 15.268649 1 C py
132 8.170725 5 C py 74 7.518351 3 C py
45 -7.199387 2 C py 73 -7.159625 3 C px
101 6.833405 4 C s 14 6.807907 1 C s
131 -6.586304 5 C px 257 5.712225 12 N s
Vector 136 Occ=0.000000D+00 E= 4.700069D-01
MO Center= -4.1D-01, 4.5D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.521534 7 C s 103 -16.138323 4 C py
161 -13.164813 6 C py 45 -11.821528 2 C py
132 11.317984 5 C py 259 10.206142 12 N py
14 -9.983263 1 C s 74 9.644796 3 C py
317 8.487609 14 N py 160 -7.190221 6 C px
Vector 137 Occ=0.000000D+00 E= 4.764645D-01
MO Center= 9.0D-02, 2.1D-01, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.918444 1 C py 317 11.687528 14 N py
15 -11.131863 1 C px 73 -10.733984 3 C px
44 9.874049 2 C px 161 -9.268809 6 C py
132 7.958819 5 C py 188 -7.236944 7 C s
14 7.105075 1 C s 258 -7.084095 12 N px
Vector 138 Occ=0.000000D+00 E= 4.813648D-01
MO Center= -7.0D-01, 7.9D-01, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.901972 7 C s 257 9.774860 12 N s
16 9.676793 1 C py 14 9.377283 1 C s
45 -9.066818 2 C py 317 -6.530785 14 N py
101 5.836824 4 C s 162 -5.602903 6 C pz
259 5.316193 12 N py 15 5.309105 1 C px
Vector 139 Occ=0.000000D+00 E= 4.851995D-01
MO Center= 2.1D-01, -2.1D-01, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.597069 7 C s 16 -8.675752 1 C py
288 7.652363 13 N py 103 -6.420373 4 C py
97 -5.979123 4 C s 317 -5.941733 14 N py
286 -5.875205 13 N s 132 -5.752036 5 C py
489 -5.644470 20 O s 14 -5.301637 1 C s
Vector 140 Occ=0.000000D+00 E= 4.941557D-01
MO Center= 2.3D-01, -3.0D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.405381 5 C px 460 -8.390684 19 O s
317 8.121507 14 N py 315 7.517563 14 N s
287 7.326153 13 N px 161 -6.818291 6 C py
160 -6.221777 6 C px 402 -5.949603 17 O s
431 5.865638 18 O s 188 5.845707 7 C s
Vector 141 Occ=0.000000D+00 E= 4.974827D-01
MO Center= -3.1D-01, 1.2D-01, -4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.724618 7 C s 160 12.464942 6 C px
103 9.387513 4 C py 316 -8.420675 14 N px
132 -8.313709 5 C py 14 -8.228072 1 C s
288 -7.566965 13 N py 15 -7.149169 1 C px
373 6.663275 16 O s 259 -6.223225 12 N py
Vector 142 Occ=0.000000D+00 E= 5.030225D-01
MO Center= -4.6D-01, 5.2D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.848269 1 C py 45 11.518748 2 C py
315 -11.170953 14 N s 75 10.063686 3 C pz
257 -9.018655 12 N s 74 -8.715499 3 C py
287 8.666947 13 N px 431 7.944776 18 O s
46 -6.792360 2 C pz 286 -6.601069 13 N s
center of mass
--------------
x = 0.00425237 y = -0.05029813 z = 0.01460760
moments of inertia (a.u.)
------------------
3891.429942203278 -205.631805279245 -835.201260615184
-205.631805279245 3691.339841554754 134.610578039205
-835.201260615184 134.610578039205 6987.636457369345
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 0.233335 0.116668 0.116668 0.000000
1 0 1 0 0.655700 0.327850 0.327850 0.000000
1 0 0 1 -0.407919 -0.203960 -0.203960 0.000000
2 2 0 0 -107.961497 -915.659748 -915.659748 1723.357999
2 1 1 0 -0.831598 -56.302555 -56.302555 111.773513
2 1 0 1 -6.675782 -216.275350 -216.275350 425.874918
2 0 2 0 -103.905268 -982.498955 -982.498955 1861.092642
2 0 1 1 -0.001444 36.375822 36.375822 -72.753089
2 0 0 2 -71.443495 -116.297628 -116.297628 161.151762
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.491653 2.568251 -0.113286 0.080205 -0.008327 0.025010
2 C -2.031263 1.201336 -0.582524 -0.089541 -0.127642 -0.000650
3 C -2.110083 -1.391935 -0.472976 0.053692 0.068645 -0.036566
4 C 0.172460 -2.835496 0.317099 -0.009657 -0.025372 0.009252
5 C 2.331302 -1.613354 0.840704 -0.017902 -0.026717 0.000479
6 C 2.574207 1.173406 0.609685 -0.003227 0.046527 -0.004680
7 C 0.765135 5.409529 -0.522185 -0.001328 -0.007763 0.008770
8 H 2.278219 5.750266 -1.935719 -0.000313 0.003395 -0.016813
9 H 1.222732 6.363501 1.289722 -0.002216 0.005471 0.013854
10 H -0.829152 6.426807 -1.358672 0.005082 0.015541 -0.008105
11 H 3.972151 -2.694787 1.425556 0.000875 -0.003218 0.000057
12 N -4.390095 2.557271 -0.984941 -0.047406 0.026697 -0.033857
13 N 0.044110 -5.540091 0.556943 0.007441 -0.012075 -0.001347
14 N 5.037578 2.255463 1.128226 0.033085 0.017543 0.002746
15 O -6.309943 1.416312 -1.320311 0.041184 0.055331 0.019921
16 O -4.524473 4.773674 -0.630542 -0.017154 -0.076716 -0.003572
17 O 1.860420 -6.726707 1.183104 -0.061002 0.008326 -0.015545
18 O -1.895713 -6.625323 0.168397 0.052516 0.001870 0.010881
19 O 5.391864 4.480257 1.090753 0.010305 -0.063488 0.007383
20 O 6.757305 0.900813 1.677569 -0.033279 0.058600 -0.010888
21 O -3.400558 -2.515188 -2.390387 0.014768 0.052519 0.089225
22 H -4.048867 -1.619836 -3.850314 -0.015216 -0.010265 -0.019053
23 H -3.627911 -1.835586 0.840062 -0.000912 0.001116 -0.036502
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1027.91 |
----------------------------------------
| WALL | 0.29 | 1034.17 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -960.16046443 0.0D+00 0.08526 0.02165 0.00000 0.00000 5738.7
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 1.53860 0.07870
2 Stretch 1 6 1.38046 -0.02920
3 Stretch 1 7 1.52591 0.01684
4 Stretch 2 3 1.37416 -0.08526
5 Stretch 2 12 1.45544 0.02523
6 Stretch 3 4 1.48906 0.01036
7 Stretch 3 21 1.35984 -0.07060
8 Stretch 3 23 1.08767 -0.02289
9 Stretch 4 5 1.34169 0.00358
10 Stretch 4 13 1.43843 0.00139
11 Stretch 5 6 1.48532 0.03090
12 Stretch 5 11 1.08500 0.00241
13 Stretch 6 14 1.44998 0.01395
14 Stretch 7 8 1.11047 0.01165
15 Stretch 7 9 1.11032 0.01397
16 Stretch 7 10 1.09430 0.00701
17 Stretch 12 15 1.19506 -0.06592
18 Stretch 12 16 1.18990 -0.07516
19 Stretch 13 17 1.19495 -0.05775
20 Stretch 13 18 1.19407 -0.04792
21 Stretch 14 19 1.19231 -0.06119
22 Stretch 14 20 1.19438 -0.06318
23 Stretch 21 22 0.96904 0.01556
24 Bend 1 2 3 119.27639 -0.00177
25 Bend 1 2 12 122.41365 0.00314
26 Bend 1 6 5 118.98541 -0.01849
27 Bend 1 6 14 123.98632 0.00060
28 Bend 1 7 8 108.89876 -0.00053
29 Bend 1 7 9 110.25658 -0.00254
30 Bend 1 7 10 117.96691 0.01101
31 Bend 2 1 6 119.08208 -0.00078
32 Bend 2 1 7 121.51001 0.00570
33 Bend 2 3 4 119.96951 0.02542
34 Bend 2 3 21 114.85260 -0.01265
35 Bend 2 3 23 105.36207 -0.00783
36 Bend 2 12 15 120.11564 0.01258
37 Bend 2 12 16 120.93989 0.00431
38 Bend 3 2 12 118.19497 -0.00137
39 Bend 3 4 5 120.09153 0.00052
40 Bend 3 4 13 119.79553 -0.00355
41 Bend 3 21 22 123.98229 0.02063
42 Bend 4 3 21 113.11722 -0.00321
43 Bend 4 3 23 107.99375 -0.00197
44 Bend 4 5 6 122.36190 -0.00484
45 Bend 4 5 11 119.08332 0.00122
46 Bend 4 13 17 120.61968 0.01139
47 Bend 4 13 18 120.26028 0.00867
48 Bend 5 4 13 120.10520 0.00304
49 Bend 5 6 14 117.02002 0.01788
50 Bend 6 1 7 119.36936 -0.00492
51 Bend 6 5 11 118.54732 0.00361
52 Bend 6 14 19 121.88057 0.00651
53 Bend 6 14 20 119.60640 0.01211
54 Bend 8 7 9 110.52474 0.00337
55 Bend 8 7 10 101.74409 -0.00786
56 Bend 9 7 10 107.08486 -0.00367
57 Bend 15 12 16 118.07286 -0.01829
58 Bend 17 13 18 119.11036 -0.02005
59 Bend 19 14 20 118.48147 -0.01865
60 Bend 21 3 23 90.65719 -0.00984
61 Torsion 1 2 3 4 5.40543 -0.00098
62 Torsion 1 2 3 21 -134.64007 -0.01261
63 Torsion 1 2 3 23 127.29126 0.00705
64 Torsion 1 2 12 15 -179.33329 0.00498
65 Torsion 1 2 12 16 -10.22616 -0.00564
66 Torsion 1 6 5 4 1.52446 -0.00102
67 Torsion 1 6 5 11 -179.47836 -0.00173
68 Torsion 1 6 14 19 4.11187 0.00080
69 Torsion 1 6 14 20 -177.96305 -0.00070
70 Torsion 2 1 6 5 1.72578 -0.00078
71 Torsion 2 1 6 14 -179.35149 -0.00109
72 Torsion 2 1 7 8 -121.71340 0.00221
73 Torsion 2 1 7 9 116.86268 -0.00002
74 Torsion 2 1 7 10 -6.53976 -0.00144
75 Torsion 2 3 4 5 -2.23350 0.00001
76 Torsion 2 3 4 13 176.75606 0.00054
77 Torsion 2 3 21 22 7.44389 0.01215
78 Torsion 3 2 1 6 -5.23184 0.00001
79 Torsion 3 2 1 7 172.49528 -0.00025
80 Torsion 3 2 12 15 -3.26345 0.00496
81 Torsion 3 2 12 16 165.84368 -0.00565
82 Torsion 3 4 5 6 -1.40918 -0.00171
83 Torsion 3 4 5 11 179.59882 -0.00102
84 Torsion 3 4 13 17 179.81915 0.00070
85 Torsion 3 4 13 18 -1.32285 0.00112
86 Torsion 4 3 2 12 -170.79107 -0.00117
87 Torsion 4 3 21 22 -135.33560 -0.01057
88 Torsion 4 5 6 14 -177.47286 -0.00058
89 Torsion 5 4 3 21 138.45156 0.00771
90 Torsion 5 4 3 23 -122.81912 -0.00589
91 Torsion 5 4 13 17 -1.19143 0.00120
92 Torsion 5 4 13 18 177.66656 0.00162
93 Torsion 5 6 1 7 -176.05073 -0.00077
94 Torsion 5 6 14 19 -176.94593 0.00014
95 Torsion 5 6 14 20 0.97916 -0.00136
96 Torsion 6 1 2 12 170.79705 0.00001
97 Torsion 6 1 7 8 56.00734 0.00205
98 Torsion 6 1 7 9 -65.41659 -0.00019
99 Torsion 6 1 7 10 171.18097 -0.00161
100 Torsion 6 5 4 13 179.60442 -0.00216
101 Torsion 7 1 2 12 -11.47583 -0.00025
102 Torsion 7 1 6 14 2.87200 -0.00108
103 Torsion 11 5 4 13 0.61241 -0.00148
104 Torsion 11 5 6 14 1.52432 -0.00129
105 Torsion 12 2 3 21 49.16343 -0.01280
106 Torsion 12 2 3 23 -48.90524 0.00687
107 Torsion 13 4 3 21 -42.55888 0.00823
108 Torsion 13 4 3 23 56.17043 -0.00537
109 Torsion 22 21 3 23 114.73864 -0.00335
Restricting large step in mode 16 eval= 3.0D-02 step= 3.5D-01 new= 3.0D-01
Restricting large step in mode 17 eval= 3.4D-02 step=-3.7D-01 new=-3.0D-01
Restricting large step in mode 20 eval= 3.9D-02 step= 6.3D-01 new= 3.0D-01
Restricting large step in mode 24 eval= 5.5D-02 step=-3.8D-01 new=-3.0D-01
Restricting large step in mode 33 eval= 6.3D-02 step= 3.4D-01 new= 3.0D-01
Restricting large step in mode 34 eval= 6.3D-02 step= 3.6D-01 new= 3.0D-01
Restricting large step in mode 35 eval= 6.3D-02 step= 3.9D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.78137E-07
Largest S eigenvalue : 4.70965E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.78D-07 6.06D-07 9.12D-07 9.43D-07 2.01D-06 4.71D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 5702.9
Time prior to 1st pass: 5702.9
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685079
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.1133191551 -2.23D+03 3.58D-03 8.07D-01 6060.4
d= 0,ls=0.0,diis 2 -960.2083383367 -9.50D-02 5.46D-04 3.12D-02 6400.1
d= 0,ls=0.0,diis 3 -960.2072272284 1.11D-03 2.84D-04 4.69D-02 6739.9
d= 0,ls=0.0,diis 4 -960.2114972618 -4.27D-03 9.62D-05 4.02D-03 7079.0
d= 0,ls=0.0,diis 5 -960.2118010553 -3.04D-04 4.34D-05 1.07D-03 7417.7
d= 0,ls=0.0,diis 6 -960.2118922128 -9.12D-05 1.71D-05 1.56D-04 7757.5
d= 0,ls=0.0,diis 7 -960.2119065632 -1.44D-05 5.29D-06 9.16D-06 8096.9
d= 0,ls=0.0,diis 8 -960.2119073084 -7.45D-07 2.24D-06 3.10D-06 8436.7
Total DFT energy = -960.211907308408
One electron energy = -3844.493888139207
Coulomb energy = 1739.428918130283
Exchange-Corr. energy = -120.071210781843
Nuclear repulsion energy = 1264.924273482360
Numeric. integr. density = 126.000006231690
Total iterative time = 2733.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.010401D+01
MO Center= 3.0D-01, 2.9D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565123 7 C s 176 0.454834 7 C s
Vector 18 Occ=2.000000D+00 E=-1.125497D+00
MO Center= 5.7D-02, -3.1D+00, 3.6D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.397889 13 N s 423 0.274035 18 O s
394 0.252606 17 O s 427 0.153600 18 O s
Vector 19 Occ=2.000000D+00 E=-1.117520D+00
MO Center= 2.9D+00, 1.1D+00, 6.5D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.396194 14 N s 452 -0.264349 19 O s
481 -0.260415 20 O s 456 -0.151777 19 O s
485 -0.151242 20 O s
Vector 20 Occ=2.000000D+00 E=-1.109661D+00
MO Center= -2.4D+00, 1.6D+00, -4.8D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.397062 12 N s 336 0.263948 15 O s
365 0.259715 16 O s 369 0.153277 16 O s
340 0.151373 15 O s
Vector 21 Occ=2.000000D+00 E=-9.565794D-01
MO Center= 5.4D-02, -3.1D+00, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.357166 17 O s 423 0.341342 18 O s
398 -0.256831 17 O s 427 0.241730 18 O s
279 -0.195498 13 N px
Vector 22 Occ=2.000000D+00 E=-9.494319D-01
MO Center= 2.9D+00, 1.2D+00, 6.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.360106 19 O s 481 0.353128 20 O s
456 -0.264128 19 O s 485 0.262072 20 O s
309 -0.195138 14 N py
Vector 23 Occ=2.000000D+00 E=-9.463450D-01
MO Center= -2.2D+00, 9.8D-01, -6.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.323901 16 O s 336 0.300258 15 O s
369 -0.242864 16 O s 340 0.223775 15 O s
510 0.215574 21 O s 251 -0.153640 12 N py
Vector 24 Occ=2.000000D+00 E=-9.321984D-01
MO Center= -1.9D+00, -6.3D-01, -1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.437589 21 O s 514 -0.298366 21 O s
336 0.187548 15 O s 365 -0.156260 16 O s
Vector 25 Occ=2.000000D+00 E=-8.100388D-01
MO Center= 3.3D-01, 1.4D-01, 6.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.239957 6 C s 6 0.212100 1 C s
122 0.191909 5 C s 93 0.190468 4 C s
35 0.185423 2 C s
Vector 26 Occ=2.000000D+00 E=-7.476503D-01
MO Center= -1.3D-01, -5.5D-01, 6.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.280569 4 C s 6 0.185823 1 C s
35 0.180115 2 C s 122 -0.155306 5 C s
Vector 27 Occ=2.000000D+00 E=-7.330800D-01
MO Center= 2.7D-01, 5.0D-01, 6.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.249445 6 C s 35 0.217926 2 C s
Vector 28 Occ=2.000000D+00 E=-6.662714D-01
MO Center= 1.6D-01, 1.5D+00, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.288705 7 C s 6 -0.217883 1 C s
Vector 29 Occ=2.000000D+00 E=-6.312758D-01
MO Center= 7.9D-02, -6.0D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.217474 13 N s 188 0.161206 7 C s
64 -0.154578 3 C s 249 0.153259 12 N s
307 0.153150 14 N s
Vector 30 Occ=2.000000D+00 E=-6.135362D-01
MO Center= -6.9D-02, -3.9D-01, -3.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.298749 3 C s 122 0.267640 5 C s
307 -0.152633 14 N s
Vector 31 Occ=2.000000D+00 E=-5.733016D-01
MO Center= 2.2D-01, 9.9D-01, -6.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.281802 7 C s 6 0.214029 1 C s
Vector 32 Occ=2.000000D+00 E=-5.059588D-01
MO Center= -5.1D-01, 9.7D-01, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.230227 12 N s 35 0.189525 2 C s
369 0.177256 16 O s 307 0.174707 14 N s
336 0.172187 15 O s 340 0.170716 15 O s
365 0.161825 16 O s
Vector 33 Occ=2.000000D+00 E=-4.952264D-01
MO Center= 6.4D-01, -3.6D-01, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.199808 13 N s 456 0.176876 19 O s
307 -0.175956 14 N s 93 -0.174888 4 C s
452 0.171487 19 O s 423 -0.159983 18 O s
427 -0.154487 18 O s 398 -0.154333 17 O s
Vector 34 Occ=2.000000D+00 E=-4.674836D-01
MO Center= 1.1D-01, -1.2D+00, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.343743 7 C s 16 -0.248284 1 C py
101 -0.176989 4 C s 280 0.169109 13 N py
427 0.160482 18 O s 398 0.157760 17 O s
Vector 35 Occ=2.000000D+00 E=-4.445662D-01
MO Center= -3.0D-01, -2.2D-01, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.160246 21 O pz
Vector 36 Occ=2.000000D+00 E=-4.342039D-01
MO Center= 3.5D-02, -1.8D-01, 2.8D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.136975 3 C px 456 -0.134594 19 O s
281 0.124661 13 N pz
Vector 37 Occ=2.000000D+00 E=-4.312094D-01
MO Center= 2.1D-01, -7.7D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.205718 7 C s 281 -0.196539 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.247852D-01
MO Center= 1.2D-01, -3.9D-01, 1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.163759 17 O s
Vector 39 Occ=2.000000D+00 E=-4.231373D-01
MO Center= 1.5D+00, -1.2D-01, 4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.242967 14 N pz 281 0.177904 13 N pz
314 -0.158113 14 N pz 188 0.156959 7 C s
306 -0.154101 14 N pz
Vector 40 Occ=2.000000D+00 E=-4.196759D-01
MO Center= -6.1D-01, 8.7D-01, -9.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.253875 12 N pz 256 0.163188 12 N pz
248 0.161196 12 N pz
Vector 41 Occ=2.000000D+00 E=-4.179822D-01
MO Center= -2.0D-01, 1.6D-02, 3.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.301644 7 C s 16 -0.184576 1 C py
340 -0.177342 15 O s 485 -0.161813 20 O s
101 -0.155805 4 C s
Vector 42 Occ=2.000000D+00 E=-4.081663D-01
MO Center= 8.7D-01, -1.0D+00, 3.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.169927 13 N px 427 0.159540 18 O s
456 0.157588 19 O s
Vector 43 Occ=2.000000D+00 E=-3.908124D-01
MO Center= -1.4D+00, 8.7D-01, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.169439 15 O s 251 0.167811 12 N py
367 -0.155086 16 O py
Vector 44 Occ=2.000000D+00 E=-3.797696D-01
MO Center= 9.4D-01, 2.1D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.156395 5 C py
Vector 45 Occ=2.000000D+00 E=-3.572607D-01
MO Center= -1.1D+00, -5.0D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.218256 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.304081D-01
MO Center= 3.0D-01, 1.9D+00, -7.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.187437 7 C pz 215 0.185858 9 H s
Vector 47 Occ=2.000000D+00 E=-3.252670D-01
MO Center= 7.4D-02, 6.3D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.168262 7 C pz
Vector 48 Occ=2.000000D+00 E=-3.036056D-01
MO Center= -7.6D-02, 8.7D-01, -3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.166053 21 O py 181 0.161936 7 C px
Vector 49 Occ=2.000000D+00 E=-2.935499D-01
MO Center= 5.1D-02, 1.5D+00, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.165949 10 H s
Vector 50 Occ=2.000000D+00 E=-2.554700D-01
MO Center= -1.2D+00, -5.8D-01, -7.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.273409 21 O py 516 0.237962 21 O py
508 0.187360 21 O py 514 -0.174408 21 O s
Vector 51 Occ=2.000000D+00 E=-2.490581D-01
MO Center= 5.9D-01, 1.2D-01, 7.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.189351 6 C pz 125 -0.185812 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.140297D-01
MO Center= 4.2D-01, -1.5D-02, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.205240 12 N s 453 0.188190 19 O px
315 0.176134 14 N s 457 0.175856 19 O px
425 -0.175505 18 O py 429 -0.157232 18 O py
16 0.156597 1 C py 482 0.152789 20 O px
188 -0.151871 7 C s
Vector 53 Occ=2.000000D+00 E=-2.102099D-01
MO Center= -1.5D-01, -2.7D+00, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.268798 17 O pz 426 -0.252109 18 O pz
401 0.245047 17 O pz 430 -0.226371 18 O pz
393 0.181263 17 O pz 422 -0.169147 18 O pz
Vector 54 Occ=2.000000D+00 E=-2.082954D-01
MO Center= 2.0D+00, 1.1D+00, 4.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.274850 20 O pz 488 0.251524 20 O pz
455 -0.211742 19 O pz 459 -0.192121 19 O pz
480 0.185549 20 O pz 453 0.169162 19 O px
457 0.157900 19 O px
Vector 55 Occ=2.000000D+00 E=-2.074197D-01
MO Center= 3.4D-01, 5.7D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.198319 16 O pz 339 -0.188627 15 O pz
372 0.184179 16 O pz 343 -0.173855 15 O pz
455 0.173160 19 O pz 459 0.159037 19 O pz
396 0.151945 17 O py 482 0.150355 20 O px
Vector 56 Occ=2.000000D+00 E=-2.050928D-01
MO Center= -9.8D-02, -1.3D+00, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.222095 17 O py 400 0.208974 17 O py
188 0.203262 7 C s 392 0.152509 17 O py
Vector 57 Occ=2.000000D+00 E=-1.964246D-01
MO Center= -1.4D+00, 7.7D-01, -3.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 -0.256805 15 O py 342 -0.242699 15 O py
160 -0.201974 6 C px 344 0.186482 15 O s
15 0.178198 1 C px 334 -0.175913 15 O py
337 0.163394 15 O px 341 0.161420 15 O px
258 0.159791 12 N px 257 -0.158386 12 N s
Vector 58 Occ=2.000000D+00 E=-1.929695D-01
MO Center= 1.1D-02, -2.1D+00, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.259861 18 O py 429 0.249770 18 O py
287 0.205345 13 N px 132 0.196907 5 C py
431 0.179831 18 O s 421 0.175864 18 O py
424 -0.161272 18 O px 317 0.159937 14 N py
395 -0.153927 17 O px 161 -0.153086 6 C py
Vector 59 Occ=2.000000D+00 E=-1.893535D-01
MO Center= 2.0D+00, 9.7D-02, 5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 -0.234222 20 O py 487 -0.212437 20 O py
482 -0.195041 20 O px 486 -0.194814 20 O px
453 0.173898 19 O px 457 0.170317 19 O px
396 0.161786 17 O py 479 -0.161712 20 O py
317 0.160663 14 N py 400 0.150652 17 O py
Vector 60 Occ=2.000000D+00 E=-1.836308D-01
MO Center= -1.9D-01, -2.2D-01, -2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.188171 2 C pz 96 -0.165962 4 C pz
42 0.164027 2 C pz 9 0.153303 1 C pz
100 -0.150536 4 C pz
Vector 61 Occ=2.000000D+00 E=-1.720552D-01
MO Center= -1.1D+00, -5.0D-01, -7.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.294479 21 O px 515 0.283815 21 O px
507 0.199561 21 O px
Vector 62 Occ=2.000000D+00 E=-1.669904D-01
MO Center= -1.4D+00, 1.9D+00, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.316570 16 O px 370 -0.309995 16 O px
362 -0.215825 16 O px 338 -0.179830 15 O py
342 -0.155863 15 O py 181 -0.152610 7 C px
373 -0.151230 16 O s
Vector 63 Occ=2.000000D+00 E=-1.095135D-01
MO Center= -2.7D-02, 1.6D-01, 4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -0.210807 2 C pz 158 0.205153 6 C pz
154 0.203732 6 C pz 38 -0.200595 2 C pz
100 -0.155140 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.259856D-02
MO Center= -5.0D-01, -2.6D-01, 1.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.229189 7 C s 13 -0.215513 1 C pz
256 0.211336 12 N pz 285 -0.198931 13 N pz
252 0.189729 12 N pz 9 -0.187276 1 C pz
281 -0.179570 13 N pz 129 0.171118 5 C pz
101 -0.168797 4 C s 44 0.165877 2 C px
Vector 65 Occ=0.000000D+00 E= 2.158661D-02
MO Center= 1.3D+00, -6.2D-03, 4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -0.281443 14 N pz 310 -0.249081 14 N pz
459 0.202398 19 O pz 547 0.201333 23 H s
488 0.187356 20 O pz 285 -0.186905 13 N pz
188 -0.184423 7 C s 455 0.183421 19 O pz
281 -0.168834 13 N pz 484 0.167817 20 O pz
Vector 66 Occ=0.000000D+00 E= 7.493643D-02
MO Center= -2.8D-01, 9.2D-02, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -0.648981 2 C px 537 -0.595445 22 H s
75 -0.590711 3 C pz 227 -0.544065 10 H s
104 0.481048 4 C pz 160 -0.461948 6 C px
15 0.461636 1 C px 46 0.355042 2 C pz
102 -0.343935 4 C px 188 0.334359 7 C s
Vector 67 Occ=0.000000D+00 E= 9.664078D-02
MO Center= 3.6D-01, 2.6D+00, -8.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.679276 7 C s 101 -3.462803 4 C s
14 -3.162615 1 C s 16 -2.446020 1 C py
45 -2.429315 2 C py 44 -2.405497 2 C px
43 2.254004 2 C s 207 -2.253805 8 H s
74 -1.895204 3 C py 227 -1.656585 10 H s
Vector 68 Occ=0.000000D+00 E= 1.124231D-01
MO Center= -6.7D-01, 1.1D+00, -6.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.696496 7 C s 101 -8.436519 4 C s
14 -7.724151 1 C s 16 -6.009641 1 C py
72 -3.406069 3 C s 190 -3.365080 7 C py
102 3.261293 4 C px 73 2.929135 3 C px
74 -2.915546 3 C py 130 -2.820858 5 C s
Vector 69 Occ=0.000000D+00 E= 1.146172D-01
MO Center= -2.1D-01, 3.9D-01, 6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 3.178259 23 H s 237 2.764473 11 H s
75 -2.658669 3 C pz 217 2.213990 9 H s
315 -2.077146 14 N s 131 -2.019394 5 C px
207 -1.945892 8 H s 160 1.688410 6 C px
227 -1.634493 10 H s 104 1.479786 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.246614D-01
MO Center= 7.8D-01, 2.1D-01, -5.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.987982 11 H s 131 -3.287392 5 C px
286 -3.073058 13 N s 132 2.942553 5 C py
547 -2.747587 23 H s 103 -2.424471 4 C py
207 2.422425 8 H s 73 -2.359091 3 C px
227 -2.289712 10 H s 315 -2.280846 14 N s
Vector 71 Occ=0.000000D+00 E= 1.297954D-01
MO Center= -1.1D+00, -3.3D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -3.876003 23 H s 75 2.774137 3 C pz
73 -2.076431 3 C px 104 -1.925448 4 C pz
237 1.826950 11 H s 131 -1.642757 5 C px
537 1.582715 22 H s 227 -1.497071 10 H s
217 1.347416 9 H s 315 -1.239010 14 N s
Vector 72 Occ=0.000000D+00 E= 1.383246D-01
MO Center= 5.2D-02, 1.8D+00, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -4.929671 9 H s 227 4.099965 10 H s
191 3.013238 7 C pz 207 2.450231 8 H s
17 -1.951696 1 C pz 315 1.500909 14 N s
547 1.239866 23 H s 259 -1.207658 12 N py
237 1.187079 11 H s 162 1.173297 6 C pz
Vector 73 Occ=0.000000D+00 E= 1.399335D-01
MO Center= 6.2D-01, 1.9D+00, -8.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.191736 10 H s 237 4.815396 11 H s
188 -4.497676 7 C s 207 -4.025827 8 H s
189 3.881531 7 C px 16 3.615366 1 C py
132 2.939884 5 C py 131 -2.862957 5 C px
73 -2.242561 3 C px 44 2.163222 2 C px
Vector 74 Occ=0.000000D+00 E= 1.506896D-01
MO Center= -4.4D-01, 1.3D+00, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.575330 7 C s 257 -8.286696 12 N s
44 -7.719973 2 C px 16 -7.353272 1 C py
101 -6.586500 4 C s 14 -6.444652 1 C s
43 5.488082 2 C s 315 -5.329138 14 N s
190 -4.655361 7 C py 74 -4.168477 3 C py
Vector 75 Occ=0.000000D+00 E= 1.660155D-01
MO Center= 5.1D-01, -1.5D+00, -9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.927797 13 N s 103 9.704267 4 C py
188 -3.992559 7 C s 45 3.909536 2 C py
161 3.631412 6 C py 237 3.523914 11 H s
72 -2.791239 3 C s 131 -2.585286 5 C px
344 -2.341004 15 O s 159 -2.336478 6 C s
Vector 76 Occ=0.000000D+00 E= 1.785726D-01
MO Center= 7.8D-01, 7.6D-01, 1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -8.220950 6 C px 315 7.734218 14 N s
44 -7.610810 2 C px 188 7.306315 7 C s
257 -4.866256 12 N s 101 -4.680871 4 C s
227 -4.530571 10 H s 14 -4.497691 1 C s
16 -3.587197 1 C py 46 -3.341312 2 C pz
Vector 77 Occ=0.000000D+00 E= 1.801876D-01
MO Center= 4.5D-01, 5.4D-02, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.216441 7 C s 257 -8.625674 12 N s
44 -7.915096 2 C px 160 -7.477020 6 C px
16 6.031612 1 C py 101 5.886763 4 C s
14 5.329839 1 C s 15 5.297987 1 C px
102 -4.794173 4 C px 227 -4.312104 10 H s
Vector 78 Occ=0.000000D+00 E= 1.866922D-01
MO Center= -1.5D-01, 3.7D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.835782 7 C s 16 -8.920577 1 C py
101 -8.161985 4 C s 14 -7.955554 1 C s
190 -4.996802 7 C py 74 -4.792603 3 C py
45 -3.535740 2 C py 44 -3.526395 2 C px
43 3.135275 2 C s 130 -2.025279 5 C s
Vector 79 Occ=0.000000D+00 E= 1.923796D-01
MO Center= 2.9D-01, 6.7D-02, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.824014 7 C s 101 -17.506148 4 C s
14 -17.417412 1 C s 16 -16.583687 1 C py
190 -10.735254 7 C py 45 -8.353542 2 C py
74 -7.858164 3 C py 72 -5.210657 3 C s
130 -4.953279 5 C s 102 4.888567 4 C px
Vector 80 Occ=0.000000D+00 E= 2.001409D-01
MO Center= -2.4D-01, 1.2D+00, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.239100 7 C s 101 11.073566 4 C s
14 10.012470 1 C s 16 7.348156 1 C py
72 5.031107 3 C s 74 4.878941 3 C py
130 4.844722 5 C s 286 -4.743590 13 N s
190 4.673358 7 C py 460 -4.648163 19 O s
Vector 81 Occ=0.000000D+00 E= 2.029518D-01
MO Center= -5.2D-01, 1.4D+00, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.558995 7 C s 46 -5.377370 2 C pz
207 -5.240542 8 H s 14 5.136273 1 C s
17 5.085927 1 C pz 101 5.043703 4 C s
191 -4.804555 7 C pz 16 4.311492 1 C py
162 -3.703004 6 C pz 73 -3.449110 3 C px
Vector 82 Occ=0.000000D+00 E= 2.153650D-01
MO Center= -1.9D-01, 1.6D+00, 2.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.643916 7 C s 286 6.236814 13 N s
74 -5.805499 3 C py 101 -5.433648 4 C s
16 -5.431342 1 C py 43 5.010590 2 C s
103 4.750152 4 C py 14 -4.274202 1 C s
132 -4.145063 5 C py 217 -4.134515 9 H s
Vector 83 Occ=0.000000D+00 E= 2.198904D-01
MO Center= -5.5D-01, -1.5D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.598133 7 C s 101 8.710806 4 C s
14 8.336117 1 C s 160 -6.287651 6 C px
131 6.093826 5 C px 547 -5.775518 23 H s
102 -5.610880 4 C px 72 4.972727 3 C s
315 4.646834 14 N s 16 4.495197 1 C py
Vector 84 Occ=0.000000D+00 E= 2.228543D-01
MO Center= -2.2D-02, 1.6D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -4.680571 12 N s 188 -3.786411 7 C s
73 3.169795 3 C px 104 -2.995137 4 C pz
315 2.924269 14 N s 373 2.891114 16 O s
286 -2.852650 13 N s 15 -2.637535 1 C px
189 2.617285 7 C px 161 -2.471874 6 C py
Vector 85 Occ=0.000000D+00 E= 2.235934D-01
MO Center= -3.3D-01, 4.8D-01, 1.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.123620 12 N s 188 8.295357 7 C s
44 -7.962072 2 C px 73 5.529266 3 C px
344 5.244979 15 O s 315 5.036886 14 N s
102 -4.889062 4 C px 160 -4.442227 6 C px
131 3.993883 5 C px 217 -3.434409 9 H s
Vector 86 Occ=0.000000D+00 E= 2.277364D-01
MO Center= 4.9D-01, 6.1D-01, -1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.758553 7 C s 101 -15.509680 4 C s
14 -14.268923 1 C s 16 -11.877852 1 C py
190 -7.529180 7 C py 74 -6.868067 3 C py
73 6.584829 3 C px 45 -4.907301 2 C py
227 4.900388 10 H s 72 -4.536209 3 C s
Vector 87 Occ=0.000000D+00 E= 2.338898D-01
MO Center= -5.1D-01, -5.3D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.544609 7 C s 75 7.882999 3 C pz
14 -7.131586 1 C s 101 -7.109398 4 C s
16 -5.606851 1 C py 46 -4.349121 2 C pz
131 -4.232579 5 C px 17 3.967659 1 C pz
45 -3.457804 2 C py 518 3.383793 21 O s
Vector 88 Occ=0.000000D+00 E= 2.393166D-01
MO Center= -1.8D-01, -7.5D-02, -6.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.245431 10 H s 15 -5.753350 1 C px
188 5.449077 7 C s 74 -4.225847 3 C py
189 4.205012 7 C px 73 -4.164542 3 C px
547 -4.041531 23 H s 190 -3.917681 7 C py
161 -3.737176 6 C py 237 3.700451 11 H s
Vector 89 Occ=0.000000D+00 E= 2.423096D-01
MO Center= 6.2D-01, 4.6D-01, -3.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.505034 7 C s 14 6.627914 1 C s
16 5.905039 1 C py 101 5.673890 4 C s
191 -4.793961 7 C pz 237 -4.596014 11 H s
489 -4.347778 20 O s 131 4.253367 5 C px
217 4.058645 9 H s 17 3.997053 1 C pz
Vector 90 Occ=0.000000D+00 E= 2.432418D-01
MO Center= 5.4D-01, -6.0D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.038546 7 C s 286 -10.292036 13 N s
103 -7.845158 4 C py 257 5.618128 12 N s
161 -5.153267 6 C py 75 4.890063 3 C pz
132 4.884378 5 C py 237 4.486861 11 H s
402 4.424067 17 O s 14 -4.404258 1 C s
Vector 91 Occ=0.000000D+00 E= 2.487299D-01
MO Center= 3.8D-03, -2.0D-01, -4.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.454903 7 C s 286 12.310695 13 N s
45 12.091757 2 C py 315 -8.781111 14 N s
103 8.630223 4 C py 14 7.546611 1 C s
101 6.310735 4 C s 257 -5.737697 12 N s
190 5.653585 7 C py 75 4.971631 3 C pz
Vector 92 Occ=0.000000D+00 E= 2.565013D-01
MO Center= 8.3D-02, 1.0D+00, 4.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.432097 7 C s 16 14.578034 1 C py
101 9.749592 4 C s 14 8.915281 1 C s
315 7.657100 14 N s 74 7.210715 3 C py
43 -7.185850 2 C s 227 5.809071 10 H s
217 -5.544270 9 H s 44 5.455027 2 C px
Vector 93 Occ=0.000000D+00 E= 2.574221D-01
MO Center= 1.9D-01, 7.2D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.405522 7 C s 16 18.558648 1 C py
101 14.982681 4 C s 14 13.687669 1 C s
44 8.519370 2 C px 43 -7.632279 2 C s
46 7.330501 2 C pz 315 7.222939 14 N s
75 -7.083994 3 C pz 74 6.180827 3 C py
Vector 94 Occ=0.000000D+00 E= 2.637364D-01
MO Center= 5.9D-01, 2.8D-01, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.150930 14 N s 132 6.475633 5 C py
16 6.389549 1 C py 257 6.387587 12 N s
286 -5.445474 13 N s 103 -4.836645 4 C py
373 -4.553729 16 O s 237 4.549607 11 H s
133 -4.547367 5 C pz 74 3.874405 3 C py
Vector 95 Occ=0.000000D+00 E= 2.743079D-01
MO Center= 4.9D-01, 4.2D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.894788 6 C px 15 -9.043492 1 C px
131 -8.019879 5 C px 315 -6.702996 14 N s
102 6.490414 4 C px 489 6.319929 20 O s
373 5.484837 16 O s 188 5.395224 7 C s
44 5.080765 2 C px 286 -4.965856 13 N s
Vector 96 Occ=0.000000D+00 E= 2.765402D-01
MO Center= 2.3D-01, 3.4D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.740645 14 N s 188 -6.523480 7 C s
44 6.497808 2 C px 257 5.883654 12 N s
460 -5.554508 19 O s 286 5.187082 13 N s
43 -4.638917 2 C s 103 4.613167 4 C py
45 4.601510 2 C py 344 -4.590135 15 O s
Vector 97 Occ=0.000000D+00 E= 2.835385D-01
MO Center= 5.6D-01, 7.0D-02, -4.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -7.366426 13 N px 431 -6.077373 18 O s
17 -5.921921 1 C pz 402 5.636193 17 O s
74 5.216945 3 C py 45 -4.726225 2 C py
162 4.191849 6 C pz 317 3.975720 14 N py
460 -3.802246 19 O s 489 3.681940 20 O s
Vector 98 Occ=0.000000D+00 E= 2.876568D-01
MO Center= -3.2D-02, 2.7D-02, 6.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.644387 1 C py 188 -11.062239 7 C s
74 9.516223 3 C py 257 9.051644 12 N s
315 8.652175 14 N s 160 -8.607588 6 C px
43 -7.466181 2 C s 45 -7.296331 2 C py
15 7.090780 1 C px 101 5.953448 4 C s
Vector 99 Occ=0.000000D+00 E= 2.901748D-01
MO Center= 1.5D-01, 5.3D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -13.643702 14 N s 257 -10.999571 12 N s
160 7.658602 6 C px 286 -5.375849 13 N s
489 5.313420 20 O s 373 4.549060 16 O s
43 4.173111 2 C s 131 -4.088502 5 C px
17 -4.055328 1 C pz 162 3.661599 6 C pz
Vector 100 Occ=0.000000D+00 E= 2.931899D-01
MO Center= 4.2D-01, 3.9D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.951512 14 N s 16 9.600526 1 C py
161 -9.128023 6 C py 257 8.617855 12 N s
43 -6.724635 2 C s 188 -6.663069 7 C s
160 -6.481223 6 C px 74 6.272667 3 C py
373 -6.204193 16 O s 131 5.812898 5 C px
Vector 101 Occ=0.000000D+00 E= 2.976788D-01
MO Center= -7.3D-03, -6.3D-02, 5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.698209 1 C py 74 10.441558 3 C py
188 -10.333909 7 C s 161 -10.312220 6 C py
103 -10.040028 4 C py 286 -8.135129 13 N s
101 7.353331 4 C s 73 -6.985182 3 C px
315 6.474829 14 N s 132 6.292037 5 C py
Vector 102 Occ=0.000000D+00 E= 3.024874D-01
MO Center= -1.6D-01, 4.4D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -48.395301 7 C s 14 24.957725 1 C s
101 22.757675 4 C s 16 20.917123 1 C py
286 -18.302383 13 N s 44 15.715938 2 C px
257 14.278697 12 N s 190 12.474746 7 C py
103 -12.223093 4 C py 132 9.993615 5 C py
Vector 103 Occ=0.000000D+00 E= 3.054628D-01
MO Center= 1.7D-02, 4.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.600512 7 C s 16 -13.019789 1 C py
101 -12.249123 4 C s 14 -11.333682 1 C s
44 -9.449185 2 C px 74 -8.220603 3 C py
17 -7.946204 1 C pz 162 6.647443 6 C pz
73 6.084651 3 C px 191 5.420645 7 C pz
Vector 104 Occ=0.000000D+00 E= 3.099655D-01
MO Center= -3.7D-01, 6.6D-01, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 23.358498 12 N s 44 17.246093 2 C px
160 16.813034 6 C px 315 -16.216693 14 N s
45 -13.029948 2 C py 188 11.419085 7 C s
373 -9.599711 16 O s 15 -7.993752 1 C px
102 6.991614 4 C px 460 6.118497 19 O s
Vector 105 Occ=0.000000D+00 E= 3.181595D-01
MO Center= 6.6D-01, 5.8D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 20.951790 6 C py 188 -16.252512 7 C s
132 -16.095124 5 C py 317 -14.112489 14 N py
103 12.203262 4 C py 287 -11.406101 13 N px
460 11.141224 19 O s 315 -10.777504 14 N s
102 8.926427 4 C px 160 8.401550 6 C px
Vector 106 Occ=0.000000D+00 E= 3.241243D-01
MO Center= 3.9D-01, -6.3D-03, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.821368 7 C s 16 -14.140462 1 C py
101 -10.228893 4 C s 14 -8.588946 1 C s
44 -8.582516 2 C px 257 -8.348947 12 N s
74 -7.333755 3 C py 286 -7.291400 13 N s
103 -6.015247 4 C py 43 5.877383 2 C s
Vector 107 Occ=0.000000D+00 E= 3.253044D-01
MO Center= -3.7D-01, 2.6D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.095641 7 C s 101 -20.105700 4 C s
16 -17.997366 1 C py 14 -17.127631 1 C s
15 -13.979344 1 C px 257 12.454579 12 N s
45 -11.956989 2 C py 190 -11.872804 7 C py
160 11.305512 6 C px 74 -10.702399 3 C py
Vector 108 Occ=0.000000D+00 E= 3.316284D-01
MO Center= -5.3D-01, -1.3D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.601512 7 C s 16 -17.582823 1 C py
286 -15.563793 13 N s 101 -15.426589 4 C s
103 -13.469537 4 C py 14 -13.282029 1 C s
45 -9.194816 2 C py 315 8.806287 14 N s
190 -7.785399 7 C py 102 6.683310 4 C px
Vector 109 Occ=0.000000D+00 E= 3.345078D-01
MO Center= 1.6D-01, -3.6D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.733604 7 C s 16 19.974895 1 C py
286 13.261628 13 N s 101 13.247089 4 C s
14 11.375067 1 C s 44 10.768533 2 C px
103 8.675608 4 C py 132 7.713161 5 C py
160 6.860141 6 C px 43 -6.716139 2 C s
Vector 110 Occ=0.000000D+00 E= 3.350550D-01
MO Center= 6.9D-01, 2.3D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.173911 7 C s 257 -12.166273 12 N s
101 10.711070 4 C s 14 10.185936 1 C s
16 9.790699 1 C py 45 9.205988 2 C py
103 8.041214 4 C py 17 -6.312774 1 C pz
286 6.244946 13 N s 162 6.168090 6 C pz
Vector 111 Occ=0.000000D+00 E= 3.474996D-01
MO Center= 1.8D-01, 3.0D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.556120 14 N s 160 -8.773926 6 C px
44 -7.487648 2 C px 15 7.442913 1 C px
17 -4.550657 1 C pz 75 -3.827709 3 C pz
46 3.634715 2 C pz 43 -3.471234 2 C s
188 -3.156387 7 C s 258 3.107203 12 N px
Vector 112 Occ=0.000000D+00 E= 3.508851D-01
MO Center= -5.6D-01, -2.1D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.814555 7 C s 257 -14.948430 12 N s
16 -12.212062 1 C py 43 9.270718 2 C s
44 -9.249923 2 C px 74 -8.956780 3 C py
161 7.967501 6 C py 132 -7.823181 5 C py
315 -7.672764 14 N s 286 -7.124199 13 N s
Vector 113 Occ=0.000000D+00 E= 3.548715D-01
MO Center= 3.9D-01, 5.6D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.399778 12 N s 44 -7.328909 2 C px
188 -7.257339 7 C s 45 6.179352 2 C py
160 -6.060643 6 C px 286 -5.360751 13 N s
14 5.113797 1 C s 344 4.854773 15 O s
15 4.709781 1 C px 101 4.531927 4 C s
Vector 114 Occ=0.000000D+00 E= 3.569131D-01
MO Center= 4.9D-01, -4.8D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -5.686890 6 C pz 17 5.530282 1 C pz
257 -4.763844 12 N s 102 -4.518274 4 C px
46 -4.293373 2 C pz 44 -3.845948 2 C px
16 3.660995 1 C py 287 3.558994 13 N px
188 -3.210170 7 C s 104 3.105036 4 C pz
Vector 115 Occ=0.000000D+00 E= 3.720517D-01
MO Center= -6.8D-02, -3.6D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.819094 7 C s 16 7.326825 1 C py
131 6.579244 5 C px 14 5.452331 1 C s
74 5.392317 3 C py 286 4.892139 13 N s
44 4.799049 2 C px 101 4.522611 4 C s
17 -3.923698 1 C pz 317 3.492622 14 N py
Vector 116 Occ=0.000000D+00 E= 3.729727D-01
MO Center= -3.7D-01, -1.3D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.005105 2 C px 160 -8.802321 6 C px
103 -8.012572 4 C py 257 -7.461897 12 N s
188 7.234623 7 C s 132 6.966274 5 C py
161 -6.687538 6 C py 344 6.102595 15 O s
259 5.913964 12 N py 15 5.433862 1 C px
Vector 117 Occ=0.000000D+00 E= 3.781394D-01
MO Center= 7.7D-01, 6.7D-02, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.559141 7 C s 74 8.431998 3 C py
16 8.225047 1 C py 101 7.480196 4 C s
315 7.387800 14 N s 75 -5.922619 3 C pz
259 5.440044 12 N py 287 -5.265201 13 N px
132 -5.204066 5 C py 14 5.125536 1 C s
Vector 118 Occ=0.000000D+00 E= 3.824071D-01
MO Center= -6.9D-01, -5.5D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.086083 7 C s 16 -12.525036 1 C py
101 -11.616484 4 C s 74 -11.524609 3 C py
14 -9.875779 1 C s 257 7.578290 12 N s
286 7.510724 13 N s 103 5.254394 4 C py
190 -4.565928 7 C py 72 -4.527789 3 C s
Vector 119 Occ=0.000000D+00 E= 3.846949D-01
MO Center= 4.6D-01, 1.1D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 53.815665 7 C s 101 -27.092421 4 C s
14 -25.110916 1 C s 16 -23.638880 1 C py
190 -12.245283 7 C py 45 -11.470582 2 C py
130 -9.546385 5 C s 72 -8.836509 3 C s
74 -7.390233 3 C py 15 -7.029965 1 C px
Vector 120 Occ=0.000000D+00 E= 3.880182D-01
MO Center= -1.2D-01, -1.0D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.052124 7 C s 132 10.386430 5 C py
16 10.152629 1 C py 101 10.076412 4 C s
103 -10.059974 4 C py 286 -9.663478 13 N s
161 -8.300286 6 C py 257 -8.253897 12 N s
74 7.375250 3 C py 14 7.339065 1 C s
Vector 121 Occ=0.000000D+00 E= 3.965993D-01
MO Center= -5.4D-01, -7.4D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.212068 7 C s 14 -16.454849 1 C s
101 -15.988467 4 C s 75 -9.695921 3 C pz
16 -9.662374 1 C py 45 -9.127784 2 C py
161 -8.825274 6 C py 72 -7.926135 3 C s
104 7.832177 4 C pz 190 -7.534813 7 C py
Vector 122 Occ=0.000000D+00 E= 4.069768D-01
MO Center= -6.4D-01, -1.4D-01, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.044055 12 N s 287 -8.748570 13 N px
188 7.526831 7 C s 431 -5.678682 18 O s
15 5.193994 1 C px 14 -5.091975 1 C s
373 -5.074903 16 O s 402 4.995909 17 O s
102 4.715478 4 C px 45 -4.132179 2 C py
Vector 123 Occ=0.000000D+00 E= 4.094042D-01
MO Center= 2.1D-02, -4.6D-02, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 9.419517 12 N py 15 8.736030 1 C px
72 7.224152 3 C s 44 -7.050933 2 C px
45 -6.358830 2 C py 257 -6.286112 12 N s
131 6.050365 5 C px 160 -5.822019 6 C px
74 5.318041 3 C py 344 5.079738 15 O s
Vector 124 Occ=0.000000D+00 E= 4.154168D-01
MO Center= -5.2D-01, 4.7D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.292008 1 C py 74 6.007285 3 C py
103 -5.135801 4 C py 45 -4.816072 2 C py
160 -4.754086 6 C px 15 4.684189 1 C px
132 4.361361 5 C py 10 -4.107073 1 C s
131 4.098719 5 C px 75 -3.915585 3 C pz
Vector 125 Occ=0.000000D+00 E= 4.178416D-01
MO Center= -2.5D-01, -5.1D-01, 5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.586719 6 C py 287 -7.221254 13 N px
45 7.169932 2 C py 317 -6.800739 14 N py
15 6.203349 1 C px 132 -5.921214 5 C py
188 -5.848388 7 C s 315 -5.464698 14 N s
460 4.804450 19 O s 103 4.567856 4 C py
Vector 126 Occ=0.000000D+00 E= 4.191919D-01
MO Center= -7.2D-02, 3.9D-01, 2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.360041 7 C s 16 9.935572 1 C py
101 6.811380 4 C s 74 6.720050 3 C py
14 6.587414 1 C s 102 -4.422730 4 C px
43 -3.914403 2 C s 44 3.810925 2 C px
131 3.757327 5 C px 160 -3.128422 6 C px
Vector 127 Occ=0.000000D+00 E= 4.279832D-01
MO Center= -2.8D-01, 5.3D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -16.121241 2 C px 15 14.542814 1 C px
131 13.211274 5 C px 160 -12.694864 6 C px
258 9.864315 12 N px 102 -8.318849 4 C px
73 6.698579 3 C px 16 -6.413338 1 C py
287 5.451462 13 N px 17 5.326185 1 C pz
Vector 128 Occ=0.000000D+00 E= 4.304074D-01
MO Center= 8.9D-01, 8.2D-01, 6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.851203 7 C s 160 8.295211 6 C px
14 -8.097404 1 C s 45 -7.592891 2 C py
101 -7.001948 4 C s 161 5.847619 6 C py
132 -5.395263 5 C py 131 -4.768481 5 C px
317 -4.693329 14 N py 257 4.353198 12 N s
Vector 129 Occ=0.000000D+00 E= 4.338368D-01
MO Center= -4.3D-03, 1.6D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -6.176387 6 C py 188 5.908459 7 C s
45 -5.807947 2 C py 317 4.257854 14 N py
16 4.214959 1 C py 344 -4.008461 15 O s
287 -3.923940 13 N px 74 3.665448 3 C py
318 -3.571847 14 N pz 132 3.379545 5 C py
Vector 130 Occ=0.000000D+00 E= 4.365359D-01
MO Center= 4.4D-01, -1.4D+00, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.887574 7 C s 16 19.509713 1 C py
101 13.272671 4 C s 14 11.338068 1 C s
104 -9.298636 4 C pz 43 -7.639380 2 C s
289 7.143501 13 N pz 45 7.092862 2 C py
103 6.186891 4 C py 259 -5.743403 12 N py
Vector 131 Occ=0.000000D+00 E= 4.423165D-01
MO Center= 1.3D-01, -1.2D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.694553 1 C py 188 -12.305899 7 C s
102 -9.486321 4 C px 15 9.247244 1 C px
160 -8.962670 6 C px 101 8.810780 4 C s
14 7.297907 1 C s 287 6.868763 13 N px
131 6.106489 5 C px 43 -5.646539 2 C s
Vector 132 Occ=0.000000D+00 E= 4.448206D-01
MO Center= -3.2D-01, -3.1D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.993505 1 C px 44 8.855882 2 C px
258 -8.573494 12 N px 188 7.179081 7 C s
160 6.618824 6 C px 316 -5.027036 14 N px
103 -4.757025 4 C py 257 -4.689395 12 N s
315 4.637911 14 N s 46 4.426326 2 C pz
Vector 133 Occ=0.000000D+00 E= 4.513050D-01
MO Center= 3.8D-01, 1.1D+00, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -13.469788 1 C py 189 -5.818162 7 C px
161 5.573173 6 C py 344 5.232549 15 O s
101 -5.145591 4 C s 259 5.109962 12 N py
460 4.900004 19 O s 257 -4.812500 12 N s
315 -4.632059 14 N s 316 4.223595 14 N px
Vector 134 Occ=0.000000D+00 E= 4.531619D-01
MO Center= -8.4D-01, 1.5D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.943521 7 C s 45 7.121631 2 C py
547 5.702464 23 H s 15 -5.387924 1 C px
74 5.133838 3 C py 315 4.543831 14 N s
546 4.207678 23 H s 73 3.732419 3 C px
206 3.633206 8 H s 72 -3.408986 3 C s
Vector 135 Occ=0.000000D+00 E= 4.571454D-01
MO Center= 4.0D-01, 2.2D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -17.083499 5 C py 161 14.967444 6 C py
103 14.727995 4 C py 317 -13.070975 14 N py
287 -7.561416 13 N px 188 -7.437364 7 C s
162 7.026428 6 C pz 45 6.413255 2 C py
460 6.192284 19 O s 286 -5.665059 13 N s
Vector 136 Occ=0.000000D+00 E= 4.590906D-01
MO Center= -6.3D-01, -3.3D-02, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.828648 7 C s 16 6.293090 1 C py
317 -5.508377 14 N py 73 5.306757 3 C px
39 -5.138409 2 C s 103 4.998696 4 C py
101 4.637245 4 C s 161 4.432886 6 C py
460 4.211950 19 O s 97 -3.922080 4 C s
Vector 137 Occ=0.000000D+00 E= 4.620037D-01
MO Center= 7.1D-01, -1.9D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -11.875011 5 C py 188 -10.607593 7 C s
160 10.558965 6 C px 161 9.163073 6 C py
317 -8.255002 14 N py 131 -7.073234 5 C px
103 6.996666 4 C py 287 -6.836598 13 N px
44 6.544104 2 C px 286 -6.434427 13 N s
Vector 138 Occ=0.000000D+00 E= 4.666422D-01
MO Center= 2.8D-01, 3.9D-01, -3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.102006 7 C s 16 -25.765423 1 C py
101 -21.313344 4 C s 14 -16.110342 1 C s
74 -14.419182 3 C py 43 11.541374 2 C s
132 -11.066627 5 C py 257 -9.032171 12 N s
73 8.877042 3 C px 17 7.746816 1 C pz
Vector 139 Occ=0.000000D+00 E= 4.723805D-01
MO Center= -3.6D-01, 3.9D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.135182 7 C s 103 11.015139 4 C py
101 9.820347 4 C s 131 -9.718991 5 C px
161 9.579241 6 C py 14 9.249544 1 C s
45 8.660116 2 C py 317 -7.938343 14 N py
132 -7.923054 5 C py 160 6.709823 6 C px
Vector 140 Occ=0.000000D+00 E= 4.788209D-01
MO Center= -3.0D-02, 7.2D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -13.280736 1 C px 317 11.983360 14 N py
161 -9.008813 6 C py 259 -7.960897 12 N py
45 7.677347 2 C py 460 -7.626843 19 O s
44 6.702795 2 C px 315 6.239210 14 N s
373 6.226442 16 O s 74 -5.596116 3 C py
Vector 141 Occ=0.000000D+00 E= 4.802792D-01
MO Center= -9.7D-02, -1.2D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.934072 7 C s 16 -9.811665 1 C py
101 -8.088901 4 C s 14 -7.867084 1 C s
286 7.689699 13 N s 44 -5.959422 2 C px
431 -5.745339 18 O s 74 -5.712917 3 C py
97 5.709023 4 C s 288 -4.531040 13 N py
Vector 142 Occ=0.000000D+00 E= 4.866748D-01
MO Center= 3.4D-01, -2.1D-01, 3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 13.729357 3 C py 287 -10.034951 13 N px
103 -9.753387 4 C py 73 -9.564578 3 C px
45 -9.495291 2 C py 489 8.261296 20 O s
402 8.239106 17 O s 160 8.189711 6 C px
316 -7.743955 14 N px 44 7.517972 2 C px
Vector 143 Occ=0.000000D+00 E= 4.934141D-01
MO Center= -2.4D-01, 1.1D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.567334 7 C s 16 -15.005879 1 C py
102 13.258397 4 C px 101 -12.050083 4 C s
14 -11.425030 1 C s 160 10.745918 6 C px
132 -10.098620 5 C py 131 -9.208922 5 C px
287 -8.842865 13 N px 15 -8.642453 1 C px
Vector 144 Occ=0.000000D+00 E= 4.996114D-01
MO Center= -1.1D+00, -9.1D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 9.382976 3 C pz 188 8.294222 7 C s
518 7.837821 21 O s 16 -7.671485 1 C py
101 -7.120194 4 C s 286 -6.988660 13 N s
17 6.317105 1 C pz 103 -6.134806 4 C py
46 -5.317606 2 C pz 14 -5.297474 1 C s
Vector 145 Occ=0.000000D+00 E= 5.082858D-01
MO Center= 7.0D-01, 2.1D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -12.979455 3 C py 188 11.793189 7 C s
315 -11.415413 14 N s 16 -10.657723 1 C py
44 -9.394393 2 C px 43 7.322305 2 C s
316 -6.902917 14 N px 101 -6.685077 4 C s
14 -5.990435 1 C s 155 -5.987783 6 C s
center of mass
--------------
x = 0.05160348 y = -0.04823440 z = 0.01814485
moments of inertia (a.u.)
------------------
3883.357236507195 -63.116873031250 -818.464492052312
-63.116873031250 3541.171427385806 162.198554614910
-818.464492052312 162.198554614910 6802.894381614067
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.047096 -2.741541 -2.741541 5.435986
1 0 1 0 0.794624 0.296646 0.296646 0.201333
1 0 0 1 -0.348500 -0.370567 -0.370567 0.392634
2 2 0 0 -107.911678 -874.571288 -874.571288 1641.230898
2 1 1 0 -0.123767 -19.294865 -19.294865 38.465963
2 1 0 1 -7.312648 -212.363750 -212.363750 417.414851
2 0 2 0 -104.894856 -977.166045 -977.166045 1849.437235
2 0 1 1 0.147857 43.329663 43.329663 -86.511469
2 0 0 2 -71.964620 -119.951511 -119.951511 167.938403
Line search:
step= 1.00 grad=-1.7D-01 hess= 1.2D-01 energy= -960.211907 mode=downhill
new step= 0.72 predicted energy= -960.220981
--------
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 C 6.0000 0.22374598 1.37855741 -0.06292942
2 C 6.0000 -1.03734504 0.68535135 -0.28669635
3 C 6.0000 -1.15286136 -0.75910489 -0.24502199
4 C 6.0000 0.08523890 -1.47934984 0.16737149
5 C 6.0000 1.22239029 -0.82615630 0.43493946
6 C 6.0000 1.32314525 0.60895558 0.31273092
7 C 6.0000 0.32872489 2.86693050 -0.28528101
8 H 1.0000 1.12105726 3.06640353 -1.01745597
9 H 1.0000 0.56840139 3.38775923 0.64683029
10 H 1.0000 -0.57008068 3.30965336 -0.70559057
11 H 1.0000 2.10088923 -1.37898890 0.74174871
12 N 7.0000 -2.23951446 1.43543265 -0.47516366
13 N 7.0000 0.07153419 -2.90841490 0.31801497
14 N 7.0000 2.64106583 1.10393898 0.59470509
15 O 8.0000 -3.26925578 0.77401710 -0.70758896
16 O 8.0000 -2.23160851 2.67316135 -0.32279988
17 O 8.0000 1.13135300 -3.45806628 0.65059414
18 O 8.0000 -0.99250129 -3.49970848 0.13592000
19 O 8.0000 2.86562453 2.32242746 0.57993448
20 O 8.0000 3.49835956 0.24504625 0.86326340
21 O 8.0000 -1.79930538 -1.39704688 -1.34321951
22 H 1.0000 -2.06861588 -0.84772051 -2.07296124
23 H 1.0000 -1.96274961 -1.01720144 0.47311240
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1264.7721618233
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.9307494266 0.1253822360 0.3554318430
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.70287E-07
Largest S eigenvalue : 4.45840E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.70D-07 6.40D-07 9.30D-07 9.85D-07 2.12D-06 4.46D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 8441.0
Time prior to 1st pass: 8441.0
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685079
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2121984634 -2.22D+03 1.12D-03 6.15D-02 8781.7
d= 0,ls=0.0,diis 2 -960.2198201076 -7.62D-03 1.79D-04 3.43D-03 9137.0
d= 0,ls=0.0,diis 3 -960.2193175903 5.03D-04 1.15D-04 9.27D-03 9493.0
d= 0,ls=0.0,diis 4 -960.2201160122 -7.98D-04 3.87D-05 6.87D-04 9848.6
d= 0,ls=0.0,diis 5 -960.2201703896 -5.44D-05 1.40D-05 1.21D-04 10204.8
d= 0,ls=0.0,diis 6 -960.2201810276 -1.06D-05 4.86D-06 1.01D-05 10562.1
d= 0,ls=0.0,diis 7 -960.2201817950 -7.67D-07 2.22D-06 2.27D-06 10917.4
Total DFT energy = -960.220181795039
One electron energy = -3844.072629271598
Coulomb energy = 1739.213654497314
Exchange-Corr. energy = -120.133368844009
Nuclear repulsion energy = 1264.772161823254
Numeric. integr. density = 125.999974983671
Total iterative time = 2476.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.010920D+01
MO Center= 3.3D-01, 2.9D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565138 7 C s 176 0.454895 7 C s
Vector 18 Occ=2.000000D+00 E=-1.139106D+00
MO Center= 4.5D-02, -3.2D+00, 3.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.395547 13 N s 423 -0.271047 18 O s
394 -0.255681 17 O s 427 -0.151465 18 O s
Vector 19 Occ=2.000000D+00 E=-1.132716D+00
MO Center= 2.9D+00, 1.2D+00, 6.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.393145 14 N s 452 0.265230 19 O s
481 0.260779 20 O s 456 0.152466 19 O s
Vector 20 Occ=2.000000D+00 E=-1.123022D+00
MO Center= -2.5D+00, 1.6D+00, -4.9D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.394217 12 N s 336 0.264735 15 O s
365 0.260034 16 O s 369 0.153059 16 O s
340 0.151907 15 O s
Vector 21 Occ=2.000000D+00 E=-9.627752D-01
MO Center= 3.1D-02, -3.1D+00, 3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.354832 17 O s 423 0.342722 18 O s
398 -0.254526 17 O s 427 0.241373 18 O s
279 -0.199359 13 N px
Vector 22 Occ=2.000000D+00 E=-9.566668D-01
MO Center= 3.0D+00, 1.2D+00, 6.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.357207 19 O s 481 -0.354031 20 O s
456 0.261377 19 O s 485 -0.259453 20 O s
309 0.197670 14 N py
Vector 23 Occ=2.000000D+00 E=-9.511055D-01
MO Center= -2.3D+00, 9.8D-01, -6.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.323163 16 O s 336 0.300601 15 O s
369 -0.239075 16 O s 340 0.222010 15 O s
510 0.215586 21 O s 251 -0.159165 12 N py
Vector 24 Occ=2.000000D+00 E=-9.362948D-01
MO Center= -1.9D+00, -6.2D-01, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.435211 21 O s 514 -0.296504 21 O s
336 0.186187 15 O s 365 -0.154018 16 O s
Vector 25 Occ=2.000000D+00 E=-8.074579D-01
MO Center= 3.7D-01, 4.6D-02, 8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.240632 6 C s 6 0.204347 1 C s
93 0.200506 4 C s 122 0.198355 5 C s
35 0.172413 2 C s
Vector 26 Occ=2.000000D+00 E=-7.469447D-01
MO Center= 5.7D-02, -6.8D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.287889 4 C s 6 -0.187911 1 C s
Vector 27 Occ=2.000000D+00 E=-7.324126D-01
MO Center= 9.6D-03, 6.4D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.250716 2 C s 151 -0.233587 6 C s
257 -0.150192 12 N s
Vector 28 Occ=2.000000D+00 E=-6.641024D-01
MO Center= 2.7D-01, 1.5D+00, -9.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.294534 7 C s 6 0.223337 1 C s
Vector 29 Occ=2.000000D+00 E=-6.312180D-01
MO Center= 1.2D-01, -5.8D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.213923 13 N s 188 -0.183679 7 C s
307 -0.156882 14 N s 249 -0.152897 12 N s
Vector 30 Occ=2.000000D+00 E=-6.133687D-01
MO Center= -2.0D-01, -3.9D-01, -7.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.297161 3 C s 122 -0.266638 5 C s
Vector 31 Occ=2.000000D+00 E=-5.707531D-01
MO Center= 2.7D-01, 1.0D+00, -6.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.282990 7 C s 6 -0.217420 1 C s
Vector 32 Occ=2.000000D+00 E=-5.027447D-01
MO Center= -3.3D-01, 8.3D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.218243 12 N s 307 -0.187858 14 N s
35 -0.180990 2 C s 369 -0.170598 16 O s
336 -0.164413 15 O s 340 -0.163324 15 O s
365 -0.154328 16 O s 485 0.152352 20 O s
Vector 33 Occ=2.000000D+00 E=-4.929501D-01
MO Center= 5.0D-01, -4.3D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.201327 13 N s 93 -0.173137 4 C s
456 0.171881 19 O s 398 -0.164054 17 O s
452 0.162674 19 O s 423 -0.159433 18 O s
307 -0.159037 14 N s 427 -0.155200 18 O s
394 -0.155138 17 O s
Vector 34 Occ=2.000000D+00 E=-4.668512D-01
MO Center= -5.9D-02, -1.2D+00, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.355537 7 C s 16 0.253702 1 C py
427 -0.167964 18 O s 280 -0.167805 13 N py
398 -0.162135 17 O s 101 0.160170 4 C s
423 -0.155820 18 O s 14 0.154202 1 C s
394 -0.151776 17 O s
Vector 35 Occ=2.000000D+00 E=-4.463809D-01
MO Center= -1.9D-01, -4.1D-01, -2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.183377 21 O pz
Vector 36 Occ=2.000000D+00 E=-4.387448D-01
MO Center= 1.2D-01, -1.1D+00, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.226719 13 N pz
Vector 37 Occ=2.000000D+00 E=-4.340575D-01
MO Center= 7.2D-01, -9.7D-02, 2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.146550 14 N pz
Vector 38 Occ=2.000000D+00 E=-4.303082D-01
MO Center= 1.7D+00, 1.0D-02, 4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.253751 14 N pz 281 0.163001 13 N pz
314 -0.161386 14 N pz 306 -0.160987 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.251683D-01
MO Center= -5.5D-01, 2.8D-01, -3.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -0.145452 16 O s 367 -0.133032 16 O py
Vector 40 Occ=2.000000D+00 E=-4.244189D-01
MO Center= -1.2D+00, 5.6D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.266789 12 N pz 188 0.188400 7 C s
248 -0.169592 12 N pz 256 -0.167678 12 N pz
16 -0.157831 1 C py
Vector 41 Occ=2.000000D+00 E=-4.208448D-01
MO Center= -3.6D-02, 2.7D-02, 6.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.231438 7 C s 340 -0.180627 15 O s
485 -0.166343 20 O s 336 -0.152556 15 O s
Vector 42 Occ=2.000000D+00 E=-4.098655D-01
MO Center= 1.1D+00, -1.0D+00, 4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.170982 13 N px 427 0.164567 18 O s
456 0.161750 19 O s 309 -0.153023 14 N py
Vector 43 Occ=2.000000D+00 E=-3.917754D-01
MO Center= -1.5D+00, 1.0D+00, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.176358 12 N py 340 -0.174691 15 O s
367 0.164058 16 O py 369 0.158921 16 O s
Vector 44 Occ=2.000000D+00 E=-3.821013D-01
MO Center= 8.4D-01, 1.6D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.152929 5 C py
Vector 45 Occ=2.000000D+00 E=-3.606195D-01
MO Center= -1.1D+00, -5.2D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.221447 3 C pz 68 -0.153744 3 C s
Vector 46 Occ=2.000000D+00 E=-3.301954D-01
MO Center= 3.7D-01, 1.9D+00, -7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.192206 7 C pz 215 -0.186179 9 H s
Vector 47 Occ=2.000000D+00 E=-3.263712D-01
MO Center= 9.9D-02, 5.8D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.166749 7 C pz
Vector 48 Occ=2.000000D+00 E=-3.019487D-01
MO Center= 1.6D-01, 7.7D-01, -2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.162857 1 C py 512 -0.159655 21 O py
Vector 49 Occ=2.000000D+00 E=-2.900321D-01
MO Center= 4.0D-02, 1.8D+00, -2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.182405 7 C px 225 0.182332 10 H s
Vector 50 Occ=2.000000D+00 E=-2.513533D-01
MO Center= -1.1D+00, -5.9D-01, -6.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.265593 21 O py 516 0.232957 21 O py
508 0.181933 21 O py 514 -0.164955 21 O s
Vector 51 Occ=2.000000D+00 E=-2.486761D-01
MO Center= 5.5D-01, 1.2D-02, 5.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.188293 5 C pz 154 0.188162 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.170161D-01
MO Center= 6.5D-01, -3.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.201814 7 C s 453 -0.187349 19 O px
425 0.181377 18 O py 16 -0.175395 1 C py
457 -0.174374 19 O px 396 0.169526 17 O py
315 -0.169449 14 N s 429 0.161272 18 O py
257 -0.160792 12 N s 400 0.152911 17 O py
Vector 53 Occ=2.000000D+00 E=-2.104993D-01
MO Center= 1.3D-01, -2.8D+00, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.266758 17 O pz 426 0.246770 18 O pz
401 -0.242886 17 O pz 430 0.220692 18 O pz
393 -0.179655 17 O pz 422 0.165401 18 O pz
Vector 54 Occ=2.000000D+00 E=-2.085567D-01
MO Center= 2.8D+00, 1.2D+00, 6.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.310820 20 O pz 488 0.284142 20 O pz
455 -0.265635 19 O pz 459 -0.241976 19 O pz
480 0.209266 20 O pz 451 -0.178385 19 O pz
Vector 55 Occ=2.000000D+00 E=-2.076397D-01
MO Center= 4.6D-01, -6.0D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.196107 17 O py 400 -0.183016 17 O py
368 -0.159577 16 O pz 482 -0.158545 20 O px
Vector 56 Occ=2.000000D+00 E=-2.036866D-01
MO Center= -1.4D+00, 1.3D-01, -2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.217328 15 O pz 368 -0.217154 16 O pz
372 -0.203640 16 O pz 343 0.199824 15 O pz
188 0.150239 7 C s
Vector 57 Occ=2.000000D+00 E=-1.964989D-01
MO Center= -1.6D+00, 8.9D-01, -3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.242755 15 O py 342 0.231646 15 O py
160 0.192657 6 C px 15 -0.185062 1 C px
344 -0.172792 15 O s 44 0.171448 2 C px
257 0.169211 12 N s 337 -0.166948 15 O px
334 0.166103 15 O py 258 -0.161183 12 N px
Vector 58 Occ=2.000000D+00 E=-1.912291D-01
MO Center= 7.0D-03, -1.6D+00, 2.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.238566 18 O py 429 -0.228680 18 O py
132 -0.188572 5 C py 287 -0.166902 13 N px
421 -0.161226 18 O py 317 -0.157894 14 N py
424 0.151110 18 O px
Vector 59 Occ=2.000000D+00 E=-1.891193D-01
MO Center= 1.7D+00, -1.6D-01, 5.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 -0.224947 20 O py 487 -0.202161 20 O py
453 0.195286 19 O px 457 0.190129 19 O px
396 0.167261 17 O py 400 0.159051 17 O py
479 -0.155021 20 O py 486 -0.150362 20 O px
Vector 60 Occ=2.000000D+00 E=-1.816185D-01
MO Center= -1.1D-01, -2.7D-01, -1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.180367 2 C pz 96 0.165994 4 C pz
42 -0.157708 2 C pz 9 -0.156635 1 C pz
100 0.151161 4 C pz
Vector 61 Occ=2.000000D+00 E=-1.717231D-01
MO Center= -7.0D-01, 1.2D+00, -2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.268613 16 O px 370 0.262574 16 O px
362 0.183512 16 O px 511 0.165150 21 O px
515 0.158885 21 O px
Vector 62 Occ=2.000000D+00 E=-1.662724D-01
MO Center= -1.8D+00, 3.6D-02, -7.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.264623 21 O px 515 -0.256504 21 O px
338 0.190701 15 O py 68 0.187406 3 C s
366 0.182346 16 O px 507 -0.179217 21 O px
370 0.177973 16 O px 342 0.170497 15 O py
Vector 63 Occ=2.000000D+00 E=-1.059605D-01
MO Center= -1.4D-01, 2.0D-01, 7.0D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.227129 2 C pz 38 0.213274 2 C pz
158 -0.203032 6 C pz 154 -0.199249 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.652687D-02
MO Center= -3.3D-01, -6.7D-01, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.275455 7 C s 285 0.218981 13 N pz
13 0.206925 1 C pz 281 0.196192 13 N pz
129 -0.192540 5 C pz 44 -0.192010 2 C px
256 -0.182012 12 N pz 9 0.179873 1 C pz
133 -0.178721 5 C pz 101 0.178029 4 C s
Vector 65 Occ=0.000000D+00 E= 2.736799D-02
MO Center= 1.2D+00, 3.7D-01, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -0.288533 14 N pz 310 -0.252204 14 N pz
547 0.223687 23 H s 188 -0.213326 7 C s
459 0.205727 19 O pz 488 0.194451 20 O pz
455 0.184774 19 O pz 484 0.174149 20 O pz
306 -0.163964 14 N pz 285 -0.160860 13 N pz
Vector 66 Occ=0.000000D+00 E= 7.965542D-02
MO Center= -4.3D-01, 1.6D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -0.852898 2 C px 188 0.770714 7 C s
537 -0.726518 22 H s 75 -0.717748 3 C pz
227 -0.666150 10 H s 160 -0.567420 6 C px
15 0.554548 1 C px 104 0.553853 4 C pz
257 -0.405450 12 N s 102 -0.376078 4 C px
Vector 67 Occ=0.000000D+00 E= 9.703069D-02
MO Center= 5.0D-01, 2.7D+00, -7.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.728374 7 C s 14 3.786776 1 C s
101 3.484049 4 C s 16 3.136198 1 C py
207 2.337889 8 H s 44 2.167403 2 C px
43 -2.096510 2 C s 45 1.963975 2 C py
74 1.734583 3 C py 132 1.638390 5 C py
Vector 68 Occ=0.000000D+00 E= 1.127013D-01
MO Center= -6.8D-01, 9.9D-01, -6.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.536753 7 C s 14 7.960934 1 C s
101 7.588051 4 C s 16 6.332639 1 C py
190 3.382637 7 C py 72 3.181188 3 C s
130 2.845310 5 C s 160 -2.837938 6 C px
73 -2.684091 3 C px 217 2.566382 9 H s
Vector 69 Occ=0.000000D+00 E= 1.149003D-01
MO Center= -2.3D-02, 3.7D-01, 6.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -2.972009 23 H s 237 -2.961412 11 H s
75 2.531434 3 C pz 217 -2.219610 9 H s
131 2.187062 5 C px 315 2.160894 14 N s
207 1.866448 8 H s 160 -1.804385 6 C px
227 1.658157 10 H s 132 -1.408296 5 C py
Vector 70 Occ=0.000000D+00 E= 1.245934D-01
MO Center= 7.0D-01, 2.3D-01, -7.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.833840 11 H s 131 -3.113837 5 C px
286 -3.024620 13 N s 132 3.002155 5 C py
547 -2.774188 23 H s 73 -2.488900 3 C px
207 2.437049 8 H s 103 -2.335260 4 C py
16 1.973823 1 C py 227 -1.953532 10 H s
Vector 71 Occ=0.000000D+00 E= 1.303199D-01
MO Center= -1.2D+00, -3.9D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.202413 23 H s 75 -2.758166 3 C pz
73 2.292316 3 C px 104 1.994104 4 C pz
237 -1.856293 11 H s 227 1.732633 10 H s
131 1.529472 5 C px 537 -1.493884 22 H s
217 -1.325876 9 H s 315 1.110298 14 N s
Vector 72 Occ=0.000000D+00 E= 1.386818D-01
MO Center= -2.8D-02, 1.8D+00, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -4.873138 9 H s 227 4.638920 10 H s
191 2.996937 7 C pz 17 -1.881643 1 C pz
207 1.870963 8 H s 315 1.598054 14 N s
189 1.535926 7 C px 237 1.490238 11 H s
259 -1.145350 12 N py 161 -1.111365 6 C py
Vector 73 Occ=0.000000D+00 E= 1.396097D-01
MO Center= 7.1D-01, 1.8D+00, -8.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -6.625484 10 H s 188 4.991890 7 C s
237 -4.642014 11 H s 207 4.175188 8 H s
16 -3.988593 1 C py 189 -3.787841 7 C px
132 -3.053524 5 C py 131 2.691109 5 C px
73 2.282358 3 C px 44 -2.096705 2 C px
Vector 74 Occ=0.000000D+00 E= 1.509658D-01
MO Center= -3.9D-01, 1.4D+00, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.495148 7 C s 16 -8.560315 1 C py
257 -8.302670 12 N s 14 -7.624241 1 C s
44 -7.396041 2 C px 101 -6.556117 4 C s
315 -5.743263 14 N s 43 5.227531 2 C s
190 -5.202014 7 C py 74 -3.734166 3 C py
Vector 75 Occ=0.000000D+00 E= 1.659084D-01
MO Center= 5.4D-01, -1.5D+00, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.358402 13 N s 103 -9.863668 4 C py
45 -3.943658 2 C py 188 3.663531 7 C s
161 -3.584065 6 C py 237 -3.428959 11 H s
72 2.969613 3 C s 344 2.408043 15 O s
131 2.369719 5 C px 159 2.305337 6 C s
Vector 76 Occ=0.000000D+00 E= 1.787200D-01
MO Center= 8.5D-01, 8.2D-01, -1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -8.701213 6 C px 44 -8.166573 2 C px
315 8.157268 14 N s 188 7.849542 7 C s
257 -5.718645 12 N s 14 -4.807888 1 C s
227 -4.626627 10 H s 101 -4.361562 4 C s
16 -3.820873 1 C py 46 -3.488940 2 C pz
Vector 77 Occ=0.000000D+00 E= 1.801798D-01
MO Center= 4.3D-01, -1.7D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.369077 7 C s 257 8.441706 12 N s
16 -7.267689 1 C py 44 7.264126 2 C px
160 6.807706 6 C px 14 -6.544215 1 C s
101 -6.369518 4 C s 15 -4.711054 1 C px
102 4.193115 4 C px 190 -3.787220 7 C py
Vector 78 Occ=0.000000D+00 E= 1.869442D-01
MO Center= -8.2D-02, 3.6D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.269659 7 C s 16 7.893705 1 C py
14 6.945964 1 C s 101 6.212875 4 C s
190 4.226049 7 C py 74 3.563284 3 C py
44 2.925190 2 C px 43 -2.191772 2 C s
45 2.038677 2 C py 130 1.762944 5 C s
Vector 79 Occ=0.000000D+00 E= 1.925438D-01
MO Center= 3.2D-01, 5.5D-03, -8.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -36.817996 7 C s 14 18.224728 1 C s
16 17.680221 1 C py 101 15.941016 4 C s
190 10.978331 7 C py 74 6.562909 3 C py
45 6.453877 2 C py 130 4.989328 5 C s
72 4.659343 3 C s 286 -4.607404 13 N s
Vector 80 Occ=0.000000D+00 E= 2.004030D-01
MO Center= -1.6D-01, 1.2D+00, -2.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.074007 7 C s 14 11.753345 1 C s
101 11.461902 4 C s 16 9.084149 1 C py
190 5.450256 7 C py 72 5.312270 3 C s
130 5.279170 5 C s 286 -4.986591 13 N s
460 -4.832845 19 O s 315 4.808547 14 N s
Vector 81 Occ=0.000000D+00 E= 2.040422D-01
MO Center= -6.1D-01, 1.5D+00, -5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -5.302438 8 H s 17 5.255100 1 C pz
46 -5.239867 2 C pz 191 -4.804800 7 C pz
162 -3.680363 6 C pz 217 3.428996 9 H s
14 2.977409 1 C s 73 -2.719463 3 C px
16 2.663314 1 C py 75 2.536866 3 C pz
Vector 82 Occ=0.000000D+00 E= 2.154953D-01
MO Center= -5.5D-02, 2.0D+00, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.310755 7 C s 16 6.665782 1 C py
286 -6.105086 13 N s 101 5.963315 4 C s
14 5.843885 1 C s 74 5.131645 3 C py
43 -4.623948 2 C s 103 -4.422521 4 C py
132 4.360846 5 C py 217 4.118091 9 H s
Vector 83 Occ=0.000000D+00 E= 2.208496D-01
MO Center= -1.1D-01, -6.5D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.461298 7 C s 14 8.279087 1 C s
101 7.472928 4 C s 160 -6.518290 6 C px
131 6.373075 5 C px 315 5.631257 14 N s
257 -5.409524 12 N s 102 -5.204159 4 C px
16 5.036843 1 C py 547 -4.618645 23 H s
Vector 84 Occ=0.000000D+00 E= 2.230446D-01
MO Center= -8.0D-02, 5.9D-01, -3.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -4.985298 13 N s 15 -4.411065 1 C px
547 3.590961 23 H s 44 3.284243 2 C px
103 -3.181130 4 C py 189 3.174930 7 C px
160 2.951513 6 C px 217 2.854805 9 H s
227 2.823343 10 H s 131 -2.676369 5 C px
Vector 85 Occ=0.000000D+00 E= 2.235531D-01
MO Center= -3.0D-01, 1.8D-02, 3.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.977017 12 N s 44 -7.395207 2 C px
73 5.720155 3 C px 188 5.271184 7 C s
315 4.846405 14 N s 102 -4.828405 4 C px
344 4.745903 15 O s 75 -4.216836 3 C pz
160 -3.839832 6 C px 547 2.969359 23 H s
Vector 86 Occ=0.000000D+00 E= 2.286783D-01
MO Center= 2.9D-01, 5.7D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -33.473229 7 C s 14 15.736151 1 C s
101 14.898703 4 C s 16 12.909037 1 C py
190 8.084183 7 C py 73 -7.713920 3 C px
74 5.621755 3 C py 315 -5.021719 14 N s
161 4.702714 6 C py 227 -4.511658 10 H s
Vector 87 Occ=0.000000D+00 E= 2.344060D-01
MO Center= -7.0D-01, -4.5D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.062913 7 C s 14 -7.907993 1 C s
75 7.678219 3 C pz 101 -6.837657 4 C s
16 -6.441152 1 C py 46 -4.111289 2 C pz
190 -3.885968 7 C py 257 -3.799544 12 N s
17 3.754551 1 C pz 131 -3.659754 5 C px
Vector 88 Occ=0.000000D+00 E= 2.393568D-01
MO Center= -2.1D-01, 8.2D-02, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.158329 7 C s 227 6.782475 10 H s
15 -5.686234 1 C px 14 -5.361504 1 C s
190 -4.829084 7 C py 16 -4.628237 1 C py
189 4.519726 7 C px 74 -4.205610 3 C py
161 -4.141281 6 C py 73 -3.996822 3 C px
Vector 89 Occ=0.000000D+00 E= 2.421507D-01
MO Center= 5.4D-01, 3.6D-01, -2.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.057400 7 C s 16 -5.232821 1 C py
14 -5.223307 1 C s 344 4.763982 15 O s
489 4.426968 20 O s 101 -3.995918 4 C s
191 3.921774 7 C pz 217 -3.546215 9 H s
17 -3.502275 1 C pz 162 3.285767 6 C pz
Vector 90 Occ=0.000000D+00 E= 2.429039D-01
MO Center= 7.1D-01, -5.9D-01, 2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.188958 7 C s 286 9.319856 13 N s
103 6.944092 4 C py 237 -5.678548 11 H s
132 -5.177226 5 C py 131 4.987600 5 C px
257 -4.977038 12 N s 75 -4.677357 3 C pz
161 4.617525 6 C py 547 4.237990 23 H s
Vector 91 Occ=0.000000D+00 E= 2.477020D-01
MO Center= -4.3D-02, -2.4D-01, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.184757 7 C s 286 -12.513618 13 N s
45 -11.499649 2 C py 103 -8.952589 4 C py
315 8.433951 14 N s 14 -7.836329 1 C s
101 -5.833366 4 C s 190 -5.547929 7 C py
257 5.304136 12 N s 431 5.163225 18 O s
Vector 92 Occ=0.000000D+00 E= 2.550558D-01
MO Center= 5.4D-01, 1.0D+00, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -34.314242 7 C s 16 22.478309 1 C py
14 15.397632 1 C s 101 14.350126 4 C s
315 8.796213 14 N s 43 -8.453893 2 C s
44 7.945469 2 C px 227 7.725496 10 H s
74 7.249456 3 C py 132 7.014359 5 C py
Vector 93 Occ=0.000000D+00 E= 2.568260D-01
MO Center= -2.4D-01, 8.8D-01, 1.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.205755 7 C s 16 8.283099 1 C py
75 -7.952583 3 C pz 46 7.044997 2 C pz
14 6.935366 1 C s 101 6.688692 4 C s
207 -5.369550 8 H s 191 -5.243887 7 C pz
217 5.128293 9 H s 104 4.365308 4 C pz
Vector 94 Occ=0.000000D+00 E= 2.627731D-01
MO Center= 4.8D-01, 3.0D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.797848 14 N s 286 6.413311 13 N s
132 -5.627332 5 C py 257 -5.448827 12 N s
103 5.189257 4 C py 373 4.926737 16 O s
160 -4.686564 6 C px 489 -4.308762 20 O s
133 4.219382 5 C pz 237 -4.134445 11 H s
Vector 95 Occ=0.000000D+00 E= 2.740239D-01
MO Center= 7.1D-01, 3.2D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -11.361481 6 C px 315 10.891902 14 N s
131 8.305183 5 C px 188 -8.297219 7 C s
15 7.831122 1 C px 257 7.295922 12 N s
286 6.390893 13 N s 489 -6.352264 20 O s
373 -5.825716 16 O s 102 -5.535719 4 C px
Vector 96 Occ=0.000000D+00 E= 2.764543D-01
MO Center= 1.1D-01, 4.9D-01, -7.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.142174 14 N s 44 6.883708 2 C px
460 -5.551843 19 O s 257 5.457950 12 N s
72 -4.997315 3 C s 15 -4.944371 1 C px
344 -4.794102 15 O s 259 -4.771306 12 N py
287 -4.557465 13 N px 102 4.428019 4 C px
Vector 97 Occ=0.000000D+00 E= 2.839459D-01
MO Center= 6.4D-01, 4.5D-02, -3.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 7.788709 13 N px 402 -6.998415 17 O s
74 -6.786436 3 C py 17 6.382516 1 C pz
431 5.708340 18 O s 45 4.844964 2 C py
162 -4.266009 6 C pz 103 4.215197 4 C py
317 -4.010036 14 N py 489 -3.949188 20 O s
Vector 98 Occ=0.000000D+00 E= 2.861161D-01
MO Center= -1.2D-02, 2.7D-01, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.967460 1 C py 188 -14.189005 7 C s
257 10.017002 12 N s 74 9.948062 3 C py
315 9.306174 14 N s 45 -9.004535 2 C py
160 -8.569590 6 C px 43 -7.613710 2 C s
103 -7.279825 4 C py 101 6.978963 4 C s
Vector 99 Occ=0.000000D+00 E= 2.900386D-01
MO Center= 2.0D-01, 6.5D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -15.420465 14 N s 257 -11.145750 12 N s
160 9.000602 6 C px 43 5.664754 2 C s
188 5.208757 7 C s 489 5.089058 20 O s
373 4.446760 16 O s 131 -3.925060 5 C px
162 3.872015 6 C pz 17 -3.605817 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.969235D-01
MO Center= 1.1D-01, -1.1D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.198495 6 C py 16 -10.967103 1 C py
315 -9.855487 14 N s 74 -8.611062 3 C py
45 7.785925 2 C py 43 6.578620 2 C s
373 6.033741 16 O s 259 -5.982694 12 N py
257 -5.894194 12 N s 132 -5.117859 5 C py
Vector 101 Occ=0.000000D+00 E= 2.981774D-01
MO Center= 2.5D-01, -3.9D-02, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.586895 13 N s 103 -9.772111 4 C py
161 -6.224844 6 C py 74 6.104820 3 C py
16 5.536725 1 C py 73 -5.476388 3 C px
188 -5.008925 7 C s 132 4.922386 5 C py
17 -4.879098 1 C pz 227 4.642768 10 H s
Vector 102 Occ=0.000000D+00 E= 3.017737D-01
MO Center= -1.6D-01, 6.3D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -53.965276 7 C s 14 28.285906 1 C s
16 24.639336 1 C py 101 22.968906 4 C s
286 -17.973538 13 N s 44 16.534777 2 C px
257 15.523774 12 N s 190 13.992890 7 C py
103 -11.676633 4 C py 132 10.603341 5 C py
Vector 103 Occ=0.000000D+00 E= 3.053695D-01
MO Center= 1.3D-01, 4.5D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.226122 7 C s 16 -9.423378 1 C py
14 -8.342337 1 C s 17 -8.291881 1 C pz
101 -8.000354 4 C s 162 7.413997 6 C pz
46 5.246879 2 C pz 74 -5.029217 3 C py
191 4.870716 7 C pz 104 4.502791 4 C pz
Vector 104 Occ=0.000000D+00 E= 3.098568D-01
MO Center= -3.9D-01, 6.3D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -22.848366 12 N s 44 -18.035551 2 C px
160 -16.767115 6 C px 315 16.053340 14 N s
45 12.463331 2 C py 373 10.103274 16 O s
15 8.019028 1 C px 188 -7.749722 7 C s
102 -6.441347 4 C px 259 -6.424978 12 N py
Vector 105 Occ=0.000000D+00 E= 3.183731D-01
MO Center= 6.9D-01, 1.9D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -20.485359 6 C py 188 20.154623 7 C s
132 15.555584 5 C py 103 -13.530207 4 C py
317 13.527218 14 N py 287 13.282062 13 N px
460 -10.735663 19 O s 315 10.457597 14 N s
431 10.359041 18 O s 102 -9.842123 4 C px
Vector 106 Occ=0.000000D+00 E= 3.247829D-01
MO Center= 4.5D-01, 1.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.471807 12 N s 44 12.110928 2 C px
188 11.982622 7 C s 160 8.917827 6 C px
15 -8.415523 1 C px 45 -7.917211 2 C py
344 -6.932394 15 O s 317 6.577381 14 N py
315 -6.126410 14 N s 258 -5.071047 12 N px
Vector 107 Occ=0.000000D+00 E= 3.269665D-01
MO Center= -5.1D-01, 5.0D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -40.817385 7 C s 16 24.477413 1 C py
101 18.768086 4 C s 14 18.416998 1 C s
160 -11.723480 6 C px 74 11.307283 3 C py
190 11.006649 7 C py 43 -9.953793 2 C s
315 9.872375 14 N s 15 9.819270 1 C px
Vector 108 Occ=0.000000D+00 E= 3.318572D-01
MO Center= 4.4D-01, -7.4D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.346232 7 C s 16 -27.285917 1 C py
286 -21.898030 13 N s 14 -20.065406 1 C s
101 -20.033819 4 C s 103 -19.113264 4 C py
45 -11.638861 2 C py 190 -11.255214 7 C py
315 11.086122 14 N s 402 8.274300 17 O s
Vector 109 Occ=0.000000D+00 E= 3.336789D-01
MO Center= 6.7D-01, 3.0D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.273546 7 C s 257 -12.563950 12 N s
14 8.609335 1 C s 101 8.390918 4 C s
16 7.855294 1 C py 45 6.235126 2 C py
103 5.119901 4 C py 162 5.109712 6 C pz
190 4.940934 7 C py 44 -4.591318 2 C px
Vector 110 Occ=0.000000D+00 E= 3.382090D-01
MO Center= -8.8D-01, 8.5D-02, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.492668 2 C px 15 -8.859394 1 C px
257 7.890470 12 N s 160 7.405570 6 C px
344 -5.421893 15 O s 259 -4.271467 12 N py
258 -3.803454 12 N px 189 3.618379 7 C px
74 -3.500035 3 C py 227 3.428918 10 H s
Vector 111 Occ=0.000000D+00 E= 3.479920D-01
MO Center= 1.5D-01, 3.9D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.403290 14 N s 257 9.328026 12 N s
188 -7.093658 7 C s 160 -6.914221 6 C px
43 -6.168209 2 C s 16 6.042680 1 C py
15 4.195881 1 C px 161 -4.134869 6 C py
17 -3.684367 1 C pz 159 -3.683946 6 C s
Vector 112 Occ=0.000000D+00 E= 3.544892D-01
MO Center= 1.2D-01, -8.6D-02, 8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.518290 12 N s 188 -9.731963 7 C s
286 8.772693 13 N s 16 8.550881 1 C py
44 8.435218 2 C px 17 6.546206 1 C pz
74 5.848721 3 C py 43 -5.708240 2 C s
162 -5.591774 6 C pz 45 -5.263393 2 C py
Vector 113 Occ=0.000000D+00 E= 3.590023D-01
MO Center= -1.8D-02, -6.4D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.748274 12 N s 188 -8.774233 7 C s
44 7.341491 2 C px 286 6.672077 13 N s
74 6.100561 3 C py 16 4.812447 1 C py
104 -4.785819 4 C pz 43 -4.434638 2 C s
45 -3.742583 2 C py 159 -3.605591 6 C s
Vector 114 Occ=0.000000D+00 E= 3.633254D-01
MO Center= 5.1D-01, 7.7D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.876210 7 C s 16 14.546946 1 C py
14 12.815311 1 C s 101 11.815093 4 C s
257 -7.339617 12 N s 160 -6.134178 6 C px
45 6.096323 2 C py 132 6.084263 5 C py
102 -5.779020 4 C px 131 5.591260 5 C px
Vector 115 Occ=0.000000D+00 E= 3.722317D-01
MO Center= -3.8D-01, 9.2D-02, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.702332 7 C s 44 10.235208 2 C px
14 8.694615 1 C s 16 8.689451 1 C py
257 7.037186 12 N s 101 6.318966 4 C s
344 -5.371642 15 O s 258 -5.353821 12 N px
160 4.727024 6 C px 103 4.719135 4 C py
Vector 116 Occ=0.000000D+00 E= 3.749490D-01
MO Center= -2.8D-02, -4.9D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.595327 7 C s 131 -5.335064 5 C px
160 5.049453 6 C px 132 -4.721301 5 C py
317 -4.578727 14 N py 17 3.591633 1 C pz
460 3.533644 19 O s 287 -3.391616 13 N px
103 3.367264 4 C py 161 3.306720 6 C py
Vector 117 Occ=0.000000D+00 E= 3.788069D-01
MO Center= 6.8D-01, 3.4D-02, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 6.577876 14 N s 132 -6.531085 5 C py
286 5.446968 13 N s 75 -5.435778 3 C pz
103 5.363339 4 C py 188 -4.711097 7 C s
431 -4.438022 18 O s 44 4.072784 2 C px
287 -3.979583 13 N px 46 3.922003 2 C pz
Vector 118 Occ=0.000000D+00 E= 3.841946D-01
MO Center= -1.9D-01, -4.5D-02, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.228920 7 C s 315 5.559364 14 N s
74 5.208880 3 C py 287 -4.613558 13 N px
132 -4.009731 5 C py 257 -3.984047 12 N s
15 -3.978276 1 C px 17 -3.441053 1 C pz
317 -3.360914 14 N py 46 3.315002 2 C pz
Vector 119 Occ=0.000000D+00 E= 3.862189D-01
MO Center= 1.3D-01, 6.2D-02, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -48.969694 7 C s 14 23.480131 1 C s
101 22.119769 4 C s 16 21.908307 1 C py
190 11.438868 7 C py 130 8.063183 5 C s
74 7.554841 3 C py 17 -7.466098 1 C pz
72 7.226763 3 C s 45 6.603118 2 C py
Vector 120 Occ=0.000000D+00 E= 3.883092D-01
MO Center= -6.0D-01, -1.9D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.255862 7 C s 16 -20.341219 1 C py
101 -19.449966 4 C s 14 -18.795731 1 C s
257 13.811849 12 N s 74 -12.156580 3 C py
72 -9.999485 3 C s 286 9.897195 13 N s
132 -9.772869 5 C py 103 8.835355 4 C py
Vector 121 Occ=0.000000D+00 E= 3.986846D-01
MO Center= -5.4D-01, -7.1D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.462655 7 C s 75 10.766638 3 C pz
14 10.328205 1 C s 161 9.819764 6 C py
103 9.535078 4 C py 101 9.263954 4 C s
132 -8.720611 5 C py 46 -8.167564 2 C pz
104 -7.689186 4 C pz 45 6.851705 2 C py
Vector 122 Occ=0.000000D+00 E= 4.089980D-01
MO Center= 1.5D-01, -3.0D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -10.216402 1 C px 259 -9.179083 12 N py
44 8.955399 2 C px 131 -7.553959 5 C px
160 7.216932 6 C px 45 7.154425 2 C py
72 -7.017007 3 C s 257 5.895629 12 N s
344 -5.303017 15 O s 103 5.235920 4 C py
Vector 123 Occ=0.000000D+00 E= 4.115889D-01
MO Center= -4.4D-01, -3.4D-01, -1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -9.158286 13 N px 257 7.485086 12 N s
15 6.122918 1 C px 431 -5.767395 18 O s
402 5.706456 17 O s 45 -5.405815 2 C py
373 -5.306582 16 O s 259 5.189378 12 N py
188 4.827830 7 C s 43 -3.849807 2 C s
Vector 124 Occ=0.000000D+00 E= 4.165013D-01
MO Center= -1.0D+00, 2.1D-01, -6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.109114 2 C py 16 -7.793124 1 C py
132 -7.570726 5 C py 74 -6.904972 3 C py
161 6.866094 6 C py 103 6.552221 4 C py
188 -5.057576 7 C s 287 -4.614718 13 N px
258 3.979873 12 N px 260 -3.442836 12 N pz
Vector 125 Occ=0.000000D+00 E= 4.188345D-01
MO Center= 7.5D-01, 5.9D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.014484 1 C px 16 -6.524672 1 C py
75 5.606029 3 C pz 317 5.425279 14 N py
131 -5.044126 5 C px 14 -4.928439 1 C s
160 4.906442 6 C px 315 4.618445 14 N s
10 4.358424 1 C s 460 -4.200339 19 O s
Vector 126 Occ=0.000000D+00 E= 4.231339D-01
MO Center= -2.3D-01, -3.1D-01, -9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 8.739147 4 C px 131 -8.689850 5 C px
287 -8.201920 13 N px 160 6.910671 6 C px
259 -6.338959 12 N py 317 -6.097103 14 N py
161 6.013187 6 C py 132 -5.958701 5 C py
431 -5.782173 18 O s 45 5.759444 2 C py
Vector 127 Occ=0.000000D+00 E= 4.290306D-01
MO Center= 3.4D-01, 5.6D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -13.364357 6 C px 188 -11.916079 7 C s
131 10.441344 5 C px 44 -9.838401 2 C px
15 8.985448 1 C px 102 -6.522841 4 C px
45 5.810800 2 C py 259 -4.542478 12 N py
14 4.540358 1 C s 316 4.443562 14 N px
Vector 128 Occ=0.000000D+00 E= 4.344617D-01
MO Center= 3.2D-01, -2.9D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.617595 7 C s 16 -19.280474 1 C py
14 -16.479004 1 C s 101 -14.429429 4 C s
45 -9.143755 2 C py 103 -6.672379 4 C py
190 -6.331804 7 C py 17 6.010894 1 C pz
43 5.732139 2 C s 46 -4.966416 2 C pz
Vector 129 Occ=0.000000D+00 E= 4.355304D-01
MO Center= -1.6D-01, -2.1D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.382255 7 C s 104 5.978418 4 C pz
289 -5.686878 13 N pz 44 5.467702 2 C px
161 4.851399 6 C py 258 -4.635485 12 N px
257 -4.299820 12 N s 14 4.234069 1 C s
45 4.108378 2 C py 16 -3.991716 1 C py
Vector 130 Occ=0.000000D+00 E= 4.382985D-01
MO Center= 4.2D-02, 2.8D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.718802 7 C s 16 14.241477 1 C py
44 10.270847 2 C px 14 10.202784 1 C s
101 9.558826 4 C s 258 -7.904283 12 N px
15 -7.261802 1 C px 344 -6.408241 15 O s
73 -5.752163 3 C px 104 -5.455758 4 C pz
Vector 131 Occ=0.000000D+00 E= 4.421942D-01
MO Center= 5.7D-02, -9.7D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.302530 1 C py 188 -12.400620 7 C s
102 -9.243613 4 C px 101 9.087393 4 C s
14 7.863895 1 C s 287 7.360273 13 N px
161 -7.315518 6 C py 132 5.789749 5 C py
131 5.446794 5 C px 17 -5.409570 1 C pz
Vector 132 Occ=0.000000D+00 E= 4.490957D-01
MO Center= -2.2D-01, -4.0D-01, -2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.950751 1 C py 188 -14.315520 7 C s
15 14.275992 1 C px 44 -9.023183 2 C px
160 -8.645413 6 C px 258 8.640814 12 N px
101 8.379796 4 C s 43 -6.990515 2 C s
14 6.435805 1 C s 103 6.060940 4 C py
Vector 133 Occ=0.000000D+00 E= 4.520555D-01
MO Center= 6.5D-01, 1.0D+00, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.723091 7 C s 161 -7.880575 6 C py
317 7.636111 14 N py 132 6.883721 5 C py
460 -6.361046 19 O s 189 5.884099 7 C px
15 -5.629907 1 C px 287 4.480558 13 N px
259 -4.469480 12 N py 489 4.319116 20 O s
Vector 134 Occ=0.000000D+00 E= 4.566696D-01
MO Center= -4.4D-01, 1.2D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.278338 7 C s 15 8.974223 1 C px
132 -7.229315 5 C py 74 -7.116765 3 C py
44 -6.779786 2 C px 103 6.123870 4 C py
160 -5.983285 6 C px 161 4.505273 6 C py
317 -4.403411 14 N py 316 4.387894 14 N px
Vector 135 Occ=0.000000D+00 E= 4.588423D-01
MO Center= -2.8D-01, 2.1D-01, -2.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.828609 7 C s 103 8.834929 4 C py
161 7.299385 6 C py 132 -7.021197 5 C py
45 6.788149 2 C py 131 -5.750083 5 C px
315 5.266852 14 N s 317 -5.061274 14 N py
14 4.919958 1 C s 39 4.703489 2 C s
Vector 136 Occ=0.000000D+00 E= 4.611465D-01
MO Center= -3.2D-01, 2.5D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -10.304630 6 C py 132 10.048603 5 C py
73 -9.743714 3 C px 317 9.394002 14 N py
44 7.667299 2 C px 16 7.478652 1 C py
15 -6.599068 1 C px 103 -6.451545 4 C py
460 -5.884570 19 O s 188 -5.419633 7 C s
Vector 137 Occ=0.000000D+00 E= 4.668444D-01
MO Center= 1.8D-01, -9.8D-02, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.333962 7 C s 16 17.329441 1 C py
132 15.610757 5 C py 74 13.157453 3 C py
103 -11.079795 4 C py 101 10.640255 4 C s
161 -8.983979 6 C py 160 -8.628975 6 C px
14 8.337981 1 C s 43 -8.257759 2 C s
Vector 138 Occ=0.000000D+00 E= 4.696293D-01
MO Center= 4.1D-01, 1.2D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.641965 7 C s 16 -13.629659 1 C py
101 -10.435647 4 C s 317 9.754797 14 N py
160 -8.564654 6 C px 131 8.405325 5 C px
132 7.984630 5 C py 103 -7.346223 4 C py
14 -7.218421 1 C s 286 6.256256 13 N s
Vector 139 Occ=0.000000D+00 E= 4.756861D-01
MO Center= -3.6D-01, 1.2D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.472774 7 C s 14 -12.558965 1 C s
101 -12.106558 4 C s 16 -11.073588 1 C py
317 9.911818 14 N py 161 -9.346418 6 C py
131 8.479572 5 C px 103 -8.180439 4 C py
73 6.577263 3 C px 489 5.604812 20 O s
Vector 140 Occ=0.000000D+00 E= 4.789699D-01
MO Center= -2.3D-01, 7.5D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -13.214700 1 C px 317 11.048928 14 N py
161 -8.941401 6 C py 259 -7.935258 12 N py
44 7.043529 2 C px 16 6.685942 1 C py
460 -6.492889 19 O s 160 6.309362 6 C px
373 6.223561 16 O s 286 -5.921121 13 N s
Vector 141 Occ=0.000000D+00 E= 4.831405D-01
MO Center= 1.2D-01, -1.4D+00, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.785430 4 C py 288 -7.573667 13 N py
431 -6.800383 18 O s 97 6.373005 4 C s
286 5.270871 13 N s 155 -4.531854 6 C s
45 4.485107 2 C py 74 -4.382757 3 C py
131 -3.469742 5 C px 257 2.477917 12 N s
Vector 142 Occ=0.000000D+00 E= 4.903421D-01
MO Center= 3.0D-01, -1.7D-01, 5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -12.910681 3 C py 45 11.418731 2 C py
103 11.188940 4 C py 315 9.900418 14 N s
287 9.110129 13 N px 188 -8.971872 7 C s
160 -8.912674 6 C px 402 -8.505294 17 O s
489 -8.176305 20 O s 316 8.012785 14 N px
Vector 143 Occ=0.000000D+00 E= 4.975639D-01
MO Center= -3.3D-01, 1.2D-01, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.763252 7 C s 16 -15.715745 1 C py
102 11.816511 4 C px 14 -11.689912 1 C s
101 -11.480676 4 C s 132 -10.030030 5 C py
160 9.135266 6 C px 518 8.360420 21 O s
75 8.338200 3 C pz 287 -7.978457 13 N px
Vector 144 Occ=0.000000D+00 E= 5.031943D-01
MO Center= -1.2D-01, -1.3D-01, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -8.191429 3 C pz 287 -8.168900 13 N px
16 7.649332 1 C py 315 7.041745 14 N s
73 -6.970717 3 C px 431 -6.928671 18 O s
44 6.852479 2 C px 286 6.445614 13 N s
74 6.414442 3 C py 46 6.387708 2 C pz
center of mass
--------------
x = 0.03849132 y = -0.04898478 z = 0.01779158
moments of inertia (a.u.)
------------------
3886.605083890335 -99.511271411920 -823.532639521834
-99.511271411920 3585.151455417215 155.262516261938
-823.532639521834 155.262516261938 6857.564344255981
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 0.042168 -1.944291 -1.944291 3.930749
1 0 1 0 0.761485 0.318051 0.318051 0.125382
1 0 0 1 -0.370271 -0.362852 -0.362852 0.355432
2 2 0 0 -108.025230 -886.572737 -886.572737 1665.120243
2 1 1 0 -0.273744 -28.740972 -28.740972 57.208201
2 1 0 1 -7.143870 -213.566155 -213.566155 419.988440
2 0 2 0 -104.605655 -978.908127 -978.908127 1853.210600
2 0 1 1 0.082925 41.577665 41.577665 -83.072404
2 0 0 2 -71.799416 -118.929579 -118.929579 166.059743
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.422819 2.605096 -0.118919 0.043596 -0.000867 0.012486
2 C -1.960298 1.295126 -0.541778 -0.045208 -0.053333 -0.000881
3 C -2.178592 -1.434500 -0.463024 0.053473 0.037649 -0.016675
4 C 0.161078 -2.795566 0.316286 0.000434 -0.008890 0.009257
5 C 2.309983 -1.561209 0.821916 -0.005869 -0.016175 0.001716
6 C 2.500382 1.150759 0.590976 -0.011618 0.026069 -0.003572
7 C 0.621200 5.417713 -0.539103 -0.009275 -0.004621 0.010942
8 H 2.118491 5.794662 -1.922713 -0.005657 0.002518 -0.009444
9 H 1.074123 6.401937 1.222332 -0.002279 0.001276 0.003628
10 H -1.077296 6.254338 -1.333373 -0.006425 0.006614 -0.005227
11 H 3.970105 -2.605911 1.401702 0.003621 -0.002260 0.000564
12 N -4.232069 2.712574 -0.897929 -0.008690 0.010108 -0.013275
13 N 0.135180 -5.496107 0.600961 0.001411 0.004031 -0.005788
14 N 4.990891 2.086142 1.123830 0.005907 0.002386 0.000080
15 O -6.177998 1.462680 -1.337149 -0.008730 -0.015180 -0.000055
16 O -4.217129 5.051542 -0.610003 0.025798 0.020541 0.003896
17 O 2.137947 -6.534798 1.229445 0.015103 -0.000279 0.005941
18 O -1.875555 -6.613490 0.256852 -0.015237 -0.005060 -0.005281
19 O 5.415245 4.388752 1.095917 -0.001266 0.015875 -0.001137
20 O 6.610941 0.463070 1.631331 -0.000375 -0.020168 0.001943
21 O -3.400194 -2.640036 -2.538317 -0.013979 0.020751 0.027152
22 H -3.909117 -1.601959 -3.917329 -0.004231 -0.014314 -0.004499
23 H -3.709059 -1.922232 0.894053 -0.010506 -0.006669 -0.011770
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1035.51 |
----------------------------------------
| WALL | 0.29 | 1042.53 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -960.22018180 -6.0D-02 0.02605 0.00790 0.11696 0.43107 12086.8
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 1.45635 0.01859
2 Stretch 1 6 1.39359 -0.01141
3 Stretch 1 7 1.50855 0.00408
4 Stretch 2 3 1.44967 -0.02605
5 Stretch 2 12 1.42946 0.00232
6 Stretch 3 4 1.49054 0.00778
7 Stretch 3 21 1.42510 -0.01208
8 Stretch 3 23 1.11277 0.00160
9 Stretch 4 5 1.33842 -0.00275
10 Stretch 4 13 1.43705 0.00075
11 Stretch 5 6 1.44383 0.01550
12 Stretch 5 11 1.08237 0.00425
13 Stretch 6 14 1.43577 0.00343
14 Stretch 7 8 1.09711 0.00268
15 Stretch 7 9 1.09432 0.00320
16 Stretch 7 10 1.08651 0.01003
17 Stretch 12 15 1.24574 0.01528
18 Stretch 12 16 1.24710 0.02103
19 Stretch 13 17 1.23933 0.01463
20 Stretch 13 18 1.23084 0.01639
21 Stretch 14 19 1.23910 0.01539
22 Stretch 14 20 1.24289 0.01410
23 Stretch 21 22 0.95227 -0.00361
24 Bend 1 2 3 122.60617 0.00364
25 Bend 1 2 12 119.91614 -0.02461
26 Bend 1 6 5 121.10959 -0.00707
27 Bend 1 6 14 125.92307 0.01230
28 Bend 1 7 8 109.14789 0.00202
29 Bend 1 7 9 111.05524 -0.00026
30 Bend 1 7 10 113.67028 0.00094
31 Bend 2 1 6 117.49578 0.00170
32 Bend 2 1 7 120.47984 -0.01938
33 Bend 2 3 4 115.03918 0.00472
34 Bend 2 3 21 117.38920 0.00123
35 Bend 2 3 23 107.91801 -0.00048
36 Bend 2 12 15 116.17885 0.00369
37 Bend 2 12 16 119.95698 -0.01767
38 Bend 3 2 12 117.36262 0.02100
39 Bend 3 4 5 121.68282 -0.00121
40 Bend 3 4 13 120.10641 0.00250
41 Bend 3 21 22 117.42535 0.01444
42 Bend 4 3 21 111.94333 -0.00015
43 Bend 4 3 23 108.29565 0.00052
44 Bend 4 5 6 121.83375 -0.00170
45 Bend 4 5 11 119.80117 0.00084
46 Bend 4 13 17 117.45284 -0.00414
47 Bend 4 13 18 118.06459 -0.00008
48 Bend 5 4 13 118.19463 -0.00128
49 Bend 5 6 14 112.96092 -0.00523
50 Bend 6 1 7 121.98471 0.01771
51 Bend 6 5 11 118.36156 0.00086
52 Bend 6 14 19 120.20062 0.00253
53 Bend 6 14 20 115.93429 -0.01031
54 Bend 8 7 9 108.88890 0.00197
55 Bend 8 7 10 105.37757 -0.00378
56 Bend 9 7 10 108.46651 -0.00098
57 Bend 15 12 16 123.71005 0.01394
58 Bend 17 13 18 124.46522 0.00422
59 Bend 19 14 20 123.85719 0.00777
60 Bend 21 3 23 93.63194 -0.00868
61 Torsion 1 2 3 4 5.39389 -0.00081
62 Torsion 1 2 3 21 -129.56145 -0.00767
63 Torsion 1 2 3 23 126.40403 0.00261
64 Torsion 1 2 12 15 177.57202 0.00146
65 Torsion 1 2 12 16 -6.77373 0.00154
66 Torsion 1 6 5 4 1.44171 -0.00048
67 Torsion 1 6 5 11 -179.24313 -0.00040
68 Torsion 1 6 14 19 3.70147 0.00006
69 Torsion 1 6 14 20 -177.28193 -0.00040
70 Torsion 2 1 6 5 1.84081 -0.00083
71 Torsion 2 1 6 14 -179.14800 -0.00074
72 Torsion 2 1 7 8 -122.96542 0.00273
73 Torsion 2 1 7 9 116.97640 -0.00086
74 Torsion 2 1 7 10 -5.66237 -0.00007
75 Torsion 2 3 4 5 -1.99585 -0.00007
76 Torsion 2 3 4 13 176.51650 0.00049
77 Torsion 2 3 21 22 4.02297 0.00476
78 Torsion 3 2 1 6 -5.39658 0.00075
79 Torsion 3 2 1 7 172.35751 0.00204
80 Torsion 3 2 12 15 -6.22611 0.00221
81 Torsion 3 2 12 16 169.42813 0.00229
82 Torsion 3 4 5 6 -1.31801 0.00019
83 Torsion 3 4 5 11 179.37647 0.00011
84 Torsion 3 4 13 17 179.33930 0.00085
85 Torsion 3 4 13 18 -2.10773 0.00090
86 Torsion 4 3 2 12 -170.69796 -0.00045
87 Torsion 4 3 21 22 -132.24965 -0.00397
88 Torsion 4 5 6 14 -177.68866 -0.00072
89 Torsion 5 4 3 21 135.36285 0.00689
90 Torsion 5 4 3 23 -122.79973 -0.00297
91 Torsion 5 4 13 17 -2.09706 0.00139
92 Torsion 5 4 13 18 176.45591 0.00143
93 Torsion 5 6 1 7 -175.87720 -0.00125
94 Torsion 5 6 14 19 -177.21797 0.00011
95 Torsion 5 6 14 20 1.79863 -0.00035
96 Torsion 6 1 2 12 170.59880 0.00213
97 Torsion 6 1 7 8 54.68573 0.00367
98 Torsion 6 1 7 9 -65.37245 0.00007
99 Torsion 6 1 7 10 171.98878 0.00087
100 Torsion 6 5 4 13 -179.85780 -0.00041
101 Torsion 7 1 2 12 -11.64711 0.00343
102 Torsion 7 1 6 14 3.13399 -0.00116
103 Torsion 11 5 4 13 0.83668 -0.00049
104 Torsion 11 5 6 14 1.62650 -0.00064
105 Torsion 12 2 3 21 54.34670 -0.00732
106 Torsion 12 2 3 23 -49.68782 0.00297
107 Torsion 13 4 3 21 -46.12480 0.00745
108 Torsion 13 4 3 23 55.71262 -0.00241
109 Torsion 22 21 3 23 116.36170 -0.00053
Restricting large step in mode 1 eval= 2.9D-02 step=-6.6D-01 new=-3.0D-01
Restricting large step in mode 17 eval= 3.3D-02 step=-4.0D-01 new=-3.0D-01
Restricting large step in mode 19 eval= 3.8D-02 step=-4.2D-01 new=-3.0D-01
Restricting large step in mode 22 eval= 5.0D-02 step=-4.5D-01 new=-3.0D-01
Restricting large step in mode 40 eval= 9.2D-02 step= 4.1D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 18.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.70080E-07
Largest S eigenvalue : 4.90766E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.70D-07 5.92D-07 8.07D-07 8.92D-07 2.05D-06 4.91D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 11996.5
Time prior to 1st pass: 11996.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685079
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.1409085368 -2.23D+03 2.90D-03 6.45D-01 12403.2
d= 0,ls=0.0,diis 2 -960.2208825563 -8.00D-02 7.93D-04 5.49D-02 12763.4
d= 0,ls=0.0,diis 3 -960.2064351081 1.44D-02 5.46D-04 2.11D-01 13123.7
d= 0,ls=0.0,diis 4 -960.2261874590 -1.98D-02 1.09D-04 4.05D-03 13483.7
d= 0,ls=0.0,diis 5 -960.2264838124 -2.96D-04 4.96D-05 1.08D-03 13843.8
d= 0,ls=0.0,diis 6 -960.2265823555 -9.85D-05 1.58D-05 9.91D-05 14203.7
d= 0,ls=0.0,diis 7 -960.2265925834 -1.02D-05 5.44D-06 1.07D-05 14564.1
d= 0,ls=0.0,diis 8 -960.2265933496 -7.66D-07 2.46D-06 3.53D-06 14924.2
Total DFT energy = -960.226593349642
One electron energy = -3856.339170214251
Coulomb energy = 1745.391885030535
Exchange-Corr. energy = -120.176783798156
Nuclear repulsion energy = 1270.897475632230
Numeric. integr. density = 125.999939288966
Total iterative time = 2927.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011578D+01
MO Center= 4.8D-01, 2.9D+00, -2.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565122 7 C s 176 -0.454808 7 C s
Vector 18 Occ=2.000000D+00 E=-1.137497D+00
MO Center= -8.8D-04, -3.1D+00, 3.5D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.394916 13 N s 423 -0.275130 18 O s
394 -0.250999 17 O s 427 -0.154581 18 O s
Vector 19 Occ=2.000000D+00 E=-1.131695D+00
MO Center= 2.8D+00, 1.2D+00, 6.1D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.392818 14 N s 452 0.268800 19 O s
481 0.254943 20 O s 456 0.156395 19 O s
Vector 20 Occ=2.000000D+00 E=-1.125230D+00
MO Center= -2.6D+00, 1.4D+00, -4.8D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.393919 12 N s 336 -0.266813 15 O s
365 -0.255761 16 O s 369 -0.150579 16 O s
Vector 21 Occ=2.000000D+00 E=-9.625707D-01
MO Center= 5.4D-02, -3.2D+00, 3.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.360811 17 O s 423 0.342550 18 O s
398 -0.259977 17 O s 427 0.243367 18 O s
279 -0.202642 13 N px
Vector 22 Occ=2.000000D+00 E=-9.552456D-01
MO Center= 2.9D+00, 1.2D+00, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 -0.358992 20 O s 452 0.350449 19 O s
485 -0.265427 20 O s 456 0.262578 19 O s
309 0.191535 14 N py
Vector 23 Occ=2.000000D+00 E=-9.486409D-01
MO Center= -2.4D+00, 9.6D-01, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.336793 16 O s 336 0.297262 15 O s
369 -0.238995 16 O s 340 0.221264 15 O s
510 0.204974 21 O s 251 -0.176141 12 N py
Vector 24 Occ=2.000000D+00 E=-9.223941D-01
MO Center= -1.9D+00, -6.8D-01, -1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.448082 21 O s 514 -0.313067 21 O s
336 0.177040 15 O s 506 0.152472 21 O s
Vector 25 Occ=2.000000D+00 E=-8.139027D-01
MO Center= 3.9D-01, 2.4D-01, 7.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251936 6 C s 6 -0.216534 1 C s
122 -0.190644 5 C s 35 -0.178463 2 C s
93 -0.177516 4 C s
Vector 26 Occ=2.000000D+00 E=-7.492965D-01
MO Center= -1.4D-01, -5.3D-01, 6.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.281055 4 C s 6 0.182644 1 C s
35 0.178648 2 C s 122 -0.165873 5 C s
Vector 27 Occ=2.000000D+00 E=-7.374076D-01
MO Center= 9.8D-02, 4.8D-01, 2.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.232649 6 C s 35 -0.224296 2 C s
Vector 28 Occ=2.000000D+00 E=-6.734828D-01
MO Center= 3.0D-01, 1.5D+00, -8.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295128 7 C s 6 -0.209579 1 C s
Vector 29 Occ=2.000000D+00 E=-6.308952D-01
MO Center= 3.8D-01, -4.8D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.208310 13 N s 307 0.173422 14 N s
122 -0.158427 5 C s
Vector 30 Occ=2.000000D+00 E=-6.094695D-01
MO Center= -3.4D-01, -3.5D-01, -7.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.315196 3 C s 122 0.259035 5 C s
Vector 31 Occ=2.000000D+00 E=-5.790176D-01
MO Center= 1.2D-01, 8.6D-01, -9.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.274643 7 C s 6 0.221760 1 C s
64 -0.155173 3 C s 278 0.153492 13 N s
Vector 32 Occ=2.000000D+00 E=-4.994609D-01
MO Center= 1.0D+00, 7.0D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.246162 14 N s 456 -0.194856 19 O s
151 -0.192557 6 C s 485 -0.191709 20 O s
481 -0.191418 20 O s 452 -0.186006 19 O s
Vector 33 Occ=2.000000D+00 E=-4.897475D-01
MO Center= -8.0D-01, -2.0D-01, -4.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.206783 12 N s 369 0.196903 16 O s
365 0.187022 16 O s 278 0.185194 13 N s
188 -0.181485 7 C s 16 0.171326 1 C py
74 0.170150 3 C py 398 -0.162056 17 O s
394 -0.154428 17 O s 93 -0.150339 4 C s
Vector 34 Occ=2.000000D+00 E=-4.660251D-01
MO Center= 1.2D-01, -1.1D+00, 2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.243114 7 C s 427 0.169551 18 O s
16 -0.166125 1 C py 280 0.165539 13 N py
423 0.158818 18 O s 398 0.158370 17 O s
Vector 35 Occ=2.000000D+00 E=-4.453058D-01
MO Center= 1.7D-02, 7.4D-02, -7.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.138710 1 C px
Vector 36 Occ=2.000000D+00 E=-4.377480D-01
MO Center= 4.5D-01, -2.9D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.215779 7 C s 310 -0.188719 14 N pz
281 -0.181380 13 N pz
Vector 37 Occ=2.000000D+00 E=-4.335390D-01
MO Center= -2.1D-01, -2.8D-01, -8.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.168289 12 N s
Vector 38 Occ=2.000000D+00 E=-4.303913D-01
MO Center= 1.6D+00, -1.8D-01, 4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.240011 14 N pz 281 -0.178460 13 N pz
314 0.154969 14 N pz 306 0.152112 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.235322D-01
MO Center= -1.4D+00, 8.7D-01, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.248581 12 N pz 256 -0.159295 12 N pz
248 -0.157711 12 N pz
Vector 40 Occ=2.000000D+00 E=-4.213879D-01
MO Center= 5.0D-01, -9.9D-01, 2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.197137 17 O s 394 -0.173666 17 O s
Vector 41 Occ=2.000000D+00 E=-4.157830D-01
MO Center= -7.3D-01, -3.5D-01, -4.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.372333 7 C s 101 0.210779 4 C s
340 0.204244 15 O s 16 0.200941 1 C py
336 0.167722 15 O s 14 0.155552 1 C s
45 0.150516 2 C py
Vector 42 Occ=2.000000D+00 E=-4.079504D-01
MO Center= 3.4D-01, -5.5D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -0.150429 15 O s
Vector 43 Occ=2.000000D+00 E=-3.888844D-01
MO Center= -1.2D-01, 6.5D-01, -3.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.140837 12 N py 188 0.136258 7 C s
369 0.129381 16 O s 309 -0.127488 14 N py
Vector 44 Occ=2.000000D+00 E=-3.824026D-01
MO Center= -1.6D-01, 2.6D-01, -2.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.128748 12 N py 124 -0.119462 5 C py
367 -0.118121 16 O py
Vector 45 Occ=2.000000D+00 E=-3.567672D-01
MO Center= -8.8D-01, -2.8D-01, -3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.206277 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.380891D-01
MO Center= 5.0D-01, 2.1D+00, -6.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.212617 7 C pz 215 -0.194974 9 H s
Vector 47 Occ=2.000000D+00 E=-3.268352D-01
MO Center= -1.9D-01, 3.1D-01, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.145708 3 C px 183 -0.138296 7 C pz
Vector 48 Occ=2.000000D+00 E=-3.122989D-01
MO Center= 2.4D-01, 1.1D+00, -3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.206740 7 C px
Vector 49 Occ=2.000000D+00 E=-2.896611D-01
MO Center= 5.1D-01, 1.2D+00, -4.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.163302 6 C py 225 0.161272 10 H s
Vector 50 Occ=2.000000D+00 E=-2.583236D-01
MO Center= -1.3D+00, -5.2D-01, -7.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.264132 21 O py 516 0.223911 21 O py
514 -0.181435 21 O s 508 0.181149 21 O py
Vector 51 Occ=2.000000D+00 E=-2.527700D-01
MO Center= 5.4D-01, 1.5D-01, 4.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.194590 6 C pz 125 -0.182518 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.159459D-01
MO Center= 1.7D-01, 2.6D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.197374 12 N s 366 0.175717 16 O px
315 -0.165556 14 N s 370 0.161380 16 O px
482 -0.160191 20 O px 453 -0.153901 19 O px
Vector 53 Occ=2.000000D+00 E=-2.093695D-01
MO Center= -1.3D-01, -3.0D+00, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.267565 17 O pz 426 0.246811 18 O pz
401 -0.243078 17 O pz 430 0.221084 18 O pz
393 -0.180329 17 O pz 422 0.165423 18 O pz
Vector 54 Occ=2.000000D+00 E=-2.071179D-01
MO Center= 2.8D+00, 1.2D+00, 6.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.310715 20 O pz 488 -0.283299 20 O pz
455 0.270205 19 O pz 459 0.249549 19 O pz
480 -0.209206 20 O pz 451 0.181599 19 O pz
Vector 55 Occ=2.000000D+00 E=-2.054789D-01
MO Center= 6.3D-01, -1.2D+00, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.228491 17 O py 400 0.212785 17 O py
286 -0.170027 13 N s 392 0.157416 17 O py
482 0.154935 20 O px
Vector 56 Occ=2.000000D+00 E=-2.043141D-01
MO Center= -1.7D+00, 1.3D-01, -3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.231088 15 O pz 368 -0.226913 16 O pz
343 0.213862 15 O pz 372 -0.208584 16 O pz
335 0.155624 15 O pz 364 -0.152653 16 O pz
Vector 57 Occ=2.000000D+00 E=-1.993130D-01
MO Center= -7.0D-01, 7.3D-01, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.223894 16 O px 370 -0.207708 16 O px
257 0.194563 12 N s 15 -0.177799 1 C px
160 0.175265 6 C px 44 0.172544 2 C px
337 -0.164376 15 O px 482 -0.158107 20 O px
362 -0.153759 16 O px
Vector 58 Occ=2.000000D+00 E=-1.906247D-01
MO Center= -2.4D-01, -2.2D+00, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.230326 18 O py 429 0.223134 18 O py
287 0.200080 13 N px 431 0.187124 18 O s
396 -0.180198 17 O py 400 -0.177188 17 O py
132 0.166759 5 C py 395 -0.160938 17 O px
424 -0.160894 18 O px 421 0.155164 18 O py
Vector 59 Occ=2.000000D+00 E=-1.850953D-01
MO Center= -2.9D-01, -5.2D-01, 1.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.141468 2 C pz 42 -0.139921 2 C pz
396 0.137717 17 O py 400 0.133773 17 O py
Vector 60 Occ=2.000000D+00 E=-1.844500D-01
MO Center= 1.8D-01, 7.8D-01, 3.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.208518 19 O px 457 0.205156 19 O px
103 -0.180451 4 C py 317 0.151973 14 N py
460 -0.150740 19 O s
Vector 61 Occ=2.000000D+00 E=-1.763274D-01
MO Center= 5.0D-01, 1.2D+00, 5.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.230353 19 O px 457 0.227271 19 O px
460 -0.196216 19 O s 483 -0.184174 20 O py
366 0.178841 16 O px 317 0.177378 14 N py
370 0.172898 16 O px 487 -0.162901 20 O py
449 0.156752 19 O px
Vector 62 Occ=2.000000D+00 E=-1.620252D-01
MO Center= -2.2D+00, -2.9D-01, -9.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.285183 21 O px 515 -0.277799 21 O px
338 0.198343 15 O py 507 -0.194096 21 O px
68 0.182239 3 C s 342 0.177422 15 O py
341 -0.157618 15 O px 44 0.156486 2 C px
Vector 63 Occ=2.000000D+00 E=-1.088899D-01
MO Center= 2.8D-02, 1.0D-01, 5.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.208817 6 C pz 42 -0.208631 2 C pz
154 0.207938 6 C pz 38 -0.195471 2 C pz
100 -0.169596 4 C pz 96 -0.165811 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.687155D-02
MO Center= -6.2D-01, -2.0D-01, -1.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.318190 7 C s 101 -0.238015 4 C s
13 -0.230774 1 C pz 256 0.212380 12 N pz
9 -0.192588 1 C pz 285 -0.189305 13 N pz
252 0.188283 12 N pz 257 0.187338 12 N s
16 -0.183285 1 C py 14 -0.175304 1 C s
Vector 65 Occ=0.000000D+00 E= 2.836487D-02
MO Center= 1.3D+00, 2.9D-02, 3.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.289343 14 N pz 310 0.251031 14 N pz
547 -0.237025 23 H s 459 -0.206739 19 O pz
217 -0.198689 9 H s 488 -0.189491 20 O pz
188 0.188527 7 C s 285 0.187549 13 N pz
455 -0.182347 19 O pz 484 -0.169077 20 O pz
Vector 66 Occ=0.000000D+00 E= 8.295332D-02
MO Center= -3.0D-01, 1.0D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.859996 2 C px 537 0.795497 22 H s
75 0.781771 3 C pz 227 0.724493 10 H s
257 0.688110 12 N s 15 -0.635550 1 C px
160 0.605158 6 C px 104 -0.548866 4 C pz
188 -0.515528 7 C s 102 0.425201 4 C px
Vector 67 Occ=0.000000D+00 E= 9.580660D-02
MO Center= 7.3D-01, 2.8D+00, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.028139 7 C s 101 3.667983 4 C s
43 -3.177780 2 C s 14 2.595292 1 C s
45 2.595121 2 C py 207 2.376947 8 H s
44 2.317156 2 C px 74 2.306394 3 C py
16 1.942430 1 C py 217 1.626933 9 H s
Vector 68 Occ=0.000000D+00 E= 1.128827D-01
MO Center= -3.3D-01, 6.4D-01, -5.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.207919 7 C s 101 9.400904 4 C s
14 7.207306 1 C s 16 5.861667 1 C py
102 -4.350308 4 C px 72 4.139016 3 C s
43 -4.054030 2 C s 74 4.002412 3 C py
73 -3.523806 3 C px 190 3.393985 7 C py
Vector 69 Occ=0.000000D+00 E= 1.149571D-01
MO Center= -1.5D-01, 9.4D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.286623 7 C s 217 3.028266 9 H s
75 -2.899867 3 C pz 547 2.270856 23 H s
237 1.999861 11 H s 74 1.854017 3 C py
227 -1.788855 10 H s 101 1.575458 4 C s
207 -1.574678 8 H s 537 -1.531705 22 H s
Vector 70 Occ=0.000000D+00 E= 1.249999D-01
MO Center= 7.1D-01, 4.5D-01, -7.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -4.672664 11 H s 547 3.162943 23 H s
131 3.162107 5 C px 286 3.063895 13 N s
227 3.013915 10 H s 207 -2.801264 8 H s
73 2.793834 3 C px 132 -2.558025 5 C py
103 2.425355 4 C py 315 1.923053 14 N s
Vector 71 Occ=0.000000D+00 E= 1.330941D-01
MO Center= -1.2D+00, 4.5D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -3.686858 23 H s 75 3.133675 3 C pz
217 2.691517 9 H s 227 -2.386553 10 H s
537 1.952545 22 H s 104 -1.885636 4 C pz
16 -1.672475 1 C py 188 1.541523 7 C s
73 -1.513440 3 C px 160 1.478464 6 C px
Vector 72 Occ=0.000000D+00 E= 1.382560D-01
MO Center= 5.9D-01, 1.8D+00, -4.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.904462 10 H s 237 5.371047 11 H s
189 4.416349 7 C px 131 -3.533165 5 C px
207 -3.355295 8 H s 132 3.039043 5 C py
217 -2.765858 9 H s 103 -2.673603 4 C py
161 -2.489957 6 C py 190 -2.102456 7 C py
Vector 73 Occ=0.000000D+00 E= 1.411385D-01
MO Center= 2.9D-01, 8.9D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -3.389725 8 H s 217 3.328265 9 H s
191 -1.863875 7 C pz 547 -1.362055 23 H s
17 1.354954 1 C pz 160 1.254317 6 C px
15 -1.122939 1 C px 44 1.031219 2 C px
286 -0.934801 13 N s 103 -0.898087 4 C py
Vector 74 Occ=0.000000D+00 E= 1.506152D-01
MO Center= -3.3D-01, 1.3D+00, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.217796 7 C s 257 8.909435 12 N s
44 8.784993 2 C px 43 -7.245545 2 C s
101 6.740065 4 C s 16 6.290297 1 C py
315 5.621404 14 N s 14 5.528292 1 C s
190 4.726481 7 C py 74 4.385352 3 C py
Vector 75 Occ=0.000000D+00 E= 1.675225D-01
MO Center= 4.8D-01, -1.5D+00, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.290038 13 N s 103 10.017317 4 C py
188 -4.935160 7 C s 45 4.706523 2 C py
237 3.503131 11 H s 161 3.436782 6 C py
72 -2.896051 3 C s 315 2.892967 14 N s
43 -2.693567 2 C s 344 -2.334255 15 O s
Vector 76 Occ=0.000000D+00 E= 1.779253D-01
MO Center= 5.4D-01, 5.7D-01, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.107651 14 N s 160 -6.346312 6 C px
44 -4.060253 2 C px 188 2.944809 7 C s
257 -2.936079 12 N s 227 -2.914323 10 H s
101 -2.891009 4 C s 46 -2.795027 2 C pz
161 -2.609816 6 C py 14 -2.584830 1 C s
Vector 77 Occ=0.000000D+00 E= 1.811608D-01
MO Center= 5.7D-01, 3.2D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.210262 12 N s 160 9.956869 6 C px
44 9.664371 2 C px 15 -6.162033 1 C px
188 6.098847 7 C s 315 -5.816568 14 N s
102 5.385817 4 C px 227 5.066870 10 H s
101 -4.739124 4 C s 16 -4.349110 1 C py
Vector 78 Occ=0.000000D+00 E= 1.854317D-01
MO Center= -1.4D-01, 7.2D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.925058 7 C s 101 -10.733475 4 C s
16 -9.134463 1 C py 14 -8.782499 1 C s
74 -5.829161 3 C py 190 -5.720278 7 C py
45 -5.146508 2 C py 43 4.779460 2 C s
44 -4.700761 2 C px 72 -3.138572 3 C s
Vector 79 Occ=0.000000D+00 E= 1.923569D-01
MO Center= 1.6D-01, 9.9D-02, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.642103 7 C s 101 -19.294137 4 C s
14 -16.008954 1 C s 16 -14.672172 1 C py
190 -10.525679 7 C py 74 -10.063942 3 C py
45 -9.649831 2 C py 43 7.772319 2 C s
72 -6.818098 3 C s 102 6.717093 4 C px
Vector 80 Occ=0.000000D+00 E= 1.994827D-01
MO Center= -1.2D-01, 9.7D-01, -2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.559073 7 C s 101 -10.598138 4 C s
14 -7.732576 1 C s 16 -5.914509 1 C py
74 -5.803716 3 C py 72 -5.190899 3 C s
286 4.903527 13 N s 130 -4.131519 5 C s
103 4.042045 4 C py 460 3.991352 19 O s
Vector 81 Occ=0.000000D+00 E= 2.036119D-01
MO Center= -2.2D-01, 1.0D+00, -7.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.940477 7 C s 101 -5.583766 4 C s
14 -4.856060 1 C s 207 4.733744 8 H s
46 4.714777 2 C pz 17 -4.126519 1 C pz
72 -3.942457 3 C s 73 3.767820 3 C px
191 3.708337 7 C pz 16 -3.414223 1 C py
Vector 82 Occ=0.000000D+00 E= 2.133915D-01
MO Center= 2.9D-01, 2.4D+00, 7.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.582058 7 C s 101 -8.286669 4 C s
43 7.519939 2 C s 74 -6.769962 3 C py
286 6.267847 13 N s 16 -5.786953 1 C py
14 -5.328100 1 C s 102 5.050368 4 C px
217 -4.998183 9 H s 207 -3.945122 8 H s
Vector 83 Occ=0.000000D+00 E= 2.212581D-01
MO Center= -8.5D-01, -5.5D-01, 8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.101002 7 C s 101 8.605700 4 C s
14 6.998366 1 C s 547 -6.481715 23 H s
160 -5.585605 6 C px 102 -5.307252 4 C px
73 -5.104401 3 C px 72 5.057688 3 C s
131 5.025545 5 C px 103 4.633931 4 C py
Vector 84 Occ=0.000000D+00 E= 2.234163D-01
MO Center= 2.5D-01, 4.3D-01, -1.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.805506 7 C s 101 4.257624 4 C s
257 -3.666911 12 N s 16 3.287691 1 C py
45 3.123385 2 C py 286 -3.118744 13 N s
217 2.955434 9 H s 14 2.902733 1 C s
104 -2.855864 4 C pz 191 -2.766210 7 C pz
Vector 85 Occ=0.000000D+00 E= 2.246209D-01
MO Center= -6.4D-01, 1.7D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.565097 7 C s 257 -11.127301 12 N s
44 -8.629788 2 C px 315 7.536419 14 N s
73 7.494168 3 C px 101 -6.299285 4 C s
344 5.100911 15 O s 160 -5.091544 6 C px
16 -4.864920 1 C py 131 4.729474 5 C px
Vector 86 Occ=0.000000D+00 E= 2.280435D-01
MO Center= 8.4D-02, 2.8D-01, -3.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.586243 7 C s 101 11.717652 4 C s
14 9.397284 1 C s 190 6.939202 7 C py
16 6.426651 1 C py 74 6.356868 3 C py
73 -5.974752 3 C px 227 -5.381387 10 H s
75 -5.135309 3 C pz 15 4.814802 1 C px
Vector 87 Occ=0.000000D+00 E= 2.353661D-01
MO Center= -5.2D-01, -4.8D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.640649 7 C s 75 -8.211751 3 C pz
101 7.395468 4 C s 14 6.208179 1 C s
16 5.280497 1 C py 131 4.810261 5 C px
17 -4.406708 1 C pz 547 4.350341 23 H s
46 4.274571 2 C pz 102 -4.178434 4 C px
Vector 88 Occ=0.000000D+00 E= 2.416628D-01
MO Center= 2.0D-01, 9.8D-01, -2.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.680045 7 C s 227 8.994438 10 H s
15 -7.169233 1 C px 189 6.499463 7 C px
14 -6.469655 1 C s 101 -6.036105 4 C s
190 -5.910424 7 C py 237 5.454438 11 H s
191 5.054170 7 C pz 74 -4.902040 3 C py
Vector 89 Occ=0.000000D+00 E= 2.429361D-01
MO Center= 3.0D-01, -2.2D-01, 2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.744119 7 C s 101 9.066553 4 C s
286 9.054873 13 N s 16 8.163266 1 C py
14 7.073269 1 C s 103 6.801228 4 C py
74 6.730238 3 C py 43 -5.609461 2 C s
75 -5.400525 3 C pz 237 -5.390352 11 H s
Vector 90 Occ=0.000000D+00 E= 2.455464D-01
MO Center= 6.2D-01, -2.8D-01, -5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.236188 13 N s 161 4.803210 6 C py
103 4.288711 4 C py 402 -4.166003 17 O s
344 4.076637 15 O s 315 -3.891135 14 N s
160 3.810711 6 C px 217 -3.367713 9 H s
489 3.311484 20 O s 16 -3.143944 1 C py
Vector 91 Occ=0.000000D+00 E= 2.491041D-01
MO Center= 3.2D-01, 8.3D-02, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -11.894642 13 N s 315 10.254509 14 N s
45 -9.910327 2 C py 103 -9.377302 4 C py
16 7.282553 1 C py 188 7.074794 7 C s
161 -6.134026 6 C py 74 5.523382 3 C py
160 -5.511443 6 C px 431 5.505001 18 O s
Vector 92 Occ=0.000000D+00 E= 2.537775D-01
MO Center= 7.1D-01, 3.6D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.292402 7 C s 16 -13.462403 1 C py
101 -11.925228 4 C s 14 -9.354092 1 C s
43 8.478146 2 C s 44 -7.370006 2 C px
45 -7.034795 2 C py 74 -6.695200 3 C py
189 -6.614510 7 C px 227 -6.424553 10 H s
Vector 93 Occ=0.000000D+00 E= 2.561902D-01
MO Center= -1.7D-01, 6.3D-01, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.141436 7 C s 101 -8.647221 4 C s
16 -8.078784 1 C py 75 7.348564 3 C pz
46 -6.917783 2 C pz 14 -6.141189 1 C s
43 5.073224 2 C s 207 4.785337 8 H s
102 4.461265 4 C px 45 -4.456481 2 C py
Vector 94 Occ=0.000000D+00 E= 2.638878D-01
MO Center= 7.3D-02, 8.5D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 15.486171 14 N s 259 -6.482999 12 N py
373 6.227575 16 O s 160 -6.126614 6 C px
188 -5.465501 7 C s 489 -5.216393 20 O s
344 -4.753706 15 O s 45 4.558026 2 C py
460 -3.941104 19 O s 133 3.790580 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.715691D-01
MO Center= 6.3D-01, 4.0D-01, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.293283 7 C s 315 13.293060 14 N s
257 12.247751 12 N s 16 11.322595 1 C py
160 -11.261424 6 C px 43 -11.080815 2 C s
101 10.782300 4 C s 14 8.570988 1 C s
15 7.438524 1 C px 102 -7.419443 4 C px
Vector 96 Occ=0.000000D+00 E= 2.785032D-01
MO Center= -2.4D-01, 5.4D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.440895 2 C px 15 8.233089 1 C px
259 6.333540 12 N py 257 -6.104864 12 N s
45 -5.669357 2 C py 131 5.426578 5 C px
344 5.414193 15 O s 72 5.052397 3 C s
317 -4.889509 14 N py 102 -4.885417 4 C px
Vector 97 Occ=0.000000D+00 E= 2.849049D-01
MO Center= 5.3D-01, -1.8D-01, -1.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 9.233102 3 C py 17 -7.407047 1 C pz
287 -7.307699 13 N px 16 6.411773 1 C py
402 6.273121 17 O s 45 -5.996897 2 C py
431 -5.895486 18 O s 43 -5.461203 2 C s
317 5.331191 14 N py 460 -5.310989 19 O s
Vector 98 Occ=0.000000D+00 E= 2.895304D-01
MO Center= 7.6D-03, -3.5D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.644168 7 C s 16 -17.683568 1 C py
74 -15.379471 3 C py 101 -15.153174 4 C s
286 13.077157 13 N s 103 11.333488 4 C py
14 -10.502686 1 C s 44 -8.676894 2 C px
43 8.514412 2 C s 132 -7.420879 5 C py
Vector 99 Occ=0.000000D+00 E= 2.916132D-01
MO Center= 2.8D-01, 9.6D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.710715 7 C s 257 -17.527697 12 N s
315 -13.682113 14 N s 16 -12.852859 1 C py
43 12.195295 2 C s 160 9.767839 6 C px
101 -9.054538 4 C s 102 8.824745 4 C px
44 -7.722377 2 C px 74 -7.510208 3 C py
Vector 100 Occ=0.000000D+00 E= 2.944131D-01
MO Center= 9.3D-02, 3.6D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.514259 13 N s 103 7.473113 4 C py
188 7.095178 7 C s 44 -4.794312 2 C px
17 4.709528 1 C pz 74 -4.569449 3 C py
73 4.011326 3 C px 101 -3.957950 4 C s
16 -3.692712 1 C py 162 -3.648710 6 C pz
Vector 101 Occ=0.000000D+00 E= 2.983128D-01
MO Center= 5.7D-02, 2.4D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -36.906702 7 C s 101 20.539037 4 C s
16 19.798410 1 C py 14 16.136678 1 C s
44 12.407779 2 C px 74 12.013025 3 C py
43 -11.784501 2 C s 102 -8.788680 4 C px
161 -8.782949 6 C py 132 8.459871 5 C py
Vector 102 Occ=0.000000D+00 E= 3.028870D-01
MO Center= -3.9D-03, 3.8D-01, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.526399 7 C s 45 16.142588 2 C py
14 14.795915 1 C s 101 12.972694 4 C s
286 -11.998735 13 N s 190 10.497044 7 C py
161 9.376050 6 C py 259 -8.190673 12 N py
102 -8.106936 4 C px 17 -7.199678 1 C pz
Vector 103 Occ=0.000000D+00 E= 3.045020D-01
MO Center= 1.5D-01, 6.8D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.764292 7 C s 101 -12.897572 4 C s
14 -11.180786 1 C s 16 -9.814835 1 C py
74 -6.690989 3 C py 45 -6.317468 2 C py
17 -5.997492 1 C pz 190 -5.869092 7 C py
162 5.819619 6 C pz 72 -5.224098 3 C s
Vector 104 Occ=0.000000D+00 E= 3.141600D-01
MO Center= -1.6D-01, 6.8D-01, 3.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -26.342392 12 N s 44 -23.603706 2 C px
160 -23.232306 6 C px 315 20.171757 14 N s
15 13.891677 1 C px 45 12.614982 2 C py
102 -10.376482 4 C px 373 10.255110 16 O s
188 -10.135815 7 C s 161 -9.247827 6 C py
Vector 105 Occ=0.000000D+00 E= 3.205427D-01
MO Center= 4.3D-01, -3.0D-01, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 11.953089 13 N px 402 -10.997670 17 O s
286 10.613053 13 N s 315 -10.085780 14 N s
15 -8.968250 1 C px 160 8.697867 6 C px
132 8.292491 5 C py 489 7.528817 20 O s
102 -7.527069 4 C px 74 -7.114160 3 C py
Vector 106 Occ=0.000000D+00 E= 3.240689D-01
MO Center= 1.3D-01, 1.0D-01, -1.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.257784 7 C s 103 -23.192936 4 C py
101 -22.298556 4 C s 161 -19.153003 6 C py
45 -17.754284 2 C py 14 -16.458613 1 C s
286 -16.218761 13 N s 315 13.267221 14 N s
16 -12.981765 1 C py 190 -12.357031 7 C py
Vector 107 Occ=0.000000D+00 E= 3.291335D-01
MO Center= 6.8D-02, 1.6D-01, 6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -34.079238 7 C s 101 20.135901 4 C s
16 20.100125 1 C py 14 13.827624 1 C s
74 13.567414 3 C py 43 -12.633635 2 C s
190 9.850898 7 C py 15 7.212884 1 C px
45 7.100560 2 C py 102 -6.920062 4 C px
Vector 108 Occ=0.000000D+00 E= 3.335017D-01
MO Center= 5.4D-01, -1.1D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -13.945822 13 N s 257 -12.164803 12 N s
103 -11.836980 4 C py 188 11.781286 7 C s
44 -10.764948 2 C px 160 -10.120489 6 C px
16 -9.238873 1 C py 315 8.895582 14 N s
259 8.225356 12 N py 344 7.960583 15 O s
Vector 109 Occ=0.000000D+00 E= 3.354178D-01
MO Center= -9.5D-03, 5.6D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.530879 7 C s 101 -7.324748 4 C s
16 -6.835537 1 C py 257 6.686981 12 N s
45 -6.428515 2 C py 14 -5.881107 1 C s
162 -5.139686 6 C pz 17 4.982758 1 C pz
315 4.967774 14 N s 102 4.283684 4 C px
Vector 110 Occ=0.000000D+00 E= 3.407118D-01
MO Center= 3.3D-02, -3.7D-02, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.389648 12 N s 44 8.675762 2 C px
16 6.292073 1 C py 188 -6.164249 7 C s
43 -4.973975 2 C s 15 -4.658171 1 C px
132 4.194627 5 C py 286 3.926391 13 N s
160 3.679640 6 C px 161 -3.539766 6 C py
Vector 111 Occ=0.000000D+00 E= 3.471927D-01
MO Center= -3.4D-01, 6.0D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.738348 12 N s 315 -9.783966 14 N s
43 4.835240 2 C s 44 -4.372805 2 C px
286 -4.305314 13 N s 162 -3.479783 6 C pz
159 3.451054 6 C s 189 2.925317 7 C px
103 -2.917256 4 C py 72 2.914809 3 C s
Vector 112 Occ=0.000000D+00 E= 3.528247D-01
MO Center= -7.2D-02, 3.3D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.025380 12 N s 286 10.601206 13 N s
44 10.017327 2 C px 17 6.262757 1 C pz
315 6.048170 14 N s 43 -4.911958 2 C s
15 -4.888393 1 C px 46 -4.849657 2 C pz
75 4.636992 3 C pz 162 -4.316763 6 C pz
Vector 113 Occ=0.000000D+00 E= 3.549852D-01
MO Center= 2.1D-01, -4.9D-02, 8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.266749 7 C s 16 -10.847196 1 C py
101 -9.605928 4 C s 160 8.141462 6 C px
15 -7.484493 1 C px 102 7.253299 4 C px
43 7.044384 2 C s 315 -6.494661 14 N s
14 -5.852140 1 C s 44 5.664066 2 C px
Vector 114 Occ=0.000000D+00 E= 3.610135D-01
MO Center= 6.0D-02, -4.5D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.674934 7 C s 16 8.025728 1 C py
43 -6.675248 2 C s 101 6.566658 4 C s
160 -5.893383 6 C px 74 5.327278 3 C py
17 -5.037900 1 C pz 132 4.749363 5 C py
15 4.355573 1 C px 14 4.354971 1 C s
Vector 115 Occ=0.000000D+00 E= 3.694890D-01
MO Center= -6.6D-02, 7.2D-02, -7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.886031 7 C s 16 9.006979 1 C py
44 8.954019 2 C px 101 7.002481 4 C s
74 6.244654 3 C py 14 5.841669 1 C s
189 4.974113 7 C px 257 4.052325 12 N s
15 -3.959702 1 C px 43 -3.839676 2 C s
Vector 116 Occ=0.000000D+00 E= 3.757763D-01
MO Center= 1.3D-01, -6.3D-01, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.767836 7 C s 286 7.165967 13 N s
132 5.957726 5 C py 101 -5.950602 4 C s
131 5.252004 5 C px 317 4.689722 14 N py
16 -4.070214 1 C py 287 3.885716 13 N px
160 -3.585425 6 C px 75 3.337011 3 C pz
Vector 117 Occ=0.000000D+00 E= 3.806197D-01
MO Center= 3.5D-01, -6.3D-02, 2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.826352 13 N s 44 6.212299 2 C px
259 5.343714 12 N py 15 -4.712636 1 C px
73 -4.700421 3 C px 45 -4.693034 2 C py
132 -4.673522 5 C py 315 4.567215 14 N s
373 -4.533313 16 O s 103 4.031391 4 C py
Vector 118 Occ=0.000000D+00 E= 3.850887D-01
MO Center= -7.2D-01, -4.0D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.414793 7 C s 74 -13.064063 3 C py
101 -10.786730 4 C s 257 10.449581 12 N s
16 -9.639316 1 C py 14 -8.236850 1 C s
72 -6.159159 3 C s 73 5.897098 3 C px
287 4.585047 13 N px 103 4.534166 4 C py
Vector 119 Occ=0.000000D+00 E= 3.871433D-01
MO Center= -4.1D-01, 1.7D-02, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.545886 7 C s 101 19.582140 4 C s
14 14.267554 1 C s 257 -12.789905 12 N s
16 12.006750 1 C py 286 -10.921069 13 N s
72 10.677080 3 C s 102 -9.269410 4 C px
74 8.714242 3 C py 130 7.676737 5 C s
Vector 120 Occ=0.000000D+00 E= 3.901625D-01
MO Center= 1.3D-01, 2.7D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.021418 7 C s 101 -21.025919 4 C s
14 -16.725844 1 C s 16 -15.248797 1 C py
45 -10.249654 2 C py 43 9.738814 2 C s
190 -9.607128 7 C py 74 -9.210068 3 C py
44 -8.088425 2 C px 46 -7.980498 2 C pz
Vector 121 Occ=0.000000D+00 E= 4.050043D-01
MO Center= -5.6D-01, 1.3D-02, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.112515 4 C py 259 -10.150092 12 N py
161 9.160801 6 C py 132 -8.947289 5 C py
74 -8.610144 3 C py 75 8.307659 3 C pz
45 8.185846 2 C py 160 7.609762 6 C px
315 -6.470436 14 N s 344 -6.002082 15 O s
Vector 122 Occ=0.000000D+00 E= 4.067388D-01
MO Center= 7.3D-02, -1.0D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.346824 7 C s 101 -17.899331 4 C s
16 -14.569499 1 C py 15 -13.995727 1 C px
14 -13.567852 1 C s 74 -11.037223 3 C py
72 -10.083199 3 C s 259 -7.717662 12 N py
102 7.150085 4 C px 130 -7.107231 5 C s
Vector 123 Occ=0.000000D+00 E= 4.116972D-01
MO Center= -4.3D-02, 1.8D-01, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.149008 7 C s 45 -7.697535 2 C py
161 -6.945093 6 C py 287 -6.725680 13 N px
74 6.021327 3 C py 132 5.600367 5 C py
103 -5.429446 4 C py 16 5.005214 1 C py
160 -4.904560 6 C px 190 -4.853048 7 C py
Vector 124 Occ=0.000000D+00 E= 4.132250D-01
MO Center= 9.2D-02, -4.0D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.175577 7 C s 16 10.935622 1 C py
43 -9.111119 2 C s 101 9.036760 4 C s
15 8.262608 1 C px 257 7.814910 12 N s
75 -6.720825 3 C pz 14 6.006721 1 C s
74 5.955806 3 C py 287 -4.671360 13 N px
Vector 125 Occ=0.000000D+00 E= 4.175448D-01
MO Center= 7.5D-02, -1.7D-02, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.022888 12 N s 14 7.175211 1 C s
287 6.970593 13 N px 16 6.607902 1 C py
74 6.422812 3 C py 102 -6.398234 4 C px
103 -6.118419 4 C py 131 5.718070 5 C px
101 5.415882 4 C s 10 -5.149813 1 C s
Vector 126 Occ=0.000000D+00 E= 4.199952D-01
MO Center= -5.0D-01, -5.4D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -11.199830 2 C py 103 -11.127447 4 C py
132 10.631943 5 C py 74 9.892854 3 C py
161 -9.234873 6 C py 317 8.370210 14 N py
259 6.882923 12 N py 489 5.152376 20 O s
287 5.150572 13 N px 460 -4.973076 19 O s
Vector 127 Occ=0.000000D+00 E= 4.297386D-01
MO Center= 3.6D-01, 5.5D-01, 6.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.267503 7 C s 45 -13.339233 2 C py
101 -11.134073 4 C s 14 -11.133563 1 C s
102 10.483965 4 C px 160 9.227351 6 C px
131 -8.737836 5 C px 287 -7.146008 13 N px
15 -7.138499 1 C px 43 6.603100 2 C s
Vector 128 Occ=0.000000D+00 E= 4.327115D-01
MO Center= 4.7D-01, -5.1D-01, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.971293 1 C py 131 -8.857901 5 C px
44 8.722539 2 C px 160 8.573481 6 C px
188 -7.470418 7 C s 15 -7.278141 1 C px
103 5.975458 4 C py 104 -5.638013 4 C pz
257 5.484823 12 N s 101 5.244174 4 C s
Vector 129 Occ=0.000000D+00 E= 4.357175D-01
MO Center= -8.6D-02, -4.5D-01, -7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -9.447612 6 C py 131 8.821730 5 C px
160 -8.778771 6 C px 44 -7.974977 2 C px
132 6.949658 5 C py 317 6.008530 14 N py
103 -5.898697 4 C py 102 -5.804905 4 C px
104 -5.765142 4 C pz 289 5.699146 13 N pz
Vector 130 Occ=0.000000D+00 E= 4.402036D-01
MO Center= -2.8D-01, -4.8D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.399824 7 C s 101 -7.137557 4 C s
104 6.274828 4 C pz 73 6.116064 3 C px
16 -6.012256 1 C py 14 -5.949138 1 C s
75 -5.107958 3 C pz 131 4.523774 5 C px
547 4.248073 23 H s 316 -4.155632 14 N px
Vector 131 Occ=0.000000D+00 E= 4.440479D-01
MO Center= 4.1D-01, -1.3D-02, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 25.008686 1 C py 188 -15.492008 7 C s
101 14.073881 4 C s 102 -12.822860 4 C px
160 -11.386616 6 C px 43 -11.096402 2 C s
15 10.153657 1 C px 161 -8.891501 6 C py
14 8.594258 1 C s 287 8.157034 13 N px
Vector 132 Occ=0.000000D+00 E= 4.496033D-01
MO Center= 6.9D-02, 4.6D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -12.308553 2 C py 259 10.927537 12 N py
317 -7.186438 14 N py 44 7.166184 2 C px
132 -6.904199 5 C py 188 6.568892 7 C s
16 -5.956876 1 C py 162 5.716852 6 C pz
161 5.571359 6 C py 344 5.473381 15 O s
Vector 133 Occ=0.000000D+00 E= 4.519735D-01
MO Center= -1.6D-01, 3.4D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.178561 7 C s 45 13.338208 2 C py
259 -10.113850 12 N py 103 8.203501 4 C py
101 7.541588 4 C s 14 6.791888 1 C s
344 -6.028030 15 O s 190 5.679152 7 C py
43 -5.204327 2 C s 373 5.197745 16 O s
Vector 134 Occ=0.000000D+00 E= 4.548596D-01
MO Center= -8.9D-02, 5.5D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.611571 7 C s 101 -9.221665 4 C s
16 -9.133513 1 C py 74 -8.095402 3 C py
162 7.096703 6 C pz 43 6.680838 2 C s
14 -6.323851 1 C s 318 -4.556051 14 N pz
161 4.147828 6 C py 184 3.875481 7 C s
Vector 135 Occ=0.000000D+00 E= 4.619385D-01
MO Center= -5.3D-01, -6.4D-03, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.409453 7 C s 15 14.772798 1 C px
44 -13.370635 2 C px 16 -9.373260 1 C py
101 -8.473805 4 C s 132 -8.355109 5 C py
161 8.256994 6 C py 258 7.730859 12 N px
160 -7.345723 6 C px 74 -6.054914 3 C py
Vector 136 Occ=0.000000D+00 E= 4.669940D-01
MO Center= 2.1D-01, -3.7D-01, -5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -16.373371 1 C px 160 13.640938 6 C px
188 8.840303 7 C s 74 -8.685433 3 C py
258 -7.904326 12 N px 44 7.518357 2 C px
102 7.258242 4 C px 316 -7.228059 14 N px
103 6.680893 4 C py 132 -6.571010 5 C py
Vector 137 Occ=0.000000D+00 E= 4.684974D-01
MO Center= -4.8D-01, 2.7D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.832884 2 C py 188 -5.716391 7 C s
258 -5.352001 12 N px 73 -4.982792 3 C px
14 4.871368 1 C s 316 4.746279 14 N px
74 -4.545077 3 C py 103 3.734687 4 C py
191 -3.364916 7 C pz 39 3.217359 2 C s
Vector 138 Occ=0.000000D+00 E= 4.732671D-01
MO Center= -4.0D-01, -1.5D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.299524 7 C s 16 -21.495063 1 C py
101 -19.534520 4 C s 74 -15.931097 3 C py
43 14.902652 2 C s 132 -12.996383 5 C py
14 -12.664443 1 C s 73 11.952605 3 C px
161 10.235002 6 C py 103 8.023898 4 C py
Vector 139 Occ=0.000000D+00 E= 4.781378D-01
MO Center= -7.3D-02, 1.9D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.476931 7 C s 101 18.921752 4 C s
16 14.183297 1 C py 132 -13.697936 5 C py
103 13.270400 4 C py 14 12.808661 1 C s
317 -12.185420 14 N py 161 12.153742 6 C py
131 -9.484123 5 C px 286 -7.958793 13 N s
Vector 140 Occ=0.000000D+00 E= 4.814492D-01
MO Center= -3.7D-01, 9.4D-01, 1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.522460 6 C py 317 -9.742869 14 N py
132 -8.713447 5 C py 188 -6.117677 7 C s
257 5.788012 12 N s 258 -5.601383 12 N px
44 5.507952 2 C px 160 4.948721 6 C px
489 -4.399956 20 O s 97 -4.145009 4 C s
Vector 141 Occ=0.000000D+00 E= 4.882233D-01
MO Center= -2.0D-01, -1.5D+00, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.992768 7 C s 103 10.069079 4 C py
288 -8.788798 13 N py 101 8.540916 4 C s
286 8.477464 13 N s 315 7.984987 14 N s
45 7.792087 2 C py 402 -6.927001 17 O s
16 6.740387 1 C py 489 -6.383706 20 O s
Vector 142 Occ=0.000000D+00 E= 4.944623D-01
MO Center= 3.8D-01, 1.7D-01, 7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 14.041390 3 C py 161 -12.323839 6 C py
44 11.526085 2 C px 103 -10.662276 4 C py
45 -10.396914 2 C py 317 10.233431 14 N py
16 9.604355 1 C py 315 7.910698 14 N s
460 -7.520077 19 O s 73 -7.235236 3 C px
Vector 143 Occ=0.000000D+00 E= 4.966185D-01
MO Center= 1.2D-01, -3.8D-02, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.753840 6 C px 15 -11.503226 1 C px
44 11.088908 2 C px 287 -10.170164 13 N px
45 -10.056965 2 C py 316 -8.890914 14 N px
74 8.768099 3 C py 73 -8.753280 3 C px
315 -8.429685 14 N s 402 8.220566 17 O s
Vector 144 Occ=0.000000D+00 E= 5.005214D-01
MO Center= 2.5D-01, 2.3D-01, -7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.904178 7 C s 102 -14.775389 4 C px
101 11.538599 4 C s 287 10.057572 13 N px
16 9.803253 1 C py 132 9.288500 5 C py
14 8.825491 1 C s 131 7.956972 5 C px
15 6.228245 1 C px 190 6.008788 7 C py
center of mass
--------------
x = -0.03196886 y = -0.06509498 z = 0.00065567
moments of inertia (a.u.)
------------------
3769.579647986304 -162.297090650705 -793.173044142773
-162.297090650705 3610.020834913168 139.871077218459
-793.173044142773 139.871077218459 6769.905193873316
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 0.240874 2.156966 2.156966 -4.073058
1 0 1 0 0.985855 1.362556 1.362556 -1.739257
1 0 0 1 -0.272063 0.662193 0.662193 -1.596449
2 2 0 0 -108.888430 -893.853530 -893.853530 1678.818629
2 1 1 0 -0.187707 -46.008121 -46.008121 91.828535
2 1 0 1 -7.484233 -205.666542 -205.666542 403.848852
2 0 2 0 -103.550872 -949.216986 -949.216986 1794.883101
2 0 1 1 -0.459627 37.335919 37.335919 -75.131464
2 0 0 2 -71.915829 -118.335321 -118.335321 164.754813
Line search:
step= 1.00 grad=-4.9D-02 hess= 4.3D-02 energy= -960.226593 mode=downhill
new step= 0.57 predicted energy= -960.234390
--------
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 C 6.0000 0.20595021 1.39338779 -0.06964414
2 C 6.0000 -1.03288965 0.71939370 -0.27987568
3 C 6.0000 -1.17905097 -0.75709375 -0.23807568
4 C 6.0000 0.06669495 -1.46095470 0.16736590
5 C 6.0000 1.20629398 -0.81075074 0.43026403
6 C 6.0000 1.29903077 0.60054864 0.30482388
7 C 6.0000 0.41550860 2.86578483 -0.27754441
8 H 1.0000 1.23381123 3.01521419 -0.98501969
9 H 1.0000 0.67846934 3.36053414 0.65533104
10 H 1.0000 -0.44728948 3.36200739 -0.68676142
11 H 1.0000 2.08388926 -1.35878941 0.73348328
12 N 7.0000 -2.27997150 1.37797845 -0.46410470
13 N 7.0000 0.05621774 -2.88881072 0.32137357
14 N 7.0000 2.60701101 1.11237385 0.57398202
15 O 8.0000 -3.23739341 0.61175687 -0.69080371
16 O 8.0000 -2.43209226 2.60796306 -0.33145376
17 O 8.0000 1.12003180 -3.43669540 0.64551162
18 O 8.0000 -1.01291210 -3.46873889 0.14780566
19 O 8.0000 2.79364125 2.33749156 0.54496455
20 O 8.0000 3.49676316 0.28555231 0.84498249
21 O 8.0000 -1.79372164 -1.39152247 -1.38454763
22 H 1.0000 -2.02217696 -0.78029675 -2.07764247
23 H 1.0000 -1.96812303 -1.01045763 0.51004205
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1267.6125478655
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.7461716558 -1.0065551365 -0.7488111633
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 18.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.80999E-07
Largest S eigenvalue : 4.71830E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.81D-07 6.06D-07 8.45D-07 9.23D-07 2.05D-06 4.72D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 14928.6
Time prior to 1st pass: 14928.6
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685079
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2183686541 -2.23D+03 1.30D-03 1.16D-01 15270.8
d= 0,ls=0.0,diis 2 -960.2329635291 -1.46D-02 2.21D-04 4.07D-03 15628.8
d= 0,ls=0.0,diis 3 -960.2317185876 1.24D-03 1.53D-04 1.74D-02 15986.7
d= 0,ls=0.0,diis 4 -960.2333952929 -1.68D-03 3.40D-05 3.74D-04 16344.6
d= 0,ls=0.0,diis 5 -960.2334185799 -2.33D-05 1.75D-05 1.21D-04 16702.6
d= 0,ls=0.0,diis 6 -960.2334322863 -1.37D-05 4.91D-06 1.08D-05 17060.7
d= 0,ls=0.0,diis 7 -960.2334334501 -1.16D-06 1.99D-06 1.47D-06 17418.0
d= 0,ls=0.0,diis 8 -960.2334335665 -1.16D-07 7.84D-07 4.12D-07 17757.3
Total DFT energy = -960.233433566541
One electron energy = -3849.775549591353
Coulomb energy = 1742.080078515158
Exchange-Corr. energy = -120.150510355805
Nuclear repulsion energy = 1267.612547865459
Numeric. integr. density = 126.000014977066
Total iterative time = 2828.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011490D+01
MO Center= 4.2D-01, 2.9D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565130 7 C s 176 0.454859 7 C s
Vector 18 Occ=2.000000D+00 E=-1.138139D+00
MO Center= 1.9D-02, -3.1D+00, 3.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.395227 13 N s 423 0.273419 18 O s
394 0.253004 17 O s 427 0.153136 18 O s
Vector 19 Occ=2.000000D+00 E=-1.132070D+00
MO Center= 2.8D+00, 1.2D+00, 6.3D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.393151 14 N s 452 0.267113 19 O s
481 0.257677 20 O s 456 0.154510 19 O s
Vector 20 Occ=2.000000D+00 E=-1.123971D+00
MO Center= -2.5D+00, 1.5D+00, -4.9D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.394627 12 N s 336 0.266322 15 O s
365 0.257300 16 O s 369 0.151598 16 O s
Vector 21 Occ=2.000000D+00 E=-9.625993D-01
MO Center= 5.3D-02, -3.2D+00, 3.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.358942 17 O s 423 -0.343591 18 O s
398 0.258076 17 O s 427 -0.243057 18 O s
279 0.201716 13 N px
Vector 22 Occ=2.000000D+00 E=-9.557307D-01
MO Center= 2.9D+00, 1.2D+00, 6.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.356904 20 O s 452 -0.353754 19 O s
485 0.262406 20 O s 456 -0.261501 19 O s
309 -0.194374 14 N py
Vector 23 Occ=2.000000D+00 E=-9.489845D-01
MO Center= -2.4D+00, 9.9D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.332441 16 O s 336 0.300214 15 O s
369 -0.239484 16 O s 340 0.222480 15 O s
510 0.208223 21 O s 251 -0.170867 12 N py
Vector 24 Occ=2.000000D+00 E=-9.281629D-01
MO Center= -1.9D+00, -6.7D-01, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.444521 21 O s 514 0.307151 21 O s
336 -0.179316 15 O s 506 -0.151118 21 O s
Vector 25 Occ=2.000000D+00 E=-8.110756D-01
MO Center= 3.8D-01, 1.6D-01, 7.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.247691 6 C s 6 0.211834 1 C s
122 0.193710 5 C s 93 0.186956 4 C s
35 0.176015 2 C s
Vector 26 Occ=2.000000D+00 E=-7.483128D-01
MO Center= -5.2D-02, -6.2D-01, 8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.287196 4 C s 6 -0.185175 1 C s
35 -0.162662 2 C s 122 0.152200 5 C s
Vector 27 Occ=2.000000D+00 E=-7.353521D-01
MO Center= 5.8D-02, 5.7D-01, 8.3D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.237812 2 C s 151 0.234520 6 C s
257 0.150477 12 N s
Vector 28 Occ=2.000000D+00 E=-6.695273D-01
MO Center= 2.9D-01, 1.5D+00, -8.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295703 7 C s 6 0.214971 1 C s
Vector 29 Occ=2.000000D+00 E=-6.308888D-01
MO Center= 2.9D-01, -5.3D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.211742 13 N s 307 0.168651 14 N s
188 0.155502 7 C s 122 -0.150883 5 C s
Vector 30 Occ=2.000000D+00 E=-6.109490D-01
MO Center= -3.1D-01, -3.8D-01, -8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.311725 3 C s 122 0.260982 5 C s
Vector 31 Occ=2.000000D+00 E=-5.754471D-01
MO Center= 1.9D-01, 9.4D-01, -8.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.280136 7 C s 6 -0.220935 1 C s
Vector 32 Occ=2.000000D+00 E=-4.997584D-01
MO Center= 6.1D-01, 8.0D-01, 9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.234093 14 N s 485 -0.184927 20 O s
481 -0.182511 20 O s 151 -0.181623 6 C s
456 -0.179068 19 O s 452 -0.173948 19 O s
249 -0.170238 12 N s
Vector 33 Occ=2.000000D+00 E=-4.908170D-01
MO Center= -3.8D-01, -3.7D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.198157 13 N s 249 0.179697 12 N s
369 -0.177927 16 O s 398 0.169543 17 O s
365 -0.165724 16 O s 16 -0.164059 1 C py
394 0.160981 17 O s 93 0.160923 4 C s
188 0.152971 7 C s 423 0.152831 18 O s
Vector 34 Occ=2.000000D+00 E=-4.662639D-01
MO Center= 6.3D-02, -1.1D+00, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.297366 7 C s 16 0.207043 1 C py
427 -0.167705 18 O s 280 -0.165726 13 N py
398 -0.158301 17 O s 423 -0.156028 18 O s
Vector 35 Occ=2.000000D+00 E=-4.443284D-01
MO Center= -1.0D-01, -2.9D-01, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.144056 21 O pz
Vector 36 Occ=2.000000D+00 E=-4.376312D-01
MO Center= 3.1D-01, -5.8D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.201373 7 C s 281 -0.194582 13 N pz
310 -0.159109 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.343559D-01
MO Center= 2.4D-01, -4.2D-02, 5.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.148319 12 N s 456 0.138717 19 O s
Vector 38 Occ=2.000000D+00 E=-4.303300D-01
MO Center= 1.7D+00, -1.5D-01, 4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.248683 14 N pz 281 -0.177202 13 N pz
314 0.159325 14 N pz 306 0.157683 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.238813D-01
MO Center= -1.5D+00, 9.6D-01, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.274173 12 N pz 256 0.174721 12 N pz
248 0.174068 12 N pz 188 -0.160666 7 C s
Vector 40 Occ=2.000000D+00 E=-4.225313D-01
MO Center= 2.0D-01, -8.1D-01, 2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.188223 17 O s 394 -0.165221 17 O s
Vector 41 Occ=2.000000D+00 E=-4.179027D-01
MO Center= -6.0D-01, -7.4D-02, -4.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.314998 7 C s 340 0.201595 15 O s
16 0.179904 1 C py 336 0.167343 15 O s
101 0.159264 4 C s
Vector 42 Occ=2.000000D+00 E=-4.086315D-01
MO Center= 7.4D-01, -7.8D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.156423 13 N px
Vector 43 Occ=2.000000D+00 E=-3.900952D-01
MO Center= -9.0D-01, 8.3D-01, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.176923 12 N py 369 0.162826 16 O s
367 0.158336 16 O py 188 0.152555 7 C s
Vector 44 Occ=2.000000D+00 E=-3.829811D-01
MO Center= 4.1D-01, 2.6D-01, 8.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.138172 5 C py
Vector 45 Occ=2.000000D+00 E=-3.583309D-01
MO Center= -9.7D-01, -4.0D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.214157 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.354732D-01
MO Center= 4.6D-01, 2.1D+00, -7.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.212000 7 C pz 215 -0.196326 9 H s
Vector 47 Occ=2.000000D+00 E=-3.269493D-01
MO Center= -6.2D-02, 3.0D-01, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.149032 3 C px 183 -0.141856 7 C pz
123 -0.139217 5 C px 94 0.135050 4 C px
Vector 48 Occ=2.000000D+00 E=-3.083325D-01
MO Center= 1.5D-01, 1.1D+00, -3.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.194266 7 C px
Vector 49 Occ=2.000000D+00 E=-2.901614D-01
MO Center= 4.2D-01, 1.4D+00, -7.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.170888 10 H s 153 -0.157955 6 C py
181 0.150448 7 C px
Vector 50 Occ=2.000000D+00 E=-2.555778D-01
MO Center= -1.2D+00, -5.6D-01, -7.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.268898 21 O py 516 0.231579 21 O py
508 0.184282 21 O py 514 -0.176595 21 O s
Vector 51 Occ=2.000000D+00 E=-2.508509D-01
MO Center= 5.5D-01, 8.7D-02, 5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.192736 6 C pz 125 0.185432 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.164614D-01
MO Center= 4.1D-01, 3.5D-02, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.183295 12 N s 453 0.173522 19 O px
315 0.170890 14 N s 188 -0.170567 7 C s
457 0.162185 19 O px 425 -0.159869 18 O py
482 0.158277 20 O px 366 -0.156762 16 O px
Vector 53 Occ=2.000000D+00 E=-2.098244D-01
MO Center= -5.7D-02, -3.0D+00, 3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.269584 17 O pz 426 0.248027 18 O pz
401 -0.245122 17 O pz 430 0.222021 18 O pz
393 -0.181640 17 O pz 422 0.166238 18 O pz
Vector 54 Occ=2.000000D+00 E=-2.078090D-01
MO Center= 2.9D+00, 1.2D+00, 6.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.312782 20 O pz 488 -0.285549 20 O pz
455 0.273466 19 O pz 459 0.251038 19 O pz
480 -0.210561 20 O pz 451 0.183774 19 O pz
Vector 55 Occ=2.000000D+00 E=-2.063391D-01
MO Center= 6.2D-01, -1.0D+00, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.219916 17 O py 400 0.205027 17 O py
482 0.159372 20 O px 286 -0.157905 13 N s
392 0.151290 17 O py
Vector 56 Occ=2.000000D+00 E=-2.037517D-01
MO Center= -1.7D+00, 2.3D-01, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.230689 15 O pz 368 -0.229701 16 O pz
343 0.212862 15 O pz 372 -0.212793 16 O pz
335 0.155312 15 O pz 364 -0.154649 16 O pz
Vector 57 Occ=2.000000D+00 E=-1.980446D-01
MO Center= -1.0D+00, 8.5D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.200793 12 N s 366 0.198928 16 O px
370 0.186587 16 O px 15 0.183418 1 C px
44 -0.180825 2 C px 160 -0.178456 6 C px
337 0.169394 15 O px 341 0.152329 15 O px
482 0.151166 20 O px
Vector 58 Occ=2.000000D+00 E=-1.909527D-01
MO Center= -4.3D-01, -2.0D+00, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.236882 18 O py 429 -0.227663 18 O py
132 -0.177878 5 C py 287 -0.176049 13 N px
431 -0.165173 18 O s 421 -0.159847 18 O py
424 0.157975 18 O px 395 0.154496 17 O px
396 0.151974 17 O py 400 0.151068 17 O py
Vector 59 Occ=2.000000D+00 E=-1.876851D-01
MO Center= 6.8D-01, 3.8D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.210155 19 O px 457 0.204310 19 O px
483 -0.186663 20 O py 487 -0.164446 20 O py
366 -0.158311 16 O px 396 0.155554 17 O py
370 -0.154173 16 O px
Vector 60 Occ=2.000000D+00 E=-1.835102D-01
MO Center= 7.0D-02, -2.7D-01, 4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.178005 2 C pz 96 -0.157885 4 C pz
9 0.156612 1 C pz 42 0.154292 2 C pz
Vector 61 Occ=2.000000D+00 E=-1.766562D-01
MO Center= -7.4D-02, 1.3D+00, -4.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.230811 16 O px 370 0.223994 16 O px
453 0.192733 19 O px 457 0.189457 19 O px
460 -0.164162 19 O s 362 0.157004 16 O px
483 -0.155994 20 O py
Vector 62 Occ=2.000000D+00 E=-1.648745D-01
MO Center= -2.0D+00, -4.1D-01, -9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.294570 21 O px 515 0.286050 21 O px
507 0.200070 21 O px 68 -0.192323 3 C s
338 -0.187134 15 O py 342 -0.167967 15 O py
Vector 63 Occ=2.000000D+00 E=-1.079235D-01
MO Center= -3.1D-02, 1.5D-01, 4.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -0.217310 2 C pz 158 0.207730 6 C pz
154 0.205594 6 C pz 38 -0.203882 2 C pz
100 -0.160374 4 C pz 96 -0.154787 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.677837D-02
MO Center= -5.0D-01, -3.7D-01, 1.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.321970 7 C s 13 0.222586 1 C pz
101 0.219981 4 C s 285 0.201090 13 N pz
256 -0.200604 12 N pz 16 0.189439 1 C py
14 0.189123 1 C s 9 0.188593 1 C pz
281 0.179761 13 N pz 252 -0.178067 12 N pz
Vector 65 Occ=0.000000D+00 E= 2.789535D-02
MO Center= 1.3D+00, 1.5D-01, 3.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -0.288762 14 N pz 310 -0.251478 14 N pz
547 0.233321 23 H s 459 0.206182 19 O pz
188 -0.202190 7 C s 488 0.191317 20 O pz
455 0.183487 19 O pz 217 0.181975 9 H s
285 -0.178390 13 N pz 484 0.170961 20 O pz
Vector 66 Occ=0.000000D+00 E= 8.155945D-02
MO Center= -3.6D-01, 1.2D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -0.866283 2 C px 537 -0.762246 22 H s
75 -0.753013 3 C pz 227 -0.697978 10 H s
188 0.655150 7 C s 15 0.597344 1 C px
160 -0.593286 6 C px 257 -0.559768 12 N s
104 0.558870 4 C pz 315 0.390218 14 N s
Vector 67 Occ=0.000000D+00 E= 9.624062D-02
MO Center= 6.6D-01, 2.8D+00, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.239168 7 C s 101 -3.787251 4 C s
14 -3.384180 1 C s 43 2.795582 2 C s
16 -2.687506 1 C py 207 -2.390037 8 H s
45 -2.359142 2 C py 44 -2.291836 2 C px
74 -2.117934 3 C py 217 -1.570042 9 H s
Vector 68 Occ=0.000000D+00 E= 1.128365D-01
MO Center= -4.7D-01, 7.9D-01, -3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.846337 7 C s 101 -8.726325 4 C s
14 -7.914381 1 C s 16 -6.371826 1 C py
72 -3.752428 3 C s 190 -3.516861 7 C py
102 3.489493 4 C px 74 -3.174426 3 C py
73 3.157520 3 C px 160 3.073975 6 C px
Vector 69 Occ=0.000000D+00 E= 1.149136D-01
MO Center= -9.0D-02, 6.9D-01, 4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.728115 3 C pz 217 2.687772 9 H s
547 2.599975 23 H s 237 2.483628 11 H s
207 -1.728323 8 H s 227 -1.715973 10 H s
131 -1.715624 5 C px 315 -1.678059 14 N s
160 1.419483 6 C px 46 1.394051 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.249355D-01
MO Center= 7.2D-01, 3.3D-01, -6.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -4.804695 11 H s 131 3.173103 5 C px
286 3.087922 13 N s 547 3.059667 23 H s
132 -2.793078 5 C py 73 2.711936 3 C px
207 -2.639048 8 H s 227 2.546530 10 H s
103 2.421556 4 C py 315 1.951765 14 N s
Vector 71 Occ=0.000000D+00 E= 1.319909D-01
MO Center= -1.3D+00, 6.9D-02, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 3.909672 23 H s 75 -2.982946 3 C pz
217 -2.111542 9 H s 227 2.052917 10 H s
104 1.967619 4 C pz 73 1.878723 3 C px
537 -1.775129 22 H s 160 -1.224129 6 C px
131 1.145807 5 C px 315 1.131372 14 N s
Vector 72 Occ=0.000000D+00 E= 1.387649D-01
MO Center= 3.7D-01, 2.1D+00, -3.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.991304 10 H s 237 4.952078 11 H s
189 4.230269 7 C px 217 -3.231460 9 H s
131 -3.071237 5 C px 16 2.948396 1 C py
132 2.869822 5 C py 207 -2.566809 8 H s
161 -2.385187 6 C py 191 2.116081 7 C pz
Vector 73 Occ=0.000000D+00 E= 1.401182D-01
MO Center= 4.5D-01, 1.0D+00, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.869103 8 H s 217 -3.265611 9 H s
191 1.828238 7 C pz 547 1.780954 23 H s
237 -1.523271 11 H s 44 -1.402675 2 C px
73 1.229939 3 C px 15 1.166561 1 C px
17 -1.112617 1 C pz 286 1.105597 13 N s
Vector 74 Occ=0.000000D+00 E= 1.507353D-01
MO Center= -3.6D-01, 1.3D+00, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.538705 7 C s 257 -8.578082 12 N s
44 -8.203531 2 C px 16 -7.449437 1 C py
101 -6.759313 4 C s 14 -6.729121 1 C s
43 6.401990 2 C s 315 -5.656929 14 N s
190 -5.027673 7 C py 74 -4.105981 3 C py
Vector 75 Occ=0.000000D+00 E= 1.668900D-01
MO Center= 5.1D-01, -1.5D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.357955 13 N s 103 -10.006828 4 C py
45 -4.372372 2 C py 188 4.337378 7 C s
161 -3.529096 6 C py 237 -3.468072 11 H s
72 2.981183 3 C s 315 -2.557994 14 N s
344 2.395282 15 O s 43 2.374694 2 C s
Vector 76 Occ=0.000000D+00 E= 1.783924D-01
MO Center= 6.6D-01, 6.3D-01, 2.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -7.595797 14 N s 160 7.076377 6 C px
188 -6.175617 7 C s 44 5.527651 2 C px
101 4.262780 4 C s 14 4.142121 1 C s
257 3.735558 12 N s 227 3.432599 10 H s
16 3.424617 1 C py 46 3.004901 2 C pz
Vector 77 Occ=0.000000D+00 E= 1.807106D-01
MO Center= 5.5D-01, 2.1D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.369199 12 N s 44 9.142105 2 C px
160 9.084124 6 C px 188 7.775496 7 C s
15 -5.779766 1 C px 16 -5.356168 1 C py
101 -5.117411 4 C s 102 4.991631 4 C px
315 -4.844919 14 N s 227 4.789990 10 H s
Vector 78 Occ=0.000000D+00 E= 1.861830D-01
MO Center= -1.6D-01, 6.4D-01, 5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.965707 7 C s 16 9.630573 1 C py
101 9.499262 4 C s 14 9.159107 1 C s
190 5.613078 7 C py 74 5.032413 3 C py
44 4.051184 2 C px 45 3.927293 2 C py
43 -3.747482 2 C s 130 2.545516 5 C s
Vector 79 Occ=0.000000D+00 E= 1.923544D-01
MO Center= 2.7D-01, 3.2D-02, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -36.447351 7 C s 101 18.015877 4 C s
14 17.660770 1 C s 16 16.430264 1 C py
190 10.903247 7 C py 74 8.432048 3 C py
45 8.162220 2 C py 43 -5.957227 2 C s
72 5.942637 3 C s 286 -5.304565 13 N s
Vector 80 Occ=0.000000D+00 E= 1.999353D-01
MO Center= -1.8D-01, 1.1D+00, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.860995 7 C s 101 -10.946103 4 C s
14 -9.517930 1 C s 16 -7.224363 1 C py
72 -5.268653 3 C s 74 -5.236534 3 C py
286 4.903415 13 N s 130 -4.593922 5 C s
460 4.398177 19 O s 315 -4.171264 14 N s
Vector 81 Occ=0.000000D+00 E= 2.036426D-01
MO Center= -3.4D-01, 1.3D+00, -7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -5.037883 8 H s 46 -4.995519 2 C pz
17 4.586710 1 C pz 188 -4.322468 7 C s
14 4.166869 1 C s 191 -4.153044 7 C pz
101 4.087640 4 C s 162 -3.463020 6 C pz
73 -3.234117 3 C px 16 3.066913 1 C py
Vector 82 Occ=0.000000D+00 E= 2.142502D-01
MO Center= 1.8D-01, 2.3D+00, 7.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.279628 7 C s 101 -7.670255 4 C s
16 -6.696723 1 C py 43 6.351759 2 C s
14 -6.241621 1 C s 74 -6.101798 3 C py
286 6.050261 13 N s 217 -4.709230 9 H s
102 4.492002 4 C px 103 3.826471 4 C py
Vector 83 Occ=0.000000D+00 E= 2.213039D-01
MO Center= -4.9D-01, -6.2D-01, 7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.647023 7 C s 101 8.714814 4 C s
14 8.266763 1 C s 160 -5.970340 6 C px
547 -5.842871 23 H s 131 5.639380 5 C px
102 -5.279151 4 C px 72 4.974247 3 C s
16 4.749104 1 C py 315 4.665474 14 N s
Vector 84 Occ=0.000000D+00 E= 2.232910D-01
MO Center= 7.4D-02, 3.1D-01, 7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.569465 7 C s 286 -3.865380 13 N s
257 -3.414625 12 N s 547 2.956165 23 H s
132 2.590452 5 C py 217 2.513667 9 H s
103 -2.413540 4 C py 191 -2.407992 7 C pz
73 2.328812 3 C px 16 2.294562 1 C py
Vector 85 Occ=0.000000D+00 E= 2.244938D-01
MO Center= -4.2D-01, 3.0D-01, 2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.804384 12 N s 188 -9.180875 7 C s
44 8.411440 2 C px 315 -6.484641 14 N s
73 -6.104551 3 C px 344 -5.350798 15 O s
160 5.109975 6 C px 102 5.061712 4 C px
131 -4.354539 5 C px 101 3.442071 4 C s
Vector 86 Occ=0.000000D+00 E= 2.280933D-01
MO Center= 2.8D-02, 3.2D-01, -3.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.911228 7 C s 101 -13.954814 4 C s
14 -12.913026 1 C s 16 -9.808756 1 C py
190 -7.788681 7 C py 73 7.281601 3 C px
74 -6.426876 3 C py 227 5.185804 10 H s
315 4.739970 14 N s 189 4.608201 7 C px
Vector 87 Occ=0.000000D+00 E= 2.349492D-01
MO Center= -5.6D-01, -4.6D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.383948 7 C s 75 7.873777 3 C pz
101 -7.083048 4 C s 14 -7.081529 1 C s
16 -5.967292 1 C py 131 -4.376848 5 C px
547 -4.189030 23 H s 46 -4.172968 2 C pz
17 4.116762 1 C pz 190 -3.752971 7 C py
Vector 88 Occ=0.000000D+00 E= 2.409330D-01
MO Center= 5.4D-02, 5.4D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.740770 7 C s 227 -7.785086 10 H s
14 7.003756 1 C s 15 6.905391 1 C px
101 5.835775 4 C s 190 5.706833 7 C py
189 -5.472506 7 C px 16 5.109378 1 C py
74 5.040255 3 C py 237 -5.016409 11 H s
Vector 89 Occ=0.000000D+00 E= 2.431876D-01
MO Center= 5.0D-01, -2.8D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.532198 7 C s 286 9.585814 13 N s
103 7.285165 4 C py 101 6.081800 4 C s
14 5.872187 1 C s 16 5.598003 1 C py
237 -5.188569 11 H s 75 -5.090142 3 C pz
131 4.771203 5 C px 257 -4.742550 12 N s
Vector 90 Occ=0.000000D+00 E= 2.441182D-01
MO Center= 5.7D-01, -1.2D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -4.837545 15 O s 286 -4.809376 13 N s
161 -3.729985 6 C py 489 -3.698688 20 O s
402 3.644696 17 O s 315 3.502683 14 N s
16 3.458368 1 C py 103 -3.356363 4 C py
217 3.250542 9 H s 191 -3.037192 7 C pz
Vector 91 Occ=0.000000D+00 E= 2.488911D-01
MO Center= 3.0D-02, -1.7D-01, -4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.558858 7 C s 286 12.232861 13 N s
45 11.292139 2 C py 315 -10.159417 14 N s
103 9.034343 4 C py 160 5.538049 6 C px
431 -5.414764 18 O s 161 5.168180 6 C py
75 4.718608 3 C pz 257 -4.416862 12 N s
Vector 92 Occ=0.000000D+00 E= 2.537799D-01
MO Center= 6.9D-01, 8.6D-01, -2.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.909599 7 C s 16 19.160156 1 C py
101 13.977447 4 C s 14 12.727719 1 C s
43 -9.550016 2 C s 44 8.041629 2 C px
74 8.035303 3 C py 227 7.785471 10 H s
189 6.828343 7 C px 132 6.338632 5 C py
Vector 93 Occ=0.000000D+00 E= 2.564155D-01
MO Center= -2.0D-01, 7.3D-01, 9.3D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.525996 7 C s 16 -8.733719 1 C py
101 -8.025833 4 C s 75 7.728585 3 C pz
46 -7.083067 2 C pz 14 -6.974903 1 C s
207 5.049585 8 H s 217 -4.300548 9 H s
191 4.072658 7 C pz 43 3.906947 2 C s
Vector 94 Occ=0.000000D+00 E= 2.636437D-01
MO Center= 3.0D-01, 6.4D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -13.949519 14 N s 373 -6.077309 16 O s
259 5.657292 12 N py 160 5.299450 6 C px
286 -4.755499 13 N s 132 4.754997 5 C py
489 4.733858 20 O s 257 4.412384 12 N s
133 -4.096558 5 C pz 103 -3.971336 4 C py
Vector 95 Occ=0.000000D+00 E= 2.730103D-01
MO Center= 6.8D-01, 3.1D-01, -6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.371400 7 C s 315 13.115291 14 N s
160 -11.519833 6 C px 257 10.275740 12 N s
16 8.643150 1 C py 43 -7.702406 2 C s
131 7.424670 5 C px 15 7.154514 1 C px
286 6.955490 13 N s 101 6.894459 4 C s
Vector 96 Occ=0.000000D+00 E= 2.778150D-01
MO Center= -1.1D-01, 5.2D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.524914 2 C px 15 -7.406470 1 C px
259 -5.830353 12 N py 257 5.262882 12 N s
102 5.203012 4 C px 131 -5.151358 5 C px
344 -5.107112 15 O s 72 -5.094937 3 C s
460 -5.024078 19 O s 315 4.923791 14 N s
Vector 97 Occ=0.000000D+00 E= 2.844383D-01
MO Center= 5.9D-01, -4.0D-02, -6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -7.655464 13 N px 74 7.603807 3 C py
17 -6.884011 1 C pz 402 6.560712 17 O s
431 -6.005900 18 O s 45 -5.526169 2 C py
460 -4.686648 19 O s 46 4.589167 2 C pz
317 4.563203 14 N py 162 4.516793 6 C pz
Vector 98 Occ=0.000000D+00 E= 2.890088D-01
MO Center= 4.3D-02, 1.4D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.325210 7 C s 16 17.646294 1 C py
74 12.615719 3 C py 101 11.565043 4 C s
257 9.563810 12 N s 14 9.256165 1 C s
43 -8.709686 2 C s 103 -8.270632 4 C py
286 -7.756803 13 N s 45 -6.864668 2 C py
Vector 99 Occ=0.000000D+00 E= 2.909953D-01
MO Center= 2.2D-01, 8.6D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -15.103815 14 N s 257 -14.825051 12 N s
188 10.355223 7 C s 160 9.917300 6 C px
43 7.919618 2 C s 16 -6.211971 1 C py
131 -5.656216 5 C px 17 -5.538585 1 C pz
162 5.455544 6 C pz 373 4.934991 16 O s
Vector 100 Occ=0.000000D+00 E= 2.960325D-01
MO Center= 1.5D-01, 7.2D-03, -3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -11.749872 13 N s 103 -9.536797 4 C py
188 -7.765318 7 C s 74 5.961421 3 C py
16 5.094485 1 C py 101 4.952532 4 C s
73 -4.682596 3 C px 14 4.645721 1 C s
17 -4.384184 1 C pz 75 -4.344088 3 C pz
Vector 101 Occ=0.000000D+00 E= 2.984934D-01
MO Center= 1.2D-02, -2.6D-02, 6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.579807 7 C s 16 -19.677231 1 C py
101 -13.859454 4 C s 74 -13.161077 3 C py
161 12.453072 6 C py 44 -11.550064 2 C px
14 -11.277993 1 C s 43 10.286258 2 C s
257 -9.403775 12 N s 103 9.381447 4 C py
Vector 102 Occ=0.000000D+00 E= 3.015777D-01
MO Center= 2.8D-02, 5.7D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 45.510009 7 C s 14 -23.620349 1 C s
101 -20.456449 4 C s 286 15.462968 13 N s
16 -13.843311 1 C py 190 -13.757844 7 C py
45 -12.543306 2 C py 44 -10.514965 2 C px
102 8.875774 4 C px 431 -8.244871 18 O s
Vector 103 Occ=0.000000D+00 E= 3.045845D-01
MO Center= 1.0D-01, 5.3D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.188669 7 C s 16 -10.449797 1 C py
101 -10.274907 4 C s 14 -9.703854 1 C s
17 -7.653262 1 C pz 162 7.001628 6 C pz
74 -6.448109 3 C py 191 4.739271 7 C pz
73 4.737325 3 C px 46 4.653208 2 C pz
Vector 104 Occ=0.000000D+00 E= 3.126980D-01
MO Center= -1.5D-01, 6.6D-01, 8.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -24.662034 12 N s 160 -21.946184 6 C px
44 -21.844093 2 C px 315 20.509344 14 N s
45 11.892818 2 C py 15 11.609791 1 C px
373 9.720874 16 O s 102 -8.378107 4 C px
161 -7.671092 6 C py 188 -7.637523 7 C s
Vector 105 Occ=0.000000D+00 E= 3.203197D-01
MO Center= 4.3D-01, 9.7D-03, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.474430 7 C s 161 -17.075042 6 C py
132 14.823535 5 C py 287 14.209561 13 N px
317 12.011185 14 N py 431 10.103547 18 O s
15 -9.445738 1 C px 402 -9.408652 17 O s
103 -9.191870 4 C py 102 -8.876381 4 C px
Vector 106 Occ=0.000000D+00 E= 3.255230D-01
MO Center= 2.0D-01, 2.8D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.137113 7 C s 103 15.466259 4 C py
45 13.411289 2 C py 101 12.253927 4 C s
286 12.117297 13 N s 257 -10.899095 12 N s
161 10.664963 6 C py 14 10.436483 1 C s
315 -10.277695 14 N s 16 8.500896 1 C py
Vector 107 Occ=0.000000D+00 E= 3.283229D-01
MO Center= -2.4D-01, -7.3D-02, -1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 50.287729 7 C s 16 -28.284883 1 C py
101 -25.855411 4 C s 14 -21.423535 1 C s
74 -13.817747 3 C py 190 -13.668700 7 C py
43 13.527827 2 C s 286 -10.666493 13 N s
45 -10.332450 2 C py 103 -10.155785 4 C py
Vector 108 Occ=0.000000D+00 E= 3.307597D-01
MO Center= 6.1D-01, -3.4D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.450339 7 C s 286 17.368685 13 N s
103 15.280313 4 C py 16 13.534834 1 C py
315 -12.669333 14 N s 160 12.420151 6 C px
44 11.057552 2 C px 101 9.516281 4 C s
257 8.765492 12 N s 259 -8.581349 12 N py
Vector 109 Occ=0.000000D+00 E= 3.351961D-01
MO Center= 1.1D-01, 6.2D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -7.724935 12 N s 188 -7.466511 7 C s
162 5.375965 6 C pz 45 5.028924 2 C py
101 4.536295 4 C s 17 -4.514054 1 C pz
14 4.490336 1 C s 315 -4.213166 14 N s
16 3.691023 1 C py 373 3.160970 16 O s
Vector 110 Occ=0.000000D+00 E= 3.386866D-01
MO Center= -2.1D-01, -8.7D-02, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.831857 12 N s 44 9.366056 2 C px
15 -6.408672 1 C px 16 5.458668 1 C py
160 5.136495 6 C px 188 -5.007654 7 C s
286 4.203936 13 N s 344 -3.849134 15 O s
132 3.679496 5 C py 159 -3.544463 6 C s
Vector 111 Occ=0.000000D+00 E= 3.480595D-01
MO Center= -2.6D-02, 4.9D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.041344 14 N s 257 8.603555 12 N s
188 -6.105099 7 C s 43 -6.019117 2 C s
160 -5.290221 6 C px 16 4.408624 1 C py
17 -3.673995 1 C pz 162 3.414855 6 C pz
161 -3.145851 6 C py 159 -3.124472 6 C s
Vector 112 Occ=0.000000D+00 E= 3.532342D-01
MO Center= -1.1D-01, 2.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.074302 12 N s 286 10.617875 13 N s
44 9.131827 2 C px 188 -9.098622 7 C s
315 7.065785 14 N s 43 -6.948910 2 C s
16 6.816759 1 C py 17 5.869098 1 C pz
74 4.881499 3 C py 162 -4.592165 6 C pz
Vector 113 Occ=0.000000D+00 E= 3.569584D-01
MO Center= 2.1D-01, -4.2D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.827617 12 N s 44 -8.146831 2 C px
188 -6.690377 7 C s 16 5.819535 1 C py
101 5.478247 4 C s 75 -4.915711 3 C pz
102 -4.844316 4 C px 160 -4.834860 6 C px
15 4.803635 1 C px 14 4.607774 1 C s
Vector 114 Occ=0.000000D+00 E= 3.611673D-01
MO Center= 1.8D-01, 2.3D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.316129 7 C s 16 11.701931 1 C py
101 9.372929 4 C s 14 8.135632 1 C s
160 -7.000122 6 C px 132 5.869805 5 C py
43 -5.785765 2 C s 74 5.564866 3 C py
15 5.091523 1 C px 102 -4.957502 4 C px
Vector 115 Occ=0.000000D+00 E= 3.702561D-01
MO Center= -2.4D-01, 5.1D-02, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.452925 7 C s 16 -9.592339 1 C py
44 -9.428121 2 C px 14 -7.786259 1 C s
101 -7.473503 4 C s 74 -5.141328 3 C py
257 -4.831805 12 N s 160 -4.563300 6 C px
315 4.327519 14 N s 15 3.975054 1 C px
Vector 116 Occ=0.000000D+00 E= 3.751417D-01
MO Center= 3.8D-02, -5.0D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -6.381775 13 N s 188 -5.983478 7 C s
131 -5.516547 5 C px 317 -4.674856 14 N py
132 -4.652941 5 C py 460 3.451739 19 O s
160 3.390377 6 C px 287 -3.334005 13 N px
101 3.293482 4 C s 489 -3.265166 20 O s
Vector 117 Occ=0.000000D+00 E= 3.795097D-01
MO Center= 5.2D-01, 3.3D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.313756 13 N s 44 6.257950 2 C px
188 -6.214519 7 C s 132 -6.007070 5 C py
315 5.408167 14 N s 103 5.039676 4 C py
75 -4.887076 3 C pz 74 4.652446 3 C py
259 4.500028 12 N py 73 -4.357263 3 C px
Vector 118 Occ=0.000000D+00 E= 3.845906D-01
MO Center= -4.5D-01, -2.1D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 8.471830 3 C py 315 5.344838 14 N s
257 -5.099935 12 N s 287 -5.048561 13 N px
16 4.632870 1 C py 17 -4.322267 1 C pz
46 4.136292 2 C pz 44 4.010943 2 C px
132 -3.605983 5 C py 15 -3.592499 1 C px
Vector 119 Occ=0.000000D+00 E= 3.872463D-01
MO Center= -6.3D-01, -1.9D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.554973 7 C s 101 -20.978895 4 C s
14 -17.767756 1 C s 16 -17.029367 1 C py
257 15.525107 12 N s 74 -11.898400 3 C py
286 11.414922 13 N s 72 -11.311366 3 C s
103 8.428970 4 C py 130 -8.393000 5 C s
Vector 120 Occ=0.000000D+00 E= 3.881228D-01
MO Center= 2.8D-01, 2.1D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 46.251353 7 C s 101 -22.172628 4 C s
14 -20.709184 1 C s 16 -18.756129 1 C py
190 -10.805323 7 C py 45 -8.969737 2 C py
74 -8.122206 3 C py 43 7.425256 2 C s
17 7.228283 1 C pz 46 -7.149356 2 C pz
Vector 121 Occ=0.000000D+00 E= 4.029511D-01
MO Center= -3.7D-01, -5.7D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.680098 7 C s 103 11.192810 4 C py
161 10.635316 6 C py 132 -10.461577 5 C py
75 9.590063 3 C pz 14 9.189050 1 C s
101 8.927563 4 C s 45 7.667500 2 C py
46 -6.976792 2 C pz 104 -6.902743 4 C pz
Vector 122 Occ=0.000000D+00 E= 4.078186D-01
MO Center= -9.9D-02, -4.6D-02, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -13.305837 1 C px 259 -11.499399 12 N py
74 -9.959704 3 C py 101 -9.787193 4 C s
188 9.597168 7 C s 16 -9.140149 1 C py
72 -8.426675 3 C s 160 8.326340 6 C px
14 -8.071035 1 C s 131 -7.932404 5 C px
Vector 123 Occ=0.000000D+00 E= 4.127814D-01
MO Center= -4.2D-01, 2.0D-02, 1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.923017 13 N px 257 7.791134 12 N s
16 6.980137 1 C py 45 -6.394370 2 C py
74 6.182561 3 C py 188 6.102125 7 C s
431 -5.832108 18 O s 161 -5.697095 6 C py
43 -5.531124 2 C s 402 5.402903 17 O s
Vector 124 Occ=0.000000D+00 E= 4.143321D-01
MO Center= 4.1D-02, -1.4D-01, -7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.216006 7 C s 15 -7.257743 1 C px
16 -7.105936 1 C py 101 -6.970365 4 C s
257 -6.750298 12 N s 14 -5.907403 1 C s
43 5.233958 2 C s 75 4.301456 3 C pz
287 3.868965 13 N px 45 -3.810174 2 C py
Vector 125 Occ=0.000000D+00 E= 4.167883D-01
MO Center= 1.2D-01, 3.1D-01, 6.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.542811 1 C py 74 7.300730 3 C py
14 6.184328 1 C s 103 -5.668744 4 C py
10 -5.265020 1 C s 15 5.226924 1 C px
75 -4.862015 3 C pz 315 -4.483198 14 N s
131 4.444937 5 C px 132 4.374071 5 C py
Vector 126 Occ=0.000000D+00 E= 4.208709D-01
MO Center= -4.7D-01, -5.6D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.716034 2 C py 132 -8.534292 5 C py
103 8.371432 4 C py 74 -7.720557 3 C py
161 7.609406 6 C py 287 -7.544370 13 N px
317 -7.446985 14 N py 259 -6.207202 12 N py
102 6.080163 4 C px 431 -5.145009 18 O s
Vector 127 Occ=0.000000D+00 E= 4.293711D-01
MO Center= 8.3D-01, 7.8D-01, 6.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.598726 7 C s 160 14.422920 6 C px
131 -12.380572 5 C px 15 -10.617430 1 C px
14 -9.706243 1 C s 102 9.579979 4 C px
45 -9.410465 2 C py 44 7.585638 2 C px
101 -7.487660 4 C s 316 -5.325817 14 N px
Vector 128 Occ=0.000000D+00 E= 4.327818D-01
MO Center= 1.1D-01, -3.0D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.395955 7 C s 16 -15.976986 1 C py
101 -12.008295 4 C s 14 -11.192399 1 C s
103 -8.118843 4 C py 45 -8.086913 2 C py
44 -6.898398 2 C px 43 6.871212 2 C s
17 5.948474 1 C pz 315 -5.138000 14 N s
Vector 129 Occ=0.000000D+00 E= 4.352895D-01
MO Center= -8.1D-02, -5.7D-01, -7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.353300 6 C py 104 -6.676393 4 C pz
289 6.207524 13 N pz 16 5.922536 1 C py
132 5.888236 5 C py 160 -5.758976 6 C px
44 -5.679390 2 C px 317 5.015019 14 N py
131 4.385140 5 C px 133 4.020951 5 C pz
Vector 130 Occ=0.000000D+00 E= 4.413901D-01
MO Center= 6.1D-02, -4.5D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.849662 7 C s 104 6.989758 4 C pz
73 6.717832 3 C px 287 6.646365 13 N px
131 6.542522 5 C px 102 -5.680572 4 C px
44 -5.548679 2 C px 75 -5.529181 3 C pz
431 4.292254 18 O s 259 4.258058 12 N py
Vector 131 Occ=0.000000D+00 E= 4.437452D-01
MO Center= 3.2D-01, 1.3D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.450383 1 C py 188 -23.027418 7 C s
101 15.593588 4 C s 14 12.270060 1 C s
43 -10.419789 2 C s 102 -9.463707 4 C px
160 -8.329886 6 C px 161 -7.977099 6 C py
17 -5.827567 1 C pz 132 5.543519 5 C py
Vector 132 Occ=0.000000D+00 E= 4.495018D-01
MO Center= 4.3D-01, 3.7D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.344195 1 C py 44 7.926475 2 C px
132 -7.056466 5 C py 259 6.975184 12 N py
161 6.627388 6 C py 45 -6.517614 2 C py
162 6.200570 6 C pz 317 -6.137371 14 N py
287 -5.021022 13 N px 318 -4.560752 14 N pz
Vector 133 Occ=0.000000D+00 E= 4.520914D-01
MO Center= -7.3D-01, -4.3D-01, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.723147 7 C s 45 8.486651 2 C py
101 7.912928 4 C s 14 7.588917 1 C s
16 6.368115 1 C py 43 -6.058743 2 C s
259 -5.648325 12 N py 190 5.345072 7 C py
103 5.208244 4 C py 74 4.861478 3 C py
Vector 134 Occ=0.000000D+00 E= 4.552962D-01
MO Center= -3.8D-01, 1.1D+00, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -10.421360 1 C px 45 8.565915 2 C py
258 -7.377536 12 N px 259 -5.930813 12 N py
162 5.381686 6 C pz 315 5.206983 14 N s
160 5.056118 6 C px 44 4.984957 2 C px
318 -4.849000 14 N pz 74 -4.015805 3 C py
Vector 135 Occ=0.000000D+00 E= 4.583621D-01
MO Center= -3.1D-01, 1.4D-01, 4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 14.417671 1 C px 44 -11.895198 2 C px
132 -11.263917 5 C py 188 11.129232 7 C s
161 10.205238 6 C py 103 9.652648 4 C py
317 -7.545772 14 N py 160 -7.180164 6 C px
258 6.454595 12 N px 74 -6.338035 3 C py
Vector 136 Occ=0.000000D+00 E= 4.653543D-01
MO Center= 6.0D-02, -1.5D-02, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -14.013304 1 C px 160 10.752921 6 C px
44 9.134372 2 C px 258 -8.328929 12 N px
460 -5.917855 19 O s 317 5.717728 14 N py
286 -5.619748 13 N s 316 -5.619744 14 N px
97 5.509924 4 C s 102 5.285497 4 C px
Vector 137 Occ=0.000000D+00 E= 4.694748D-01
MO Center= -1.3D-01, 1.2D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -6.054125 6 C px 132 5.832690 5 C py
316 5.762727 14 N px 45 4.775232 2 C py
317 4.247319 14 N py 73 -4.115894 3 C px
286 3.786831 13 N s 39 3.760129 2 C s
315 -3.599700 14 N s 155 3.593851 6 C s
Vector 138 Occ=0.000000D+00 E= 4.703266D-01
MO Center= -2.8D-01, -1.2D-01, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.413658 7 C s 16 21.276650 1 C py
74 15.811853 3 C py 101 15.748954 4 C s
132 15.311381 5 C py 43 -12.189382 2 C s
14 11.487787 1 C s 161 -10.577057 6 C py
103 -10.406945 4 C py 73 -10.265514 3 C px
Vector 139 Occ=0.000000D+00 E= 4.753976D-01
MO Center= -7.2D-02, 6.6D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.789315 7 C s 101 18.280158 4 C s
16 15.776728 1 C py 14 14.963448 1 C s
103 13.505172 4 C py 317 -12.181594 14 N py
161 11.860861 6 C py 132 -11.785795 5 C py
131 -11.518287 5 C px 286 -7.699207 13 N s
Vector 140 Occ=0.000000D+00 E= 4.796767D-01
MO Center= -2.0D-01, 1.0D+00, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 11.511547 14 N py 161 -10.650131 6 C py
132 7.106854 5 C py 15 -6.556754 1 C px
257 -5.784647 12 N s 489 5.428534 20 O s
188 5.277774 7 C s 259 -5.114000 12 N py
460 -4.958325 19 O s 373 4.606028 16 O s
Vector 141 Occ=0.000000D+00 E= 4.869008D-01
MO Center= -1.2D-01, -1.7D+00, 3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 10.492166 4 C py 188 -9.737320 7 C s
288 -9.036363 13 N py 286 7.354832 13 N s
45 6.388394 2 C py 431 -5.828039 18 O s
257 5.648134 12 N s 97 5.516274 4 C s
74 -5.323365 3 C py 402 -4.997962 17 O s
Vector 142 Occ=0.000000D+00 E= 4.939891D-01
MO Center= 3.5D-01, -1.1D-01, 2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.588716 6 C px 45 -10.692823 2 C py
188 10.331997 7 C s 74 10.215951 3 C py
287 -10.198672 13 N px 15 -9.935276 1 C px
315 -9.751837 14 N s 44 9.478892 2 C px
103 -9.443491 4 C py 316 -9.147283 14 N px
Vector 143 Occ=0.000000D+00 E= 4.971850D-01
MO Center= -1.3D-01, 3.6D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.222836 1 C py 188 -14.980165 7 C s
74 12.750495 3 C py 101 10.866801 4 C s
161 -9.316418 6 C py 75 -9.155644 3 C pz
14 8.965713 1 C s 315 8.862796 14 N s
44 8.056488 2 C px 43 -7.469149 2 C s
Vector 144 Occ=0.000000D+00 E= 5.004178D-01
MO Center= 4.7D-01, 1.4D-01, -5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.884344 7 C s 102 12.967279 4 C px
287 -10.570686 13 N px 101 -7.685827 4 C s
132 -7.441203 5 C py 14 -7.247837 1 C s
44 6.954585 2 C px 15 -6.372090 1 C px
16 -6.150346 1 C py 131 -6.039682 5 C px
center of mass
--------------
x = -0.00267287 y = -0.05878321 z = 0.00810067
moments of inertia (a.u.)
------------------
3821.689861808123 -133.662541316050 -806.653791541628
-133.662541316050 3601.979487413431 146.692168542506
-806.653791541628 146.692168542506 6812.129948455125
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 0.167526 0.456849 0.456849 -0.746172
1 0 1 0 0.900563 0.953559 0.953559 -1.006555
1 0 0 1 -0.319064 0.214873 0.214873 -0.748811
2 2 0 0 -108.591339 -891.339352 -891.339352 1674.087364
2 1 1 0 -0.188894 -38.160914 -38.160914 76.132933
2 1 0 1 -7.357675 -209.157620 -209.157620 410.957565
2 0 2 0 -103.954851 -962.459323 -962.459323 1820.963795
2 0 1 1 -0.258561 39.201460 39.201460 -78.661481
2 0 0 2 -71.841016 -118.571277 -118.571277 165.301538
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.389189 2.633121 -0.131608 0.023894 0.000884 0.006566
2 C -1.951878 1.359457 -0.528888 -0.024662 -0.022197 0.000969
3 C -2.228083 -1.430700 -0.449898 0.039596 0.027656 -0.010001
4 C 0.126035 -2.760804 0.316276 0.000335 -0.002784 0.008403
5 C 2.279565 -1.532097 0.813081 -0.002409 -0.007373 0.001743
6 C 2.454812 1.134872 0.576034 -0.013577 0.012997 -0.002807
7 C 0.785197 5.415548 -0.524483 0.007275 -0.002397 0.007462
8 H 2.331565 5.697929 -1.861417 -0.002172 0.000903 -0.005435
9 H 1.282121 6.350489 1.238396 -0.002426 0.000338 0.000727
10 H -0.845255 6.353273 -1.297791 0.008654 0.002586 -0.000085
11 H 3.937980 -2.567740 1.386082 0.001108 -0.000231 -0.000272
12 N -4.308521 2.604002 -0.877031 0.005951 0.000990 -0.007634
13 N 0.106236 -5.459061 0.607308 -0.000472 -0.000701 -0.005486
14 N 4.926536 2.102082 1.084669 0.002697 0.001323 -0.000815
15 O -6.117786 1.156053 -1.305430 -0.003667 -0.019811 -0.001761
16 O -4.595988 4.928336 -0.626357 -0.005213 0.016284 0.004001
17 O 2.116553 -6.494413 1.219840 0.016342 0.001702 0.005793
18 O -1.914126 -6.554966 0.279312 -0.013831 -0.000739 -0.005246
19 O 5.279216 4.417219 1.029834 -0.009562 0.015808 -0.003838
20 O 6.607924 0.539616 1.596785 0.004456 -0.018419 0.003011
21 O -3.389642 -2.629596 -2.616416 -0.022294 0.010487 0.008641
22 H -3.821360 -1.474547 -3.926175 -0.001041 -0.010705 -0.003229
23 H -3.719213 -1.909488 0.963840 -0.008983 -0.006601 -0.000706
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1072.68 |
----------------------------------------
| WALL | 0.29 | 1074.10 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -960.23343357 -1.3D-02 0.02459 0.00614 0.09033 0.35624 19013.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.42590 0.02459
2 Stretch 1 6 1.40130 -0.01591
3 Stretch 1 7 1.50170 0.00261
4 Stretch 2 3 1.48429 -0.01498
5 Stretch 2 12 1.42228 0.00209
6 Stretch 3 4 1.48717 0.00286
7 Stretch 3 21 1.44731 0.00572
8 Stretch 3 23 1.11647 0.00737
9 Stretch 4 5 1.33812 -0.00505
10 Stretch 4 13 1.43618 -0.00081
11 Stretch 5 6 1.41989 0.00367
12 Stretch 5 11 1.07818 0.00094
13 Stretch 6 14 1.43011 -0.00297
14 Stretch 7 8 1.09200 0.00202
15 Stretch 7 9 1.08820 0.00019
16 Stretch 7 10 1.07616 -0.00571
17 Stretch 12 15 1.24705 0.01531
18 Stretch 12 16 1.24643 0.01713
19 Stretch 13 17 1.23974 0.01479
20 Stretch 13 18 1.22861 0.01312
21 Stretch 14 19 1.23959 0.01427
22 Stretch 14 20 1.24448 0.01608
23 Stretch 21 22 0.95193 -0.00427
24 Bend 1 2 3 123.47657 -0.00405
25 Bend 1 2 12 124.19522 0.01463
26 Bend 1 6 5 122.34555 0.00401
27 Bend 1 6 14 124.14118 -0.00307
28 Bend 1 7 8 109.17381 -0.00033
29 Bend 1 7 9 111.15038 -0.00054
30 Bend 1 7 10 113.13336 0.00440
31 Bend 2 1 6 116.72301 -0.00377
32 Bend 2 1 7 124.35278 0.01254
33 Bend 2 3 4 113.32775 0.00296
34 Bend 2 3 21 117.10077 -0.00005
35 Bend 2 3 23 108.31284 -0.00003
36 Bend 2 12 15 114.34389 -0.01211
37 Bend 2 12 16 123.37815 0.00760
38 Bend 3 2 12 112.20481 -0.01058
39 Bend 3 4 5 122.47787 0.00039
40 Bend 3 4 13 119.58208 0.00189
41 Bend 3 21 22 113.40420 0.00974
42 Bend 4 3 21 111.36106 0.00233
43 Bend 4 3 23 107.57398 -0.00070
44 Bend 4 5 6 121.41498 0.00043
45 Bend 4 5 11 120.09733 -0.00002
46 Bend 4 13 17 117.46160 -0.00480
47 Bend 4 13 18 117.41838 -0.00160
48 Bend 5 4 13 117.92000 -0.00226
49 Bend 5 6 14 113.50521 -0.00095
50 Bend 6 1 7 118.87441 -0.00877
51 Bend 6 5 11 118.48369 -0.00041
52 Bend 6 14 19 119.14405 -0.00585
53 Bend 6 14 20 117.20045 -0.00358
54 Bend 8 7 9 108.18586 0.00132
55 Bend 8 7 10 106.93797 -0.00331
56 Bend 9 7 10 108.06392 -0.00173
57 Bend 15 12 16 122.13821 0.00438
58 Bend 17 13 18 125.10285 0.00639
59 Bend 19 14 20 123.64792 0.00943
60 Bend 21 3 23 97.53648 -0.00610
61 Torsion 1 2 3 4 5.27905 -0.00004
62 Torsion 1 2 3 21 -126.50139 -0.00672
63 Torsion 1 2 3 23 124.55948 0.00090
64 Torsion 1 2 12 15 177.05094 0.00040
65 Torsion 1 2 12 16 -7.17009 -0.00151
66 Torsion 1 6 5 4 1.42390 -0.00016
67 Torsion 1 6 5 11 -179.30344 -0.00065
68 Torsion 1 6 14 19 3.75785 -0.00016
69 Torsion 1 6 14 20 -177.20662 -0.00024
70 Torsion 2 1 6 5 2.03191 0.00007
71 Torsion 2 1 6 14 -179.06825 -0.00030
72 Torsion 2 1 7 8 -123.89678 0.00099
73 Torsion 2 1 7 9 116.83989 -0.00010
74 Torsion 2 1 7 10 -4.95156 -0.00061
75 Torsion 2 3 4 5 -1.64485 -0.00026
76 Torsion 2 3 4 13 176.69133 0.00029
77 Torsion 2 3 21 22 1.84700 0.00410
78 Torsion 3 2 1 6 -5.52014 -0.00023
79 Torsion 3 2 1 7 171.87680 -0.00035
80 Torsion 3 2 12 15 -6.87291 0.00016
81 Torsion 3 2 12 16 168.90606 -0.00175
82 Torsion 3 4 5 6 -1.51996 -0.00039
83 Torsion 3 4 5 11 179.21897 0.00011
84 Torsion 3 4 13 17 179.18595 0.00082
85 Torsion 3 4 13 18 -2.24352 0.00084
86 Torsion 4 3 2 12 -170.83000 -0.00066
87 Torsion 4 3 21 22 -130.82422 -0.00277
88 Torsion 4 5 6 14 -177.58317 0.00021
89 Torsion 5 4 3 21 132.89222 0.00485
90 Torsion 5 4 3 23 -121.34832 -0.00156
91 Torsion 5 4 13 17 -2.40253 0.00138
92 Torsion 5 4 13 18 176.16801 0.00140
93 Torsion 5 6 1 7 -175.51406 -0.00039
94 Torsion 5 6 14 19 -177.25570 -0.00045
95 Torsion 5 6 14 20 1.77983 -0.00053
96 Torsion 6 1 2 12 170.12371 -0.00062
97 Torsion 6 1 7 8 53.44808 0.00101
98 Torsion 6 1 7 9 -65.81526 -0.00008
99 Torsion 6 1 7 10 172.39329 -0.00059
100 Torsion 6 5 4 13 -179.88242 -0.00100
101 Torsion 7 1 2 12 -12.47935 -0.00074
102 Torsion 7 1 6 14 3.38579 -0.00076
103 Torsion 11 5 4 13 0.85651 -0.00050
104 Torsion 11 5 6 14 1.68949 -0.00029
105 Torsion 12 2 3 21 57.38955 -0.00734
106 Torsion 12 2 3 23 -51.54958 0.00028
107 Torsion 13 4 3 21 -48.77160 0.00540
108 Torsion 13 4 3 23 56.98786 -0.00101
109 Torsion 22 21 3 23 116.91775 0.00022
Restricting large step in mode 1 eval= 2.7D-02 step=-8.0D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.75266E-07
Largest S eigenvalue : 5.03788E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.75D-07 5.83D-07 8.27D-07 8.90D-07 2.04D-06 5.04D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 18871.1
Time prior to 1st pass: 18871.2
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685069
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2229369022 -2.23D+03 1.48D-03 1.33D-01 19231.9
d= 0,ls=0.0,diis 2 -960.2394933048 -1.66D-02 3.29D-04 1.11D-02 19590.9
d= 0,ls=0.0,diis 3 -960.2371437511 2.35D-03 2.37D-04 3.65D-02 19951.1
d= 0,ls=0.0,diis 4 -960.2405305490 -3.39D-03 5.26D-05 1.01D-03 20310.1
d= 0,ls=0.0,diis 5 -960.2406022756 -7.17D-05 2.56D-05 2.98D-04 20669.1
d= 0,ls=0.0,diis 6 -960.2406283732 -2.61D-05 7.31D-06 1.73D-05 21027.2
d= 0,ls=0.0,diis 7 -960.2406298994 -1.53D-06 2.58D-06 2.30D-06 21386.3
d= 0,ls=0.0,diis 8 -960.2406301035 -2.04D-07 9.80D-07 4.72D-07 21745.0
Total DFT energy = -960.240630103511
One electron energy = -3855.874509486650
Coulomb energy = 1745.097971813965
Exchange-Corr. energy = -120.256191251801
Nuclear repulsion energy = 1270.792098820975
Numeric. integr. density = 125.999937929642
Total iterative time = 2873.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.010941D+01
MO Center= 3.5D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565116 7 C s 176 -0.454818 7 C s
Vector 18 Occ=2.000000D+00 E=-1.148718D+00
MO Center= -1.3D-03, -3.2D+00, 3.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.392047 13 N s 423 0.273655 18 O s
394 0.252487 17 O s 427 0.152672 18 O s
Vector 19 Occ=2.000000D+00 E=-1.144852D+00
MO Center= -2.5D+00, 1.5D+00, -4.7D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.390840 12 N s 365 0.262406 16 O s
336 0.260208 15 O s 369 0.154861 16 O s
Vector 20 Occ=2.000000D+00 E=-1.143058D+00
MO Center= 2.9D+00, 1.2D+00, 6.2D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.389321 14 N s 452 0.266069 19 O s
481 0.258854 20 O s 456 0.152068 19 O s
Vector 21 Occ=2.000000D+00 E=-9.650155D-01
MO Center= 1.4D-02, -3.1D+00, 3.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.356725 17 O s 423 0.337691 18 O s
398 -0.256436 17 O s 427 0.239457 18 O s
279 -0.203424 13 N px
Vector 22 Occ=2.000000D+00 E=-9.568251D-01
MO Center= -2.4D+00, 1.3D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.341476 16 O s 336 0.331108 15 O s
369 -0.251182 16 O s 340 0.241046 15 O s
251 -0.177741 12 N py
Vector 23 Occ=2.000000D+00 E=-9.544902D-01
MO Center= 2.9D+00, 1.2D+00, 6.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.355316 20 O s 452 -0.352688 19 O s
485 0.258778 20 O s 456 -0.257882 19 O s
309 -0.194877 14 N py
Vector 24 Occ=2.000000D+00 E=-9.344814D-01
MO Center= -1.7D+00, -1.0D+00, -1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.473203 21 O s 514 -0.321252 21 O s
64 -0.161045 3 C s 506 0.160490 21 O s
Vector 25 Occ=2.000000D+00 E=-8.158962D-01
MO Center= 2.7D-01, 2.8D-01, 4.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.239326 6 C s 6 -0.222209 1 C s
35 -0.199026 2 C s 122 -0.182865 5 C s
93 -0.171870 4 C s
Vector 26 Occ=2.000000D+00 E=-7.548947D-01
MO Center= -3.4D-01, -2.5D-01, 3.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.251400 4 C s 35 0.221622 2 C s
122 -0.178015 5 C s 6 0.159261 1 C s
Vector 27 Occ=2.000000D+00 E=-7.393725D-01
MO Center= 4.8D-01, 1.2D-01, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.245654 6 C s 93 -0.179939 4 C s
35 -0.161161 2 C s
Vector 28 Occ=2.000000D+00 E=-6.714859D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.287377 7 C s 6 0.220987 1 C s
Vector 29 Occ=2.000000D+00 E=-6.330145D-01
MO Center= 2.9D-01, -4.9D-01, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.206645 13 N s 307 -0.162599 14 N s
188 -0.151600 7 C s
Vector 30 Occ=2.000000D+00 E=-6.118437D-01
MO Center= -1.8D-01, -4.3D-01, -3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.314277 3 C s 122 -0.269355 5 C s
Vector 31 Occ=2.000000D+00 E=-5.765618D-01
MO Center= 8.6D-02, 8.8D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279872 7 C s 6 -0.214446 1 C s
278 -0.151272 13 N s
Vector 32 Occ=2.000000D+00 E=-4.994837D-01
MO Center= -4.5D-02, 1.0D+00, -3.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.211278 12 N s 307 0.203824 14 N s
340 0.175559 15 O s 336 0.172571 15 O s
151 -0.169867 6 C s 485 -0.169381 20 O s
481 -0.166479 20 O s 369 0.164527 16 O s
35 0.160472 2 C s
Vector 33 Occ=2.000000D+00 E=-4.883765D-01
MO Center= 3.0D-02, -3.9D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.203051 13 N s 398 -0.166755 17 O s
93 -0.165954 4 C s 369 0.165223 16 O s
423 -0.164216 18 O s 427 -0.163292 18 O s
456 0.158777 19 O s 394 -0.157651 17 O s
Vector 34 Occ=2.000000D+00 E=-4.651434D-01
MO Center= 2.5D-01, -1.1D+00, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.239498 7 C s 398 -0.171020 17 O s
16 0.166024 1 C py 427 -0.164129 18 O s
394 -0.160822 17 O s 280 -0.157541 13 N py
423 -0.150370 18 O s
Vector 35 Occ=2.000000D+00 E=-4.471655D-01
MO Center= -3.9D-01, -2.7D-01, -1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.138272 13 N pz
Vector 36 Occ=2.000000D+00 E=-4.427822D-01
MO Center= -5.2D-01, 5.6D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.247490 7 C s 252 -0.215522 12 N pz
Vector 37 Occ=2.000000D+00 E=-4.377501D-01
MO Center= -4.7D-01, -9.3D-01, 8.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.227829 13 N pz 252 0.172843 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.339285D-01
MO Center= 2.0D+00, 5.1D-01, 4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.278361 14 N pz 306 -0.176472 14 N pz
314 -0.175139 14 N pz 484 -0.155609 20 O pz
Vector 39 Occ=2.000000D+00 E=-4.304581D-01
MO Center= -1.8D-01, 8.1D-01, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.132242 12 N s 456 -0.128436 19 O s
44 -0.120919 2 C px 308 0.120486 14 N px
Vector 40 Occ=2.000000D+00 E=-4.232625D-01
MO Center= 4.9D-01, -1.4D+00, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.211559 17 O s 394 0.185398 17 O s
287 0.166512 13 N px
Vector 41 Occ=2.000000D+00 E=-4.209976D-01
MO Center= -8.7D-01, -3.9D-02, -1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.302643 7 C s 340 0.215267 15 O s
336 0.179976 15 O s 16 0.178722 1 C py
101 0.171429 4 C s 250 0.155480 12 N px
Vector 42 Occ=2.000000D+00 E=-4.070423D-01
MO Center= 9.8D-01, -9.7D-01, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 -0.172558 18 O s 279 -0.169791 13 N px
456 -0.152906 19 O s
Vector 43 Occ=2.000000D+00 E=-3.938558D-01
MO Center= -1.2D+00, 6.8D-01, -2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.179502 12 N py 367 -0.164354 16 O py
369 -0.160515 16 O s
Vector 44 Occ=2.000000D+00 E=-3.831454D-01
MO Center= 9.8D-01, 3.0D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.147964 5 C py 309 -0.133856 14 N py
485 -0.133687 20 O s
Vector 45 Occ=2.000000D+00 E=-3.604465D-01
MO Center= -1.0D+00, -4.7D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.220035 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.366598D-01
MO Center= 2.5D-01, 1.7D+00, -9.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.182969 9 H s 183 0.174350 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.283411D-01
MO Center= 3.5D-02, 7.1D-01, -2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.179578 7 C pz
Vector 48 Occ=2.000000D+00 E=-3.119981D-01
MO Center= -7.9D-02, 9.2D-01, -4.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.194793 7 C px 512 0.160670 21 O py
Vector 49 Occ=2.000000D+00 E=-2.922757D-01
MO Center= 2.8D-01, 1.3D+00, -7.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.161812 10 H s 153 -0.154019 6 C py
Vector 50 Occ=2.000000D+00 E=-2.629899D-01
MO Center= -1.2D+00, -4.6D-01, -7.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.267626 21 O py 516 0.227415 21 O py
508 0.183218 21 O py 514 -0.179367 21 O s
66 -0.155366 3 C py
Vector 51 Occ=2.000000D+00 E=-2.523724D-01
MO Center= 6.2D-01, 2.4D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.197000 6 C pz 125 0.186709 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.213224D-01
MO Center= 9.7D-02, 5.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.214516 12 N s 453 -0.171366 19 O px
366 0.166751 16 O px 457 -0.159513 19 O px
315 -0.159303 14 N s 370 0.155540 16 O px
Vector 53 Occ=2.000000D+00 E=-2.099839D-01
MO Center= -1.1D+00, 5.7D-02, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.210833 12 N s 368 -0.194351 16 O pz
372 -0.182270 16 O pz 339 0.165611 15 O pz
45 -0.155104 2 C py 188 0.153243 7 C s
343 0.152366 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.085078D-01
MO Center= -6.8D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.194131 18 O py 396 -0.192770 17 O py
400 -0.178764 17 O py 286 0.175152 13 N s
429 -0.173931 18 O py 103 0.151159 4 C py
Vector 55 Occ=2.000000D+00 E=-2.047122D-01
MO Center= 9.7D-02, -2.6D+00, 3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.261294 18 O pz 430 -0.235678 18 O pz
397 0.233702 17 O pz 401 0.215375 17 O pz
422 -0.175068 18 O pz 396 0.167289 17 O py
393 0.156725 17 O pz 400 0.152316 17 O py
Vector 56 Occ=2.000000D+00 E=-2.038448D-01
MO Center= 1.9D+00, 1.3D+00, 4.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.276355 20 O pz 488 -0.252942 20 O pz
455 0.241636 19 O pz 459 0.222107 19 O pz
480 -0.185838 20 O pz 451 0.162063 19 O pz
Vector 57 Occ=2.000000D+00 E=-2.016713D-01
MO Center= 1.5D-01, 9.9D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 -0.164604 20 O px 160 0.162701 6 C px
15 -0.156825 1 C px 455 -0.151633 19 O pz
486 -0.150850 20 O px
Vector 58 Occ=2.000000D+00 E=-1.917250D-01
MO Center= -4.7D-01, -3.6D-01, -6.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.180730 2 C pz 42 -0.171151 2 C pz
Vector 59 Occ=2.000000D+00 E=-1.842134D-01
MO Center= 9.2D-02, 3.5D-01, -1.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.185406 16 O px 370 0.182685 16 O px
453 -0.167915 19 O px 457 -0.164709 19 O px
483 0.164701 20 O py 74 -0.160962 3 C py
Vector 60 Occ=2.000000D+00 E=-1.838039D-01
MO Center= -1.2D-01, -2.4D+00, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.233935 18 O py 429 -0.229933 18 O py
395 0.197158 17 O px 287 -0.177750 13 N px
132 -0.177314 5 C py 424 0.173862 18 O px
396 0.173730 17 O py 400 0.173538 17 O py
399 0.170206 17 O px 431 -0.162487 18 O s
Vector 61 Occ=2.000000D+00 E=-1.744753D-01
MO Center= 4.4D-02, -1.7D-01, -3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.271697 21 O px 515 -0.261603 21 O px
507 -0.184278 21 O px 483 0.173476 20 O py
453 -0.171325 19 O px 457 -0.167458 19 O px
487 0.157056 20 O py 131 -0.151268 5 C px
Vector 62 Occ=2.000000D+00 E=-1.694741D-01
MO Center= -8.3D-01, 1.5D+00, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.251542 16 O px 370 -0.248043 16 O px
338 -0.218459 15 O py 342 -0.196382 15 O py
453 -0.178413 19 O px 457 -0.177294 19 O px
362 -0.170278 16 O px
Vector 63 Occ=2.000000D+00 E=-1.094207D-01
MO Center= 1.5D-01, 1.9D-02, 8.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.217001 6 C pz 154 -0.215931 6 C pz
42 0.197973 2 C pz 38 0.184154 2 C pz
100 0.181071 4 C pz 96 0.176856 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.961638D-02
MO Center= -7.0D-01, 8.5D-02, -5.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.257962 7 C s 13 -0.236409 1 C pz
256 0.232861 12 N pz 101 -0.210263 4 C s
252 0.204470 12 N pz 9 -0.196868 1 C pz
257 0.192211 12 N s 44 0.188889 2 C px
227 0.185687 10 H s 343 -0.175555 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.371919D-02
MO Center= 1.3D+00, -1.4D-01, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.280831 14 N pz 547 -0.260446 23 H s
188 0.248126 7 C s 310 0.243334 14 N pz
217 -0.200369 9 H s 459 -0.199754 19 O pz
285 0.199399 13 N pz 488 -0.183330 20 O pz
455 -0.177289 19 O pz 281 0.176032 13 N pz
Vector 66 Occ=0.000000D+00 E= 8.498204D-02
MO Center= -3.3D-01, 2.0D-01, -6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.291984 2 C px 188 -1.244615 7 C s
227 0.984864 10 H s 537 0.956634 22 H s
160 0.864091 6 C px 15 -0.855933 1 C px
75 0.818216 3 C pz 257 0.740748 12 N s
344 -0.582155 15 O s 259 -0.580618 12 N py
Vector 67 Occ=0.000000D+00 E= 9.697215D-02
MO Center= 5.4D-01, 2.5D+00, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.609365 7 C s 101 3.449277 4 C s
45 2.902021 2 C py 44 2.667130 2 C px
43 -2.532815 2 C s 14 2.466969 1 C s
207 2.302572 8 H s 74 2.135783 3 C py
16 1.738152 1 C py 217 1.453247 9 H s
Vector 68 Occ=0.000000D+00 E= 1.131545D-01
MO Center= -3.8D-01, 9.6D-01, -5.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.136460 7 C s 101 9.364692 4 C s
14 7.013615 1 C s 16 5.235367 1 C py
102 -4.463204 4 C px 72 3.943650 3 C s
74 3.807940 3 C py 45 3.418991 2 C py
190 3.299204 7 C py 73 -3.283968 3 C px
Vector 69 Occ=0.000000D+00 E= 1.148189D-01
MO Center= -2.9D-01, 8.0D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.002017 3 C pz 217 -2.955098 9 H s
188 2.843447 7 C s 547 -2.665682 23 H s
237 -1.896314 11 H s 74 -1.833185 3 C py
227 1.689444 10 H s 207 1.662889 8 H s
537 1.555707 22 H s 191 1.552547 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.253939D-01
MO Center= 8.4D-01, 1.5D-01, 1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.026315 11 H s 131 -3.472622 5 C px
547 -3.216851 23 H s 286 -3.201523 13 N s
227 -2.879972 10 H s 132 2.737436 5 C py
103 -2.513148 4 C py 207 2.511919 8 H s
73 -2.493059 3 C px 315 -2.345714 14 N s
Vector 71 Occ=0.000000D+00 E= 1.335481D-01
MO Center= -1.0D+00, 7.5D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 3.539083 23 H s 217 -3.061402 9 H s
75 -2.882707 3 C pz 227 2.177277 10 H s
537 -2.014754 22 H s 104 1.729897 4 C pz
207 1.720422 8 H s 188 -1.616337 7 C s
160 -1.441886 6 C px 73 1.389830 3 C px
Vector 72 Occ=0.000000D+00 E= 1.393603D-01
MO Center= 4.6D-01, 2.0D+00, -6.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -8.152978 10 H s 237 -5.143663 11 H s
189 -4.340420 7 C px 131 3.395833 5 C px
207 3.335753 8 H s 132 -2.618432 5 C py
217 2.461919 9 H s 16 -2.344548 1 C py
161 2.182947 6 C py 159 1.937078 6 C s
Vector 73 Occ=0.000000D+00 E= 1.424654D-01
MO Center= 1.8D-01, 6.3D-01, 6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.328671 9 H s 207 -3.160031 8 H s
191 -2.078748 7 C pz 17 1.565801 1 C pz
315 -0.942065 14 N s 160 0.938113 6 C px
547 -0.902798 23 H s 227 -0.885585 10 H s
286 -0.878553 13 N s 162 -0.810900 6 C pz
Vector 74 Occ=0.000000D+00 E= 1.513069D-01
MO Center= -4.7D-01, 1.1D+00, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.206231 7 C s 257 -9.058274 12 N s
44 -8.985607 2 C px 101 -6.132750 4 C s
43 5.969614 2 C s 16 -5.481713 1 C py
315 -5.406036 14 N s 14 -4.793139 1 C s
74 -4.351072 3 C py 190 -4.156735 7 C py
Vector 75 Occ=0.000000D+00 E= 1.676547D-01
MO Center= 4.6D-01, -1.4D+00, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.628931 13 N s 103 10.091237 4 C py
188 -5.183296 7 C s 45 4.608026 2 C py
237 3.558131 11 H s 161 3.306489 6 C py
315 2.900849 14 N s 72 -2.781643 3 C s
43 -2.447383 2 C s 344 -2.357705 15 O s
Vector 76 Occ=0.000000D+00 E= 1.789693D-01
MO Center= 7.4D-01, 7.2D-01, -3.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -9.768058 6 C px 315 8.841068 14 N s
44 -8.294912 2 C px 257 -6.373335 12 N s
227 -4.829360 10 H s 46 -3.730892 2 C pz
188 3.575089 7 C s 15 3.243257 1 C px
161 -3.188495 6 C py 207 2.733593 8 H s
Vector 77 Occ=0.000000D+00 E= 1.809222D-01
MO Center= 5.1D-01, -6.6D-02, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.516445 12 N s 188 8.615892 7 C s
44 7.752410 2 C px 160 7.048682 6 C px
101 -6.652859 4 C s 15 -5.903595 1 C px
102 5.466117 4 C px 16 -5.445393 1 C py
14 -4.729678 1 C s 72 -4.138191 3 C s
Vector 78 Occ=0.000000D+00 E= 1.862810D-01
MO Center= -1.7D-01, 6.7D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.131588 7 C s 101 -8.794953 4 C s
16 -7.575763 1 C py 14 -7.122157 1 C s
44 -5.706833 2 C px 74 -5.036632 3 C py
190 -4.772877 7 C py 45 -4.749502 2 C py
43 3.632304 2 C s 160 -2.177704 6 C px
Vector 79 Occ=0.000000D+00 E= 1.926011D-01
MO Center= 1.7D-01, 5.5D-02, -9.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -34.843443 7 C s 101 19.451800 4 C s
14 15.947771 1 C s 16 14.737058 1 C py
45 11.277598 2 C py 190 10.678955 7 C py
74 9.933561 3 C py 102 -6.973773 4 C px
72 6.378189 3 C s 43 -6.222022 2 C s
Vector 80 Occ=0.000000D+00 E= 2.002264D-01
MO Center= -3.3D-01, 1.0D+00, -2.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.049113 7 C s 101 11.011722 4 C s
14 8.037545 1 C s 16 5.677002 1 C py
74 5.568589 3 C py 286 -5.283330 13 N s
72 4.954524 3 C s 45 4.855901 2 C py
102 -4.367556 4 C px 130 4.128923 5 C s
Vector 81 Occ=0.000000D+00 E= 2.028371D-01
MO Center= -2.2D-01, 1.1D+00, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.897955 7 C s 101 7.369673 4 C s
14 6.129985 1 C s 46 -4.982605 2 C pz
207 -4.647890 8 H s 16 4.375658 1 C py
17 4.297976 1 C pz 72 4.283424 3 C s
74 4.163845 3 C py 73 -3.953688 3 C px
Vector 82 Occ=0.000000D+00 E= 2.147016D-01
MO Center= -6.8D-02, 1.8D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.120440 7 C s 101 -6.202624 4 C s
286 6.097172 13 N s 74 -5.987301 3 C py
43 5.836123 2 C s 102 4.602260 4 C px
217 -4.119971 9 H s 16 -4.114624 1 C py
103 3.843965 4 C py 431 -3.769926 18 O s
Vector 83 Occ=0.000000D+00 E= 2.218638D-01
MO Center= -5.6D-01, -4.2D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.065110 7 C s 101 7.837336 4 C s
102 -7.286151 4 C px 160 -6.701263 6 C px
257 -6.608715 12 N s 14 6.265431 1 C s
131 6.258049 5 C px 315 6.026088 14 N s
547 -5.068278 23 H s 72 4.838152 3 C s
Vector 84 Occ=0.000000D+00 E= 2.235731D-01
MO Center= -6.4D-01, -2.3D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.106780 12 N s 73 -6.762404 3 C px
188 -6.664534 7 C s 44 5.355078 2 C px
547 -4.839045 23 H s 101 4.033966 4 C s
344 -3.641424 15 O s 315 -3.624238 14 N s
14 3.159831 1 C s 75 3.033598 3 C pz
Vector 85 Occ=0.000000D+00 E= 2.240609D-01
MO Center= 2.6D-01, 1.1D+00, 4.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.707589 7 C s 44 -6.024642 2 C px
101 -5.648480 4 C s 217 -4.660102 9 H s
16 -4.214396 1 C py 286 4.171493 13 N s
104 4.116515 4 C pz 14 -3.986856 1 C s
74 -3.435777 3 C py 257 -3.377934 12 N s
Vector 86 Occ=0.000000D+00 E= 2.282682D-01
MO Center= -2.3D-01, 4.9D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.385550 7 C s 101 14.651946 4 C s
14 11.327514 1 C s 16 8.674777 1 C py
74 7.464964 3 C py 190 6.922639 7 C py
45 6.298989 2 C py 73 -6.121685 3 C px
75 -6.049666 3 C pz 315 -5.273687 14 N s
Vector 87 Occ=0.000000D+00 E= 2.348259D-01
MO Center= -1.8D-01, -5.5D-01, 1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.913129 7 C s 75 6.756503 3 C pz
131 -4.770856 5 C px 547 -4.623872 23 H s
17 4.007700 1 C pz 46 -3.924753 2 C pz
257 -3.532112 12 N s 237 3.513097 11 H s
101 -2.954046 4 C s 103 -2.951995 4 C py
Vector 88 Occ=0.000000D+00 E= 2.402791D-01
MO Center= 1.3D-01, 3.3D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.563244 7 C s 101 -8.147245 4 C s
15 -8.145850 1 C px 14 -7.715862 1 C s
227 7.670517 10 H s 74 -6.306289 3 C py
190 -6.203014 7 C py 16 -6.145663 1 C py
189 5.326940 7 C px 237 5.180604 11 H s
Vector 89 Occ=0.000000D+00 E= 2.437143D-01
MO Center= 4.6D-01, -4.4D-01, 1.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.150890 13 N s 188 -12.022666 7 C s
103 9.460356 4 C py 257 -6.555692 12 N s
132 -5.626536 5 C py 161 5.431017 6 C py
402 -5.098805 17 O s 45 4.630845 2 C py
227 4.064523 10 H s 237 -3.941179 11 H s
Vector 90 Occ=0.000000D+00 E= 2.447415D-01
MO Center= 8.8D-01, -8.2D-02, -6.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.385410 7 C s 131 -5.205955 5 C px
237 4.672076 11 H s 101 -4.321544 4 C s
14 -4.202973 1 C s 191 3.887547 7 C pz
373 -3.875660 16 O s 16 -3.740513 1 C py
344 3.676334 15 O s 217 -3.625348 9 H s
Vector 91 Occ=0.000000D+00 E= 2.500147D-01
MO Center= 1.2D-01, -2.0D-01, -3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.071106 7 C s 45 12.298645 2 C py
315 -11.603207 14 N s 286 11.368384 13 N s
103 8.478766 4 C py 160 7.164753 6 C px
431 -5.418814 18 O s 15 -5.175069 1 C px
75 5.017551 3 C pz 257 -4.986756 12 N s
Vector 92 Occ=0.000000D+00 E= 2.560531D-01
MO Center= -3.6D-02, 1.1D+00, 3.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.982293 7 C s 16 -12.544906 1 C py
101 -9.458772 4 C s 43 7.701440 2 C s
74 -7.332111 3 C py 14 -7.174349 1 C s
227 -6.347428 10 H s 44 -6.236565 2 C px
315 -6.016590 14 N s 489 5.605321 20 O s
Vector 93 Occ=0.000000D+00 E= 2.564702D-01
MO Center= 2.8D-01, 6.5D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.670399 7 C s 16 16.463852 1 C py
101 15.787981 4 C s 14 11.449048 1 C s
44 9.499031 2 C px 43 -9.110878 2 C s
45 7.550219 2 C py 74 7.433794 3 C py
102 -7.180768 4 C px 46 7.107958 2 C pz
Vector 94 Occ=0.000000D+00 E= 2.661466D-01
MO Center= 3.2D-01, 6.1D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -12.757032 14 N s 373 -6.462035 16 O s
257 6.240672 12 N s 259 5.407109 12 N py
160 4.710761 6 C px 133 -4.662383 5 C pz
489 4.183803 20 O s 286 -4.149487 13 N s
162 4.122319 6 C pz 132 4.011372 5 C py
Vector 95 Occ=0.000000D+00 E= 2.736113D-01
MO Center= 7.7D-01, 4.2D-01, 4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.017313 7 C s 160 -12.094337 6 C px
315 11.914200 14 N s 15 9.621871 1 C px
131 7.844925 5 C px 101 7.738577 4 C s
102 -7.454950 4 C px 43 -6.809735 2 C s
16 6.744917 1 C py 489 -6.506458 20 O s
Vector 96 Occ=0.000000D+00 E= 2.778774D-01
MO Center= -3.4D-02, 7.4D-01, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.114203 2 C px 15 -7.871927 1 C px
315 7.018871 14 N s 45 5.874434 2 C py
257 5.198936 12 N s 460 -5.068999 19 O s
259 -5.018259 12 N py 102 5.017150 4 C px
72 -4.949229 3 C s 344 -4.720427 15 O s
Vector 97 Occ=0.000000D+00 E= 2.839099D-01
MO Center= 6.5D-01, 2.7D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -7.055703 13 N px 431 -6.311735 18 O s
17 -5.912278 1 C pz 402 5.037186 17 O s
315 4.874405 14 N s 257 4.501330 12 N s
460 -4.362415 19 O s 188 4.336258 7 C s
162 4.126489 6 C pz 46 3.927298 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.886971D-01
MO Center= 5.9D-03, -6.8D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.731592 7 C s 16 14.952664 1 C py
74 14.833547 3 C py 101 12.626028 4 C s
286 -9.770075 13 N s 103 -9.596490 4 C py
43 -7.203750 2 C s 14 7.097595 1 C s
161 -7.036784 6 C py 402 7.003502 17 O s
Vector 99 Occ=0.000000D+00 E= 2.911023D-01
MO Center= 1.7D-01, 8.3D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 17.011298 12 N s 315 14.458615 14 N s
160 -11.109948 6 C px 188 -8.999326 7 C s
43 -8.883857 2 C s 17 7.617175 1 C pz
16 6.922623 1 C py 15 6.869632 1 C px
102 -6.837844 4 C px 131 6.661633 5 C px
Vector 100 Occ=0.000000D+00 E= 2.936345D-01
MO Center= -9.8D-02, 1.1D-01, 6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.333328 13 N s 103 8.214198 4 C py
74 -5.743914 3 C py 161 5.155132 6 C py
188 4.526442 7 C s 73 4.412610 3 C px
44 -4.061222 2 C px 132 -3.991868 5 C py
315 -3.591496 14 N s 16 -3.458741 1 C py
Vector 101 Occ=0.000000D+00 E= 2.998013D-01
MO Center= -1.8D-01, 1.1D-01, -3.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -33.809994 7 C s 16 21.869987 1 C py
101 20.414820 4 C s 44 17.736615 2 C px
74 17.247887 3 C py 257 14.657128 12 N s
14 14.091506 1 C s 161 -13.081715 6 C py
43 -12.762077 2 C s 103 -9.358125 4 C py
Vector 102 Occ=0.000000D+00 E= 3.025574D-01
MO Center= -9.7D-02, 3.1D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.873418 7 C s 14 -18.146382 1 C s
101 -16.883668 4 C s 286 16.102336 13 N s
45 -14.243812 2 C py 190 -11.132790 7 C py
44 -10.144559 2 C px 102 8.916803 4 C px
431 -8.448567 18 O s 344 6.813303 15 O s
Vector 103 Occ=0.000000D+00 E= 3.051816D-01
MO Center= 1.4D-01, 7.2D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.791757 7 C s 101 -13.143830 4 C s
14 -11.053694 1 C s 16 -9.759592 1 C py
17 -7.573735 1 C pz 74 -7.547145 3 C py
45 -6.373241 2 C py 162 6.348599 6 C pz
190 -5.837435 7 C py 44 -5.680820 2 C px
Vector 104 Occ=0.000000D+00 E= 3.115429D-01
MO Center= -1.7D-01, 7.5D-01, -8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 28.169877 12 N s 160 23.622443 6 C px
44 23.533683 2 C px 315 -20.589232 14 N s
45 -15.478945 2 C py 188 14.839846 7 C s
15 -14.665525 1 C px 102 11.221064 4 C px
373 -9.221505 16 O s 101 -8.733606 4 C s
Vector 105 Occ=0.000000D+00 E= 3.212114D-01
MO Center= 5.0D-01, 1.3D-01, 7.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.578088 7 C s 161 18.985019 6 C py
132 -15.847270 5 C py 317 -13.618119 14 N py
287 -13.141709 13 N px 103 11.880996 4 C py
15 11.509047 1 C px 101 11.012296 4 C s
460 10.357916 19 O s 45 10.297658 2 C py
Vector 106 Occ=0.000000D+00 E= 3.252132D-01
MO Center= -3.9D-02, -6.0D-01, 3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 46.917190 7 C s 101 -26.234499 4 C s
16 -23.318894 1 C py 103 -18.673246 4 C py
286 -18.000512 13 N s 14 -17.905668 1 C s
45 -17.405226 2 C py 190 -12.884356 7 C py
43 10.343943 2 C s 74 -9.713174 3 C py
Vector 107 Occ=0.000000D+00 E= 3.292806D-01
MO Center= -4.6D-02, 1.7D-01, 7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -13.379843 14 N s 160 12.491279 6 C px
103 11.906639 4 C py 286 11.812445 13 N s
259 -9.375321 12 N py 17 -9.249672 1 C pz
46 8.370137 2 C pz 15 -7.913783 1 C px
74 -7.663833 3 C py 373 7.636311 16 O s
Vector 108 Occ=0.000000D+00 E= 3.323560D-01
MO Center= 6.1D-01, -2.0D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.333058 7 C s 16 12.999659 1 C py
44 12.451581 2 C px 101 11.499328 4 C s
286 10.532195 13 N s 103 9.952544 4 C py
14 8.773123 1 C s 160 8.489668 6 C px
257 7.560204 12 N s 317 6.187188 14 N py
Vector 109 Occ=0.000000D+00 E= 3.356074D-01
MO Center= -1.6D-01, 5.3D-01, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.366738 7 C s 257 10.591107 12 N s
45 -8.416640 2 C py 101 -8.029505 4 C s
14 -6.878743 1 C s 16 -5.900276 1 C py
162 -4.287257 6 C pz 315 4.098837 14 N s
102 3.906401 4 C px 72 -3.894355 3 C s
Vector 110 Occ=0.000000D+00 E= 3.407139D-01
MO Center= 4.1D-02, 1.2D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.003821 7 C s 16 -9.345454 1 C py
257 -7.675154 12 N s 44 -7.073091 2 C px
43 6.605952 2 C s 101 -6.028636 4 C s
286 -4.327343 13 N s 161 3.958815 6 C py
14 -3.905626 1 C s 132 -3.804050 5 C py
Vector 111 Occ=0.000000D+00 E= 3.495785D-01
MO Center= 4.1D-03, 6.2D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.901258 12 N s 315 -10.734403 14 N s
188 8.403126 7 C s 43 7.381600 2 C s
286 -6.098997 13 N s 16 -5.466337 1 C py
159 4.740119 6 C s 44 -4.669177 2 C px
103 -4.066584 4 C py 162 -3.635718 6 C pz
Vector 112 Occ=0.000000D+00 E= 3.554978D-01
MO Center= 2.1D-01, -1.7D-02, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.055489 12 N s 286 -9.405316 13 N s
44 -6.523517 2 C px 17 -6.417119 1 C pz
315 -5.164773 14 N s 162 4.973915 6 C pz
46 4.824509 2 C pz 43 3.902087 2 C s
460 3.545450 19 O s 317 -3.313207 14 N py
Vector 113 Occ=0.000000D+00 E= 3.591356D-01
MO Center= -1.1D-02, -4.9D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.695567 12 N s 188 -10.718968 7 C s
44 -10.218263 2 C px 101 9.072619 4 C s
15 8.131274 1 C px 286 -7.716973 13 N s
45 6.975231 2 C py 16 6.765445 1 C py
160 -6.629746 6 C px 14 6.368475 1 C s
Vector 114 Occ=0.000000D+00 E= 3.654164D-01
MO Center= 4.6D-01, 3.2D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.348452 7 C s 101 -14.283575 4 C s
16 -14.212526 1 C py 74 -10.315978 3 C py
14 -9.709251 1 C s 43 8.330226 2 C s
45 -5.811406 2 C py 15 -5.056945 1 C px
102 4.997959 4 C px 190 -4.588345 7 C py
Vector 115 Occ=0.000000D+00 E= 3.722115D-01
MO Center= -2.5D-01, -3.2D-02, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.303202 7 C s 44 10.968840 2 C px
160 7.108394 6 C px 16 6.903872 1 C py
257 6.323323 12 N s 101 6.088400 4 C s
14 5.855895 1 C s 315 -5.074817 14 N s
15 -4.688813 1 C px 258 -4.449871 12 N px
Vector 116 Occ=0.000000D+00 E= 3.758921D-01
MO Center= 2.0D-01, -4.9D-01, 6.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.961771 13 N s 131 5.795779 5 C px
132 4.921394 5 C py 317 3.840243 14 N py
160 -3.807262 6 C px 17 -3.498992 1 C pz
287 3.455276 13 N px 257 3.385583 12 N s
315 -3.124498 14 N s 402 -3.121099 17 O s
Vector 117 Occ=0.000000D+00 E= 3.805193D-01
MO Center= 1.3D-01, 2.6D-02, 5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.896266 7 C s 315 6.788603 14 N s
286 6.485450 13 N s 45 -6.121105 2 C py
132 -6.027803 5 C py 15 -5.496095 1 C px
44 4.945519 2 C px 101 -4.218687 4 C s
75 -4.207950 3 C pz 431 -4.137225 18 O s
Vector 118 Occ=0.000000D+00 E= 3.841829D-01
MO Center= -3.0D-01, -1.3D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.082612 7 C s 315 6.712257 14 N s
74 5.779584 3 C py 15 -5.299971 1 C px
45 -5.027047 2 C py 287 -4.543063 13 N px
257 -4.455154 12 N s 489 -3.590295 20 O s
317 -3.309292 14 N py 402 3.172692 17 O s
Vector 119 Occ=0.000000D+00 E= 3.908804D-01
MO Center= 4.2D-01, 3.0D-02, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -43.386554 7 C s 101 23.355061 4 C s
14 18.974045 1 C s 16 15.880645 1 C py
45 12.489148 2 C py 74 10.501438 3 C py
190 10.446292 7 C py 44 9.906283 2 C px
72 7.505814 3 C s 17 -6.803117 1 C pz
Vector 120 Occ=0.000000D+00 E= 3.925317D-01
MO Center= -6.2D-01, -4.8D-02, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.585837 7 C s 101 -19.485917 4 C s
14 -14.386136 1 C s 257 13.940225 12 N s
16 -12.428675 1 C py 74 -10.961609 3 C py
72 -10.302252 3 C s 286 9.437337 13 N s
102 8.706261 4 C px 130 -7.178471 5 C s
Vector 121 Occ=0.000000D+00 E= 4.052456D-01
MO Center= -3.9D-01, -3.0D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.479727 1 C px 101 -12.216357 4 C s
188 10.728283 7 C s 74 -9.903296 3 C py
16 -9.469821 1 C py 259 -9.166933 12 N py
72 -8.618885 3 C s 14 -7.739764 1 C s
373 6.189036 16 O s 102 6.021887 4 C px
Vector 122 Occ=0.000000D+00 E= 4.073271D-01
MO Center= -4.9D-01, -4.6D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.065513 4 C py 75 9.814153 3 C pz
132 -9.603726 5 C py 74 -9.077905 3 C py
161 8.771046 6 C py 259 -7.823475 12 N py
45 7.263255 2 C py 46 -6.266933 2 C pz
188 -6.188731 7 C s 160 6.101447 6 C px
Vector 123 Occ=0.000000D+00 E= 4.127719D-01
MO Center= -2.3D-01, -3.7D-01, 8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.914644 12 N s 287 8.369359 13 N px
16 -6.940760 1 C py 43 6.309688 2 C s
547 -5.343910 23 H s 402 -5.278769 17 O s
431 5.188064 18 O s 72 5.083944 3 C s
74 -4.718203 3 C py 75 4.286531 3 C pz
Vector 124 Occ=0.000000D+00 E= 4.161220D-01
MO Center= -7.5D-01, 2.7D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.985641 7 C s 103 7.400091 4 C py
132 -6.974174 5 C py 45 6.857118 2 C py
15 6.632224 1 C px 101 6.053911 4 C s
161 5.103682 6 C py 257 4.494398 12 N s
14 4.198703 1 C s 258 4.150516 12 N px
Vector 125 Occ=0.000000D+00 E= 4.198464D-01
MO Center= 6.8D-01, 3.5D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -8.394718 1 C py 188 7.603160 7 C s
14 -7.560510 1 C s 15 -7.477210 1 C px
131 -6.585218 5 C px 101 -6.396452 4 C s
102 5.973115 4 C px 75 5.624829 3 C pz
317 5.499592 14 N py 287 -4.964234 13 N px
Vector 126 Occ=0.000000D+00 E= 4.244372D-01
MO Center= -1.5D-01, -1.6D-01, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.869528 4 C py 259 -8.170307 12 N py
45 7.850520 2 C py 74 -7.457699 3 C py
317 -7.170333 14 N py 132 -6.646018 5 C py
102 6.326312 4 C px 131 -6.191691 5 C px
287 -6.169085 13 N px 373 5.856501 16 O s
Vector 127 Occ=0.000000D+00 E= 4.305456D-01
MO Center= 9.3D-01, 4.1D-01, 2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.491234 7 C s 160 15.329347 6 C px
131 -13.976408 5 C px 102 11.987722 4 C px
15 -11.703689 1 C px 45 -10.107877 2 C py
44 8.676561 2 C px 14 -8.170717 1 C s
101 -8.138920 4 C s 287 -6.301291 13 N px
Vector 128 Occ=0.000000D+00 E= 4.331265D-01
MO Center= 2.3D-01, -8.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.884120 7 C s 16 16.273361 1 C py
101 14.020506 4 C s 14 10.578122 1 C s
45 9.616811 2 C py 104 -7.885108 4 C pz
44 7.813039 2 C px 43 -7.127980 2 C s
102 -6.503655 4 C px 103 6.401955 4 C py
Vector 129 Occ=0.000000D+00 E= 4.381973D-01
MO Center= -2.9D-01, -8.7D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.801868 7 C s 104 -6.330607 4 C pz
44 -5.750110 2 C px 161 -5.265661 6 C py
103 -5.236329 4 C py 132 5.037702 5 C py
289 4.941220 13 N pz 45 -4.888340 2 C py
317 4.864861 14 N py 160 -4.320716 6 C px
Vector 130 Occ=0.000000D+00 E= 4.401898D-01
MO Center= -8.0D-01, -8.0D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.163813 2 C px 287 7.072426 13 N px
258 6.309698 12 N px 73 5.402527 3 C px
132 5.352819 5 C py 431 4.998854 18 O s
317 4.617778 14 N py 161 -4.522006 6 C py
17 3.956983 1 C pz 460 -3.802037 19 O s
Vector 131 Occ=0.000000D+00 E= 4.443708D-01
MO Center= 5.6D-01, 2.6D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -23.681244 1 C py 161 13.826603 6 C py
188 12.976726 7 C s 101 -12.611586 4 C s
102 11.740345 4 C px 43 9.704606 2 C s
132 -9.284288 5 C py 74 -9.055536 3 C py
287 -6.988084 13 N px 14 -6.228150 1 C s
Vector 132 Occ=0.000000D+00 E= 4.491338D-01
MO Center= 6.4D-01, 2.8D-01, 4.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.985672 1 C py 15 -8.524507 1 C px
161 7.800302 6 C py 44 7.322726 2 C px
132 -6.929983 5 C py 160 6.193803 6 C px
162 5.471381 6 C pz 102 5.299451 4 C px
318 -4.954231 14 N pz 287 -4.911265 13 N px
Vector 133 Occ=0.000000D+00 E= 4.524569D-01
MO Center= -9.7D-01, 4.0D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.756537 7 C s 45 15.319486 2 C py
101 11.596535 4 C s 14 9.683726 1 C s
103 8.199691 4 C py 259 -8.135278 12 N py
16 7.860874 1 C py 190 6.900063 7 C py
131 -6.385107 5 C px 44 6.010497 2 C px
Vector 134 Occ=0.000000D+00 E= 4.551954D-01
MO Center= -5.1D-01, 4.1D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -8.442536 2 C px 15 8.376351 1 C px
74 -6.126983 3 C py 188 6.089153 7 C s
160 -5.783359 6 C px 162 5.767476 6 C pz
103 5.179656 4 C py 133 -4.879770 5 C pz
260 4.477895 12 N pz 161 4.357746 6 C py
Vector 135 Occ=0.000000D+00 E= 4.588908D-01
MO Center= -4.8D-02, 1.9D-01, 8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 21.472778 1 C px 188 -15.946358 7 C s
16 11.371019 1 C py 160 -11.068081 6 C px
101 10.746519 4 C s 317 -9.622658 14 N py
258 9.326537 12 N px 44 -8.884189 2 C px
103 8.126686 4 C py 460 7.814556 19 O s
Vector 136 Occ=0.000000D+00 E= 4.670364D-01
MO Center= -5.1D-01, 2.5D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -47.928383 7 C s 101 27.709054 4 C s
16 27.182428 1 C py 14 18.426193 1 C s
74 18.007291 3 C py 43 -15.171842 2 C s
73 -14.525204 3 C px 44 14.060819 2 C px
132 9.011590 5 C py 161 -8.562871 6 C py
Vector 137 Occ=0.000000D+00 E= 4.689742D-01
MO Center= 3.3D-01, -3.2D-01, 7.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 13.862942 1 C px 160 -13.341535 6 C px
103 -9.683123 4 C py 188 -8.579419 7 C s
74 8.505077 3 C py 132 8.294957 5 C py
258 7.154088 12 N px 102 -7.000972 4 C px
259 6.876188 12 N py 316 6.817703 14 N px
Vector 138 Occ=0.000000D+00 E= 4.729676D-01
MO Center= -5.8D-01, 3.5D-01, 2.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.419821 7 C s 45 11.989004 2 C py
14 8.871474 1 C s 101 7.742205 4 C s
103 7.739840 4 C py 161 6.495541 6 C py
259 -6.461337 12 N py 316 5.701339 14 N px
190 5.328817 7 C py 132 -5.246525 5 C py
Vector 139 Occ=0.000000D+00 E= 4.794560D-01
MO Center= 8.0D-01, 8.5D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 17.172319 14 N py 161 -15.861614 6 C py
132 14.241434 5 C py 103 -9.604862 4 C py
188 9.296443 7 C s 489 7.982519 20 O s
460 -7.112732 19 O s 15 -5.823633 1 C px
257 -5.757235 12 N s 126 -5.171623 5 C s
Vector 140 Occ=0.000000D+00 E= 4.819746D-01
MO Center= -4.3D-01, 5.0D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.333554 7 C s 16 -8.201751 1 C py
160 -8.020547 6 C px 131 7.736260 5 C px
101 -7.662021 4 C s 286 7.518216 13 N s
287 6.716751 13 N px 39 6.359135 2 C s
316 6.295042 14 N px 402 -6.106665 17 O s
Vector 141 Occ=0.000000D+00 E= 4.915542D-01
MO Center= -3.9D-02, -1.5D+00, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.975144 4 C py 288 10.027391 13 N py
188 9.477950 7 C s 16 -9.286645 1 C py
101 -8.435510 4 C s 431 8.076231 18 O s
286 -6.793397 13 N s 155 5.294702 6 C s
97 -4.657764 4 C s 257 -4.435995 12 N s
Vector 142 Occ=0.000000D+00 E= 4.998716D-01
MO Center= 1.1D+00, 1.3D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -14.678031 14 N s 188 13.868781 7 C s
16 -11.001214 1 C py 103 -10.212526 4 C py
316 -9.402447 14 N px 101 -9.163744 4 C s
45 -9.140849 2 C py 489 8.691055 20 O s
160 8.596994 6 C px 43 7.354246 2 C s
Vector 143 Occ=0.000000D+00 E= 5.018564D-01
MO Center= -4.3D-01, 2.7D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 16.483259 2 C py 44 -15.713124 2 C px
74 -15.067769 3 C py 103 11.617285 4 C py
15 10.638950 1 C px 287 10.392017 13 N px
73 9.249722 3 C px 188 -8.576156 7 C s
160 -8.188579 6 C px 259 -8.145059 12 N py
center of mass
--------------
x = 0.01119753 y = -0.04843045 z = 0.00782888
moments of inertia (a.u.)
------------------
3864.418143958364 -124.513325803161 -795.947832158314
-124.513325803161 3558.879761517335 147.389656488324
-795.947832158314 147.389656488324 6806.901940286934
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.019556 -0.431985 -0.431985 0.844414
1 0 1 0 0.962631 0.382978 0.382978 0.196676
1 0 0 1 -0.307083 0.237398 0.237398 -0.781879
2 2 0 0 -108.308822 -879.303824 -879.303824 1650.298825
2 1 1 0 -0.976971 -35.446625 -35.446625 69.916280
2 1 0 1 -7.606485 -206.427758 -206.427758 405.249032
2 0 2 0 -104.850910 -972.224517 -972.224517 1839.598125
2 0 1 1 -0.458458 39.471961 39.471961 -79.402379
2 0 0 2 -71.906973 -119.126376 -119.126376 166.345779
Line search:
step= 1.00 grad=-2.0D-02 hess= 1.3D-02 energy= -960.240630 mode=downhill
new step= 0.77 predicted energy= -960.241329
--------
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 C 6.0000 0.18981598 1.37662727 -0.06984219
2 C 6.0000 -1.01399321 0.72157789 -0.27320014
3 C 6.0000 -1.18330270 -0.78052579 -0.23720830
4 C 6.0000 0.06751358 -1.46834308 0.16769166
5 C 6.0000 1.20934587 -0.81237158 0.43021081
6 C 6.0000 1.30037004 0.58421639 0.30766462
7 C 6.0000 0.36779811 2.84583127 -0.28727611
8 H 1.0000 1.18333691 3.00276440 -0.98917803
9 H 1.0000 0.62976274 3.35457672 0.63449283
10 H 1.0000 -0.52012118 3.29628218 -0.69538558
11 H 1.0000 2.08495365 -1.35779949 0.73225134
12 N 7.0000 -2.24013084 1.40904517 -0.45154627
13 N 7.0000 0.04916136 -2.89631028 0.32227735
14 N 7.0000 2.60251734 1.11244928 0.57257944
15 O 8.0000 -3.23910503 0.72250599 -0.69148410
16 O 8.0000 -2.35341620 2.62878984 -0.31547778
17 O 8.0000 1.08511929 -3.47364714 0.64221020
18 O 8.0000 -1.01153619 -3.46910093 0.15448365
19 O 8.0000 2.79780401 2.32506851 0.54293493
20 O 8.0000 3.52087040 0.33485739 0.84049260
21 O 8.0000 -1.76571174 -1.41408057 -1.40860465
22 H 1.0000 -1.94884235 -0.73743529 -2.05918570
23 H 1.0000 -1.95451755 -1.01910181 0.52555620
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1269.9651369004
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4778923338 -0.0892050587 -0.7626826339
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.78805E-07
Largest S eigenvalue : 4.97640E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.79D-07 5.90D-07 8.30D-07 8.90D-07 2.04D-06 4.98D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 21749.4
Time prior to 1st pass: 21749.4
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685069
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2404936031 -2.23D+03 3.41D-04 7.07D-03 22110.6
d= 0,ls=0.0,diis 2 -960.2413689712 -8.75D-04 6.73D-05 4.46D-04 22469.7
d= 0,ls=0.0,diis 3 -960.2412743844 9.46D-05 4.82D-05 1.47D-03 22828.5
d= 0,ls=0.0,diis 4 -960.2414111696 -1.37D-04 1.16D-05 5.15D-05 23187.5
d= 0,ls=0.0,diis 5 -960.2414148206 -3.65D-06 5.68D-06 1.46D-05 23546.7
d= 0,ls=0.0,diis 6 -960.2414161052 -1.28D-06 1.66D-06 9.57D-07 23905.1
d= 0,ls=0.0,diis 7 -960.2414161885 -8.33D-08 5.76D-07 1.23D-07 24263.7
Total DFT energy = -960.241416188489
One electron energy = -3854.284687219427
Coulomb energy = 1744.308538695805
Exchange-Corr. energy = -120.230404565285
Nuclear repulsion energy = 1269.965136900418
Numeric. integr. density = 126.000025201859
Total iterative time = 2514.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011083D+01
MO Center= 3.7D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565119 7 C s 176 -0.454829 7 C s
Vector 18 Occ=2.000000D+00 E=-1.146222D+00
MO Center= 4.5D-03, -3.2D+00, 3.5D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.392880 13 N s 423 -0.273677 18 O s
394 -0.252662 17 O s 427 -0.152813 18 O s
Vector 19 Occ=2.000000D+00 E=-1.140460D+00
MO Center= 2.7D+00, 1.2D+00, 6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.385848 14 N s 452 0.263041 19 O s
481 0.255273 20 O s 456 0.150306 19 O s
Vector 20 Occ=2.000000D+00 E=-1.139950D+00
MO Center= -2.4D+00, 1.5D+00, -4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.386694 12 N s 336 0.258513 15 O s
365 0.258114 16 O s 369 0.152600 16 O s
Vector 21 Occ=2.000000D+00 E=-9.644525D-01
MO Center= 2.6D-02, -3.2D+00, 3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.357531 17 O s 423 0.339312 18 O s
398 -0.256960 17 O s 427 0.240405 18 O s
279 -0.203217 13 N px
Vector 22 Occ=2.000000D+00 E=-9.550035D-01
MO Center= -1.7D-01, 1.2D+00, -4.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.259266 16 O s 336 -0.248097 15 O s
481 -0.230514 20 O s 452 0.229111 19 O s
369 0.191908 16 O s 340 -0.183399 15 O s
485 -0.171114 20 O s 456 0.170479 19 O s
Vector 23 Occ=2.000000D+00 E=-9.547237D-01
MO Center= 6.8D-01, 1.2D+00, 1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.271555 20 O s 452 -0.269125 19 O s
365 0.222313 16 O s 336 -0.211994 15 O s
485 0.195836 20 O s 456 -0.195236 19 O s
369 0.160192 16 O s 340 -0.152099 15 O s
Vector 24 Occ=2.000000D+00 E=-9.331491D-01
MO Center= -1.7D+00, -9.4D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.468595 21 O s 514 0.319143 21 O s
506 -0.158998 21 O s 64 0.158495 3 C s
Vector 25 Occ=2.000000D+00 E=-8.146710D-01
MO Center= 3.0D-01, 2.5D-01, 5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.241705 6 C s 6 0.219601 1 C s
35 0.193240 2 C s 122 0.185820 5 C s
93 0.175764 4 C s
Vector 26 Occ=2.000000D+00 E=-7.530741D-01
MO Center= -3.1D-01, -3.3D-01, 1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.260262 4 C s 35 -0.213387 2 C s
122 0.173475 5 C s 6 -0.166631 1 C s
Vector 27 Occ=2.000000D+00 E=-7.386890D-01
MO Center= 4.2D-01, 2.3D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.246679 6 C s 35 0.177911 2 C s
93 0.162751 4 C s
Vector 28 Occ=2.000000D+00 E=-6.710156D-01
MO Center= 1.7D-01, 1.5D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.289530 7 C s 6 0.219524 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325001D-01
MO Center= 2.9D-01, -5.0D-01, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207782 13 N s 307 -0.163727 14 N s
188 -0.152854 7 C s
Vector 30 Occ=2.000000D+00 E=-6.116464D-01
MO Center= -2.0D-01, -4.2D-01, -4.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.313692 3 C s 122 -0.267835 5 C s
Vector 31 Occ=2.000000D+00 E=-5.762470D-01
MO Center= 1.1D-01, 9.0D-01, -9.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279949 7 C s 6 0.216101 1 C s
278 0.150913 13 N s
Vector 32 Occ=2.000000D+00 E=-4.993565D-01
MO Center= 1.1D-01, 9.7D-01, -8.1D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.211830 14 N s 249 0.203247 12 N s
485 0.174128 20 O s 151 0.173618 6 C s
481 0.171378 20 O s 340 -0.167735 15 O s
336 -0.165401 15 O s 35 -0.157898 2 C s
369 -0.154816 16 O s 456 0.150312 19 O s
Vector 33 Occ=2.000000D+00 E=-4.889146D-01
MO Center= -6.0D-02, -3.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.202222 13 N s 369 -0.168689 16 O s
398 0.167670 17 O s 93 0.165540 4 C s
423 0.161999 18 O s 427 0.160770 18 O s
394 0.158613 17 O s 456 -0.152423 19 O s
365 -0.152382 16 O s 16 -0.151825 1 C py
Vector 34 Occ=2.000000D+00 E=-4.654157D-01
MO Center= 2.1D-01, -1.1D+00, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.253184 7 C s 16 -0.175785 1 C py
398 0.168448 17 O s 427 0.165353 18 O s
280 0.159603 13 N py 394 0.158170 17 O s
423 0.152049 18 O s
Vector 35 Occ=2.000000D+00 E=-4.464310D-01
MO Center= -2.7D-01, -2.9D-01, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.131425 13 N pz 513 -0.121734 21 O pz
Vector 36 Occ=2.000000D+00 E=-4.412395D-01
MO Center= -2.0D-01, 1.7D-01, 1.1D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.238721 7 C s 252 -0.190952 12 N pz
310 -0.154856 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.363206D-01
MO Center= -5.5D-01, -5.6D-01, 2.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.200849 13 N pz 252 -0.179515 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.330469D-01
MO Center= 2.0D+00, 3.5D-01, 4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.269590 14 N pz 314 0.171314 14 N pz
306 0.170875 14 N pz 484 0.152070 20 O pz
Vector 39 Occ=2.000000D+00 E=-4.296400D-01
MO Center= -5.0D-01, 9.3D-01, -1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.155930 12 N pz
Vector 40 Occ=2.000000D+00 E=-4.234489D-01
MO Center= 4.7D-01, -1.4D+00, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.209290 17 O s 394 0.183995 17 O s
287 0.162694 13 N px
Vector 41 Occ=2.000000D+00 E=-4.202734D-01
MO Center= -8.2D-01, -4.1D-02, -9.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.304100 7 C s 340 0.213655 15 O s
336 0.178233 15 O s 16 0.177819 1 C py
101 0.168081 4 C s 250 0.153446 12 N px
Vector 42 Occ=2.000000D+00 E=-4.074424D-01
MO Center= 9.6D-01, -9.4D-01, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 -0.168727 18 O s 279 -0.168088 13 N px
456 -0.152562 19 O s
Vector 43 Occ=2.000000D+00 E=-3.929246D-01
MO Center= -1.2D+00, 7.3D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.181870 12 N py 367 0.165860 16 O py
369 0.164137 16 O s
Vector 44 Occ=2.000000D+00 E=-3.832631D-01
MO Center= 9.0D-01, 2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.147605 5 C py
Vector 45 Occ=2.000000D+00 E=-3.600043D-01
MO Center= -1.0D+00, -4.5D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.218864 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.363351D-01
MO Center= 3.0D-01, 1.8D+00, -8.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -0.186578 9 H s 183 -0.184063 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.281098D-01
MO Center= 1.5D-02, 6.1D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.171562 7 C pz
Vector 48 Occ=2.000000D+00 E=-3.111095D-01
MO Center= -2.1D-02, 9.6D-01, -4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.195622 7 C px 512 0.157838 21 O py
Vector 49 Occ=2.000000D+00 E=-2.917056D-01
MO Center= 3.2D-01, 1.3D+00, -7.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.164201 10 H s 153 -0.155255 6 C py
Vector 50 Occ=2.000000D+00 E=-2.613899D-01
MO Center= -1.2D+00, -5.0D-01, -7.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.271543 21 O py 516 0.231489 21 O py
508 0.185925 21 O py 514 -0.180732 21 O s
66 -0.153051 3 C py
Vector 51 Occ=2.000000D+00 E=-2.520209D-01
MO Center= 6.3D-01, 2.2D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.197092 6 C pz 125 -0.187234 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.201664D-01
MO Center= 1.8D-01, 4.5D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.208350 12 N s 453 0.172851 19 O px
366 -0.166544 16 O px 315 0.162807 14 N s
457 0.161056 19 O px 370 -0.155280 16 O px
Vector 53 Occ=2.000000D+00 E=-2.093578D-01
MO Center= -8.3D-01, -1.4D+00, -2.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.187272 12 N s 397 0.185368 17 O pz
401 0.167463 17 O pz 188 -0.166868 7 C s
426 -0.162826 18 O pz
Vector 54 Occ=2.000000D+00 E=-2.081627D-01
MO Center= -2.2D-01, -1.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.200839 16 O pz 372 -0.185561 16 O pz
339 0.184850 15 O pz 343 0.170310 15 O pz
286 0.160708 13 N s 396 -0.157899 17 O py
Vector 55 Occ=2.000000D+00 E=-2.050778D-01
MO Center= 9.6D-01, -1.5D+00, 4.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.213976 18 O pz 430 -0.192681 18 O pz
397 0.185902 17 O pz 455 0.176391 19 O pz
401 0.171524 17 O pz 484 -0.170117 20 O pz
459 0.162362 19 O pz 396 0.155079 17 O py
488 -0.154179 20 O pz
Vector 56 Occ=2.000000D+00 E=-2.044203D-01
MO Center= 1.4D+00, 3.3D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.247346 20 O pz 488 0.227325 20 O pz
455 -0.212786 19 O pz 459 -0.195603 19 O pz
480 0.166318 20 O pz
Vector 57 Occ=2.000000D+00 E=-2.011325D-01
MO Center= -4.4D-01, 1.0D+00, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.183922 6 C px 15 0.176823 1 C px
44 -0.165515 2 C px 482 0.165224 20 O px
338 -0.154404 15 O py 486 0.151988 20 O px
342 -0.150427 15 O py
Vector 58 Occ=2.000000D+00 E=-1.910750D-01
MO Center= -5.1D-01, -5.7D-01, -3.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.164968 2 C pz 42 -0.158558 2 C pz
Vector 59 Occ=2.000000D+00 E=-1.850314D-01
MO Center= 2.8D-01, -7.7D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.190251 17 O py 400 -0.183976 17 O py
287 0.163402 13 N px 366 0.158291 16 O px
483 0.156522 20 O py 370 0.155257 16 O px
Vector 60 Occ=2.000000D+00 E=-1.842746D-01
MO Center= -6.5D-02, -8.8D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.187997 18 O py 429 -0.183270 18 O py
132 -0.173285 5 C py 103 0.161389 4 C py
161 0.151935 6 C py
Vector 61 Occ=2.000000D+00 E=-1.742605D-01
MO Center= 5.7D-01, 3.2D-01, -1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.230761 21 O px 515 0.222292 21 O px
453 0.203596 19 O px 457 0.199591 19 O px
483 -0.188716 20 O py 487 -0.169613 20 O py
460 -0.156678 19 O s 507 0.156480 21 O px
131 0.151775 5 C px
Vector 62 Occ=2.000000D+00 E=-1.698048D-01
MO Center= -1.7D+00, 8.0D-01, -5.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.229433 16 O px 338 -0.229233 15 O py
370 -0.226070 16 O px 342 -0.205308 15 O py
511 0.201884 21 O px 515 0.195383 21 O px
334 -0.156810 15 O py 362 -0.155096 16 O px
Vector 63 Occ=2.000000D+00 E=-1.091472D-01
MO Center= 1.1D-01, 4.9D-02, 7.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.215210 6 C pz 154 -0.213908 6 C pz
42 0.202669 2 C pz 38 0.188848 2 C pz
100 0.176489 4 C pz 96 0.171993 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.899414D-02
MO Center= -6.6D-01, -7.5D-03, -3.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.270535 7 C s 13 0.234041 1 C pz
256 -0.226049 12 N pz 101 0.212464 4 C s
252 -0.199006 12 N pz 9 0.195579 1 C pz
257 -0.189173 12 N s 44 -0.185959 2 C px
285 0.176188 13 N pz 227 -0.175901 10 H s
Vector 65 Occ=0.000000D+00 E= 3.238700D-02
MO Center= 1.3D+00, -8.7D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.282453 14 N pz 547 -0.254380 23 H s
310 0.245030 14 N pz 188 0.235274 7 C s
459 -0.201084 19 O pz 217 -0.195861 9 H s
285 0.195693 13 N pz 488 -0.184968 20 O pz
455 -0.178580 19 O pz 281 0.173186 13 N pz
Vector 66 Occ=0.000000D+00 E= 8.420893D-02
MO Center= -3.2D-01, 1.7D-01, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.173258 2 C px 188 -1.069397 7 C s
227 0.908995 10 H s 537 0.905374 22 H s
75 0.805691 3 C pz 15 -0.791446 1 C px
160 0.791081 6 C px 257 0.696286 12 N s
104 -0.575764 4 C pz 344 -0.524797 15 O s
Vector 67 Occ=0.000000D+00 E= 9.677763D-02
MO Center= 5.7D-01, 2.6D+00, -5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.961996 7 C s 101 -3.532175 4 C s
45 -2.799170 2 C py 14 -2.656213 1 C s
44 -2.606770 2 C px 43 2.598258 2 C s
207 -2.325144 8 H s 74 -2.134179 3 C py
16 -1.933977 1 C py 217 -1.479195 9 H s
Vector 68 Occ=0.000000D+00 E= 1.130752D-01
MO Center= -4.0D-01, 9.4D-01, -1.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.408724 7 C s 101 9.299360 4 C s
14 7.259505 1 C s 16 5.557106 1 C py
102 -4.269846 4 C px 72 3.918214 3 C s
74 3.727183 3 C py 190 3.374871 7 C py
73 -3.262473 3 C px 45 3.089606 2 C py
Vector 69 Occ=0.000000D+00 E= 1.148388D-01
MO Center= -2.5D-01, 7.5D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.940740 3 C pz 217 2.862622 9 H s
547 2.700659 23 H s 188 -2.245837 7 C s
237 2.073133 11 H s 227 -1.700814 10 H s
207 -1.694284 8 H s 74 1.675129 3 C py
191 -1.499904 7 C pz 537 -1.480916 22 H s
Vector 70 Occ=0.000000D+00 E= 1.253199D-01
MO Center= 8.2D-01, 1.9D-01, 7.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -4.980093 11 H s 131 3.406430 5 C px
547 3.197354 23 H s 286 3.187129 13 N s
227 2.807925 10 H s 132 -2.746736 5 C py
207 -2.555482 8 H s 73 2.552269 3 C px
103 2.496015 4 C py 315 2.255094 14 N s
Vector 71 Occ=0.000000D+00 E= 1.331922D-01
MO Center= -1.1D+00, 5.9D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -3.623041 23 H s 75 2.916166 3 C pz
217 2.871554 9 H s 227 -2.154997 10 H s
537 1.966099 22 H s 104 -1.793404 4 C pz
73 -1.495463 3 C px 207 -1.490479 8 H s
188 1.443800 7 C s 160 1.409869 6 C px
Vector 72 Occ=0.000000D+00 E= 1.392491D-01
MO Center= 4.7D-01, 2.0D+00, -5.8D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -8.115155 10 H s 237 -5.140390 11 H s
189 -4.337947 7 C px 131 3.351917 5 C px
207 3.252253 8 H s 132 -2.697512 5 C py
217 2.551211 9 H s 16 -2.489615 1 C py
161 2.238106 6 C py 159 1.914566 6 C s
Vector 73 Occ=0.000000D+00 E= 1.418666D-01
MO Center= 2.3D-01, 7.4D-01, 4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.400636 9 H s 207 3.274305 8 H s
191 2.072365 7 C pz 17 -1.492800 1 C pz
547 1.053746 23 H s 160 -1.007729 6 C px
315 0.893661 14 N s 286 0.884247 13 N s
162 0.829364 6 C pz 44 -0.786431 2 C px
Vector 74 Occ=0.000000D+00 E= 1.511859D-01
MO Center= -4.5D-01, 1.1D+00, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.995774 7 C s 257 8.954699 12 N s
44 8.840795 2 C px 101 6.334196 4 C s
43 -6.092170 2 C s 16 5.938786 1 C py
315 5.464384 14 N s 14 5.233942 1 C s
190 4.363996 7 C py 74 4.329718 3 C py
Vector 75 Occ=0.000000D+00 E= 1.674909D-01
MO Center= 4.7D-01, -1.4D+00, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.573053 13 N s 103 10.071808 4 C py
188 -4.995084 7 C s 45 4.543183 2 C py
237 3.540054 11 H s 161 3.362024 6 C py
72 -2.834958 3 C s 315 2.829206 14 N s
43 -2.430199 2 C s 344 -2.372236 15 O s
Vector 76 Occ=0.000000D+00 E= 1.788762D-01
MO Center= 7.3D-01, 7.1D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.159220 6 C px 315 -8.582297 14 N s
44 7.647326 2 C px 257 5.749903 12 N s
227 4.504078 10 H s 188 -4.205547 7 C s
46 3.549359 2 C pz 161 3.108313 6 C py
101 3.028557 4 C s 14 2.963587 1 C s
Vector 77 Occ=0.000000D+00 E= 1.808744D-01
MO Center= 5.1D-01, -6.2D-03, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.832815 12 N s 188 8.552153 7 C s
44 8.190803 2 C px 160 7.658166 6 C px
101 -6.401700 4 C s 15 -5.968804 1 C px
16 -5.515292 1 C py 102 5.436759 4 C px
14 -4.720563 1 C s 227 4.208713 10 H s
Vector 78 Occ=0.000000D+00 E= 1.862445D-01
MO Center= -1.7D-01, 6.6D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.763520 7 C s 101 -9.002613 4 C s
16 -8.034436 1 C py 14 -7.574145 1 C s
44 -5.362183 2 C px 74 -5.060177 3 C py
190 -4.964819 7 C py 45 -4.600309 2 C py
43 3.670187 2 C s 102 2.113503 4 C px
Vector 79 Occ=0.000000D+00 E= 1.925449D-01
MO Center= 1.9D-01, 5.0D-02, -9.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.266664 7 C s 101 19.200962 4 C s
14 16.365693 1 C s 16 15.171680 1 C py
190 10.744061 7 C py 45 10.578793 2 C py
74 9.630200 3 C py 102 -6.596397 4 C px
72 6.298994 3 C s 43 -6.199392 2 C s
Vector 80 Occ=0.000000D+00 E= 2.001907D-01
MO Center= -2.9D-01, 1.0D+00, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.607704 7 C s 101 -11.133344 4 C s
14 -8.454203 1 C s 16 -6.094302 1 C py
74 -5.571034 3 C py 286 5.220243 13 N s
72 -5.081455 3 C s 45 -4.559370 2 C py
130 -4.276229 5 C s 102 4.225608 4 C px
Vector 81 Occ=0.000000D+00 E= 2.030264D-01
MO Center= -2.6D-01, 1.1D+00, -7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.823265 7 C s 101 -6.545405 4 C s
14 -5.686951 1 C s 46 5.010648 2 C pz
207 4.754718 8 H s 17 -4.379906 1 C pz
16 -4.115945 1 C py 191 4.005334 7 C pz
72 -3.966203 3 C s 73 3.785311 3 C px
Vector 82 Occ=0.000000D+00 E= 2.146394D-01
MO Center= -1.5D-02, 1.9D+00, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.266508 7 C s 101 -6.587726 4 C s
286 6.107317 13 N s 74 -6.066598 3 C py
43 5.972173 2 C s 16 -4.672959 1 C py
102 4.630433 4 C px 217 -4.250858 9 H s
14 -4.083145 1 C s 103 3.842019 4 C py
Vector 83 Occ=0.000000D+00 E= 2.218114D-01
MO Center= -5.6D-01, -4.6D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.631686 7 C s 101 -8.467255 4 C s
14 -7.005517 1 C s 102 6.885076 4 C px
160 6.517313 6 C px 131 -6.103382 5 C px
257 5.654539 12 N s 315 -5.630045 14 N s
547 5.456269 23 H s 72 -5.021501 3 C s
Vector 84 Occ=0.000000D+00 E= 2.236048D-01
MO Center= -4.3D-01, -1.8D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.046465 12 N s 73 5.501603 3 C px
547 4.273312 23 H s 44 -3.674339 2 C px
315 3.184504 14 N s 286 -3.126455 13 N s
132 2.882892 5 C py 103 -2.719355 4 C py
344 2.599534 15 O s 45 2.598964 2 C py
Vector 85 Occ=0.000000D+00 E= 2.240162D-01
MO Center= 5.6D-02, 1.0D+00, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.763138 7 C s 44 7.439025 2 C px
257 6.514549 12 N s 101 5.665883 4 C s
73 -4.570232 3 C px 217 4.483808 9 H s
344 -4.432215 15 O s 16 4.358053 1 C py
14 4.209932 1 C s 315 -3.925690 14 N s
Vector 86 Occ=0.000000D+00 E= 2.283016D-01
MO Center= -1.6D-01, 4.5D-01, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.829721 7 C s 101 14.708890 4 C s
14 11.825776 1 C s 16 9.107584 1 C py
74 7.370652 3 C py 190 7.181071 7 C py
73 -6.417198 3 C px 45 5.840804 2 C py
75 -5.683194 3 C pz 315 -5.176811 14 N s
Vector 87 Occ=0.000000D+00 E= 2.348049D-01
MO Center= -2.7D-01, -5.4D-01, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.713320 7 C s 75 -7.057875 3 C pz
131 4.678704 5 C px 547 4.558630 23 H s
17 -4.046507 1 C pz 46 4.006188 2 C pz
101 3.910130 4 C s 14 3.591173 1 C s
257 3.589706 12 N s 237 -3.401015 11 H s
Vector 88 Occ=0.000000D+00 E= 2.404328D-01
MO Center= 1.2D-01, 3.7D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.971943 7 C s 15 -7.866129 1 C px
227 7.669679 10 H s 101 -7.640313 4 C s
14 -7.602747 1 C s 190 -6.096113 7 C py
74 -6.042405 3 C py 16 -6.006057 1 C py
189 5.334959 7 C px 237 5.154360 11 H s
Vector 89 Occ=0.000000D+00 E= 2.436563D-01
MO Center= 4.5D-01, -4.6D-01, 2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.472580 7 C s 286 11.901005 13 N s
103 9.223753 4 C py 257 -6.235109 12 N s
132 -5.456637 5 C py 161 5.163694 6 C py
402 -5.052639 17 O s 45 4.377989 2 C py
237 -4.114328 11 H s 227 4.107204 10 H s
Vector 90 Occ=0.000000D+00 E= 2.446417D-01
MO Center= 8.5D-01, -5.3D-02, -8.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.433132 7 C s 131 4.874353 5 C px
237 -4.377416 11 H s 101 4.302643 4 C s
14 4.262910 1 C s 16 4.023239 1 C py
344 -3.867428 15 O s 373 3.731435 16 O s
191 -3.727193 7 C pz 217 3.501722 9 H s
Vector 91 Occ=0.000000D+00 E= 2.497864D-01
MO Center= 9.5D-02, -1.9D-01, -3.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.909854 7 C s 45 -12.094224 2 C py
286 -11.559858 13 N s 315 11.346177 14 N s
103 -8.585427 4 C py 160 -6.826924 6 C px
431 5.398155 18 O s 75 -5.028743 3 C pz
14 -4.895623 1 C s 15 4.887597 1 C px
Vector 92 Occ=0.000000D+00 E= 2.556009D-01
MO Center= 3.4D-01, 1.2D+00, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.945987 7 C s 16 -17.536939 1 C py
101 -13.897311 4 C s 14 -10.838847 1 C s
43 10.045377 2 C s 74 -9.085927 3 C py
44 -8.738260 2 C px 227 -7.847744 10 H s
315 -7.247615 14 N s 189 -6.019203 7 C px
Vector 93 Occ=0.000000D+00 E= 2.563775D-01
MO Center= -4.8D-02, 5.8D-01, -7.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.782387 7 C s 16 -11.444741 1 C py
101 -11.392694 4 C s 14 -8.536793 1 C s
75 7.800806 3 C pz 46 -7.367425 2 C pz
44 -6.318362 2 C px 43 5.880616 2 C s
45 -5.489368 2 C py 102 5.340528 4 C px
Vector 94 Occ=0.000000D+00 E= 2.655984D-01
MO Center= 3.3D-01, 6.2D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.049968 14 N s 373 6.398895 16 O s
257 -5.860253 12 N s 259 -5.488826 12 N py
160 -4.860772 6 C px 133 4.545709 5 C pz
286 4.335521 13 N s 489 -4.299726 20 O s
132 -4.221490 5 C py 162 -3.985729 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.735438D-01
MO Center= 7.7D-01, 3.9D-01, 8.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.391322 7 C s 315 -12.362104 14 N s
160 11.986954 6 C px 15 -9.001931 1 C px
131 -7.790940 5 C px 101 -7.420659 4 C s
257 -7.278774 12 N s 16 -7.047362 1 C py
43 7.017552 2 C s 102 6.980361 4 C px
Vector 96 Occ=0.000000D+00 E= 2.778801D-01
MO Center= -6.9D-02, 6.9D-01, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.043987 2 C px 15 7.864110 1 C px
315 -6.483255 14 N s 45 -5.618476 2 C py
257 -5.327026 12 N s 259 5.255602 12 N py
102 -5.152789 4 C px 72 5.086169 3 C s
460 5.065972 19 O s 344 4.837317 15 O s
Vector 97 Occ=0.000000D+00 E= 2.841140D-01
MO Center= 6.6D-01, 2.0D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 7.349720 13 N px 431 6.299616 18 O s
17 6.223745 1 C pz 402 -5.617716 17 O s
460 4.496265 19 O s 315 -4.400385 14 N s
162 -4.315694 6 C pz 257 -4.215194 12 N s
46 -4.178244 2 C pz 74 -3.963589 3 C py
Vector 98 Occ=0.000000D+00 E= 2.888505D-01
MO Center= 1.9D-02, -4.7D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.613717 7 C s 16 -15.677593 1 C py
74 -14.370413 3 C py 101 -12.584940 4 C s
286 9.288003 13 N s 103 9.204373 4 C py
14 -7.661141 1 C s 43 7.469432 2 C s
161 6.873484 6 C py 402 -6.214139 17 O s
Vector 99 Occ=0.000000D+00 E= 2.909955D-01
MO Center= 1.8D-01, 8.4D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 16.868612 12 N s 315 14.682969 14 N s
160 -10.938137 6 C px 188 -9.606860 7 C s
43 -8.804523 2 C s 17 7.405960 1 C pz
16 7.004423 1 C py 131 6.528072 5 C px
102 -6.484190 4 C px 162 -6.460921 6 C pz
Vector 100 Occ=0.000000D+00 E= 2.942767D-01
MO Center= -7.9D-02, 4.6D-02, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.507588 13 N s 103 9.121729 4 C py
74 -6.788364 3 C py 188 6.615697 7 C s
161 5.585506 6 C py 16 -4.958826 1 C py
73 4.911934 3 C px 44 -4.731460 2 C px
101 -4.562510 4 C s 132 -4.532994 5 C py
Vector 101 Occ=0.000000D+00 E= 2.996274D-01
MO Center= -1.2D-01, 8.6D-02, -3.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.019505 7 C s 16 -21.423195 1 C py
101 -18.846440 4 C s 74 -16.057580 3 C py
44 -15.976698 2 C px 14 -13.480432 1 C s
257 -13.214986 12 N s 161 12.735792 6 C py
43 12.221460 2 C s 103 8.871048 4 C py
Vector 102 Occ=0.000000D+00 E= 3.023011D-01
MO Center= -6.6D-02, 3.6D-01, -2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.990468 7 C s 14 19.689881 1 C s
101 18.243507 4 C s 286 -16.241161 13 N s
45 14.072348 2 C py 190 11.878521 7 C py
44 10.691045 2 C px 102 -9.095039 4 C px
16 8.733056 1 C py 431 8.479587 18 O s
Vector 103 Occ=0.000000D+00 E= 3.049985D-01
MO Center= 1.2D-01, 6.9D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.573511 7 C s 101 12.331226 4 C s
14 10.537894 1 C s 16 10.017106 1 C py
17 7.699448 1 C pz 74 7.412575 3 C py
162 -6.552081 6 C pz 190 5.381630 7 C py
44 5.362785 2 C px 45 5.176990 2 C py
Vector 104 Occ=0.000000D+00 E= 3.118521D-01
MO Center= -1.8D-01, 7.3D-01, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 27.592363 12 N s 160 23.366731 6 C px
44 23.333945 2 C px 315 -20.632412 14 N s
45 -14.608803 2 C py 15 -13.971903 1 C px
188 13.274002 7 C s 102 10.570963 4 C px
373 -9.481166 16 O s 161 8.011065 6 C py
Vector 105 Occ=0.000000D+00 E= 3.211241D-01
MO Center= 5.0D-01, 1.1D-01, 9.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.343790 7 C s 161 18.774635 6 C py
132 -15.760206 5 C py 317 -13.551458 14 N py
287 -13.418828 13 N px 103 11.213156 4 C py
15 11.096113 1 C px 101 10.244508 4 C s
431 -10.159671 18 O s 460 10.097930 19 O s
Vector 106 Occ=0.000000D+00 E= 3.255960D-01
MO Center= -6.5D-02, -6.0D-01, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.915987 7 C s 101 -26.532197 4 C s
16 -23.886575 1 C py 103 -19.189803 4 C py
14 -18.959095 1 C s 286 -18.184905 13 N s
45 -17.758940 2 C py 190 -13.328252 7 C py
43 10.278894 2 C s 257 9.494663 12 N s
Vector 107 Occ=0.000000D+00 E= 3.289705D-01
MO Center= -8.9D-02, 3.3D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.038344 14 N s 160 -11.213376 6 C px
74 9.615380 3 C py 259 8.804991 12 N py
103 -8.553146 4 C py 17 8.453569 1 C pz
286 -8.304997 13 N s 15 7.986037 1 C px
46 -7.851222 2 C pz 373 -7.315608 16 O s
Vector 108 Occ=0.000000D+00 E= 3.318704D-01
MO Center= 6.6D-01, -2.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.818773 7 C s 16 -14.022112 1 C py
286 -13.102446 13 N s 44 -12.765111 2 C px
103 -12.107705 4 C py 101 -11.725329 4 C s
160 -10.044013 6 C px 14 -9.173914 1 C s
257 -8.230684 12 N s 315 8.227381 14 N s
Vector 109 Occ=0.000000D+00 E= 3.355444D-01
MO Center= -1.0D-01, 5.6D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.797994 7 C s 257 -9.736283 12 N s
45 7.742429 2 C py 101 7.561716 4 C s
14 6.679612 1 C s 16 5.881190 1 C py
162 4.555613 6 C pz 315 -4.370804 14 N s
17 -4.059982 1 C pz 72 3.681919 3 C s
Vector 110 Occ=0.000000D+00 E= 3.402241D-01
MO Center= 1.5D-02, 3.6D-02, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.290560 7 C s 16 9.052895 1 C py
257 7.835477 12 N s 44 7.427285 2 C px
43 -6.127652 2 C s 101 5.381157 4 C s
286 4.528511 13 N s 132 3.964181 5 C py
14 3.752519 1 C s 161 -3.695736 6 C py
Vector 111 Occ=0.000000D+00 E= 3.492799D-01
MO Center= 4.9D-03, 6.0D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.182850 12 N s 315 10.890815 14 N s
188 -8.331227 7 C s 43 -7.272081 2 C s
286 5.489220 13 N s 16 5.482947 1 C py
159 -4.450338 6 C s 44 3.938718 2 C px
160 -3.739047 6 C px 103 3.698520 4 C py
Vector 112 Occ=0.000000D+00 E= 3.550913D-01
MO Center= 1.6D-01, 4.5D-02, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.920188 12 N s 286 9.715033 13 N s
44 7.102037 2 C px 17 6.523863 1 C pz
315 5.457045 14 N s 162 -5.036763 6 C pz
46 -4.872117 2 C pz 43 -4.319541 2 C s
460 -3.656427 19 O s 159 -3.461425 6 C s
Vector 113 Occ=0.000000D+00 E= 3.586341D-01
MO Center= 3.8D-02, -4.8D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.278834 12 N s 188 10.027386 7 C s
44 9.858851 2 C px 101 -8.371659 4 C s
15 -7.412675 1 C px 286 6.856540 13 N s
16 -6.681567 1 C py 45 -6.425604 2 C py
160 6.234378 6 C px 14 -6.103204 1 C s
Vector 114 Occ=0.000000D+00 E= 3.648172D-01
MO Center= 3.6D-01, 3.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.977326 7 C s 16 13.919020 1 C py
101 13.275442 4 C s 14 9.458754 1 C s
74 9.437738 3 C py 43 -7.937502 2 C s
15 5.231913 1 C px 102 -5.089668 4 C px
45 5.039490 2 C py 160 -4.793229 6 C px
Vector 115 Occ=0.000000D+00 E= 3.717410D-01
MO Center= -2.6D-01, -2.9D-02, -5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.526152 7 C s 44 11.015663 2 C px
16 7.725886 1 C py 160 6.739739 6 C px
101 6.672794 4 C s 14 6.433216 1 C s
257 6.219527 12 N s 315 -4.886079 14 N s
15 -4.638723 1 C px 258 -4.315781 12 N px
Vector 116 Occ=0.000000D+00 E= 3.757397D-01
MO Center= 2.0D-01, -5.0D-01, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.691925 13 N s 131 5.741865 5 C px
132 4.964212 5 C py 317 3.964331 14 N py
160 -3.690369 6 C px 287 3.571844 13 N px
17 -3.337254 1 C pz 257 3.231664 12 N s
188 3.223163 7 C s 402 -3.139994 17 O s
Vector 117 Occ=0.000000D+00 E= 3.801300D-01
MO Center= 2.0D-01, 3.8D-02, 5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.605336 13 N s 315 6.377236 14 N s
132 -6.170555 5 C py 44 5.430808 2 C px
45 -5.271982 2 C py 15 -5.019785 1 C px
75 -4.465710 3 C pz 103 4.229374 4 C py
431 -4.212152 18 O s 259 3.825714 12 N py
Vector 118 Occ=0.000000D+00 E= 3.843970D-01
MO Center= -3.3D-01, -1.3D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -6.587630 14 N s 188 -6.240697 7 C s
74 -6.107852 3 C py 15 5.215251 1 C px
45 4.749622 2 C py 287 4.687557 13 N px
257 4.645142 12 N s 489 3.366274 20 O s
402 -3.258710 17 O s 132 3.243703 5 C py
Vector 119 Occ=0.000000D+00 E= 3.901476D-01
MO Center= 4.2D-01, 2.7D-02, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 46.170201 7 C s 101 -24.698788 4 C s
14 -20.473062 1 C s 16 -17.672317 1 C py
45 -12.066434 2 C py 74 -11.132709 3 C py
190 -11.039870 7 C py 44 -8.783905 2 C px
72 -8.108067 3 C s 130 -6.976971 5 C s
Vector 120 Occ=0.000000D+00 E= 3.914184D-01
MO Center= -6.7D-01, -7.0D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.084205 7 C s 101 -18.447658 4 C s
257 14.152867 12 N s 14 -13.892557 1 C s
16 -12.362929 1 C py 74 -10.650352 3 C py
72 -10.126924 3 C s 286 9.560862 13 N s
102 8.307013 4 C px 103 7.656725 4 C py
Vector 121 Occ=0.000000D+00 E= 4.057134D-01
MO Center= -4.3D-01, -3.6D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.541181 7 C s 101 12.079199 4 C s
15 9.805214 1 C px 14 8.794569 1 C s
16 8.674199 1 C py 72 8.244914 3 C s
46 -6.176124 2 C pz 132 -5.994632 5 C py
130 5.624882 5 C s 259 5.406858 12 N py
Vector 122 Occ=0.000000D+00 E= 4.066886D-01
MO Center= -3.7D-01, -3.7D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.094264 4 C py 74 -11.898958 3 C py
259 -11.180854 12 N py 45 9.272158 2 C py
75 8.912365 3 C pz 15 -8.818116 1 C px
161 8.382950 6 C py 160 8.191321 6 C px
132 -8.171091 5 C py 373 6.511134 16 O s
Vector 123 Occ=0.000000D+00 E= 4.128202D-01
MO Center= -2.3D-01, -3.0D-01, 5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.527906 12 N s 287 8.591227 13 N px
16 -7.000788 1 C py 43 6.250280 2 C s
402 -5.396754 17 O s 431 5.381300 18 O s
74 -5.135819 3 C py 72 5.026934 3 C s
547 -4.917907 23 H s 102 -4.037997 4 C px
Vector 124 Occ=0.000000D+00 E= 4.156618D-01
MO Center= -6.6D-01, 1.8D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.088114 7 C s 15 7.005904 1 C px
103 6.895475 4 C py 101 6.641202 4 C s
45 6.637808 2 C py 132 -6.323556 5 C py
257 4.975221 12 N s 14 4.947450 1 C s
161 4.910925 6 C py 258 3.997604 12 N px
Vector 125 Occ=0.000000D+00 E= 4.190563D-01
MO Center= 6.0D-01, 3.6D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.907151 1 C py 14 7.444005 1 C s
15 7.138804 1 C px 188 -6.922715 7 C s
131 6.318526 5 C px 101 6.138544 4 C s
102 -5.798158 4 C px 75 -5.645836 3 C pz
74 5.471066 3 C py 317 -5.072073 14 N py
Vector 126 Occ=0.000000D+00 E= 4.237021D-01
MO Center= -2.2D-01, -2.4D-01, -9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -8.756803 4 C py 45 -7.748667 2 C py
259 7.671896 12 N py 74 7.637189 3 C py
317 7.386615 14 N py 132 7.240482 5 C py
287 6.648214 13 N px 102 -6.498368 4 C px
161 -6.163919 6 C py 131 5.782621 5 C px
Vector 127 Occ=0.000000D+00 E= 4.304324D-01
MO Center= 9.2D-01, 4.8D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.672286 7 C s 160 -15.280805 6 C px
131 13.743671 5 C px 15 11.606059 1 C px
102 -11.267066 4 C px 45 9.883566 2 C py
44 -8.849811 2 C px 14 8.228166 1 C s
101 7.605113 4 C s 287 5.724538 13 N px
Vector 128 Occ=0.000000D+00 E= 4.332641D-01
MO Center= 2.7D-01, -7.4D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.416623 7 C s 16 -16.651710 1 C py
101 -14.073240 4 C s 14 -11.145568 1 C s
45 -10.036715 2 C py 43 7.433256 2 C s
104 7.187098 4 C pz 103 -6.989339 4 C py
44 -6.898333 2 C px 102 6.458061 4 C px
Vector 129 Occ=0.000000D+00 E= 4.377863D-01
MO Center= -2.5D-01, -7.7D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.406247 7 C s 161 7.065346 6 C py
104 6.569424 4 C pz 132 -6.204151 5 C py
317 -5.890215 14 N py 44 5.887678 2 C px
289 -5.389155 13 N pz 103 5.133780 4 C py
160 4.650929 6 C px 45 4.623451 2 C py
Vector 130 Occ=0.000000D+00 E= 4.407480D-01
MO Center= -7.0D-01, -2.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.050732 2 C px 287 -7.402191 13 N px
73 -5.983566 3 C px 258 -5.688593 12 N px
431 -5.174469 18 O s 161 4.931561 6 C py
132 -4.901478 5 C py 102 4.526436 4 C px
131 -4.508308 5 C px 75 4.323972 3 C pz
Vector 131 Occ=0.000000D+00 E= 4.442286D-01
MO Center= 4.1D-01, 2.8D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.918119 1 C py 188 -14.436380 7 C s
101 13.402793 4 C s 161 -12.430265 6 C py
102 -11.561620 4 C px 43 -9.723919 2 C s
74 8.300545 3 C py 132 8.075369 5 C py
14 7.604003 1 C s 287 6.644981 13 N px
Vector 132 Occ=0.000000D+00 E= 4.492965D-01
MO Center= 6.3D-01, 2.6D-01, 6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.502432 1 C py 15 -8.063391 1 C px
44 7.583365 2 C px 161 7.244446 6 C py
132 -6.725751 5 C py 160 5.867900 6 C px
162 5.623608 6 C pz 318 -4.974891 14 N pz
101 -4.926844 4 C s 102 4.797340 4 C px
Vector 133 Occ=0.000000D+00 E= 4.524854D-01
MO Center= -9.2D-01, 2.5D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.729354 7 C s 45 -14.411927 2 C py
101 -11.664001 4 C s 14 -9.954004 1 C s
16 -8.599233 1 C py 259 8.412899 12 N py
103 -7.552045 4 C py 190 -6.876908 7 C py
44 -6.367972 2 C px 43 6.272852 2 C s
Vector 134 Occ=0.000000D+00 E= 4.557983D-01
MO Center= -4.1D-01, 7.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.629241 7 C s 74 7.946782 3 C py
44 6.676560 2 C px 162 -6.052110 6 C pz
161 -4.924712 6 C py 103 -4.755163 4 C py
101 4.692746 4 C s 16 4.613389 1 C py
260 -4.471936 12 N pz 132 4.334012 5 C py
Vector 135 Occ=0.000000D+00 E= 4.580961D-01
MO Center= -9.3D-02, 5.9D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 21.623753 1 C px 188 -12.981522 7 C s
160 -11.445884 6 C px 44 -10.027875 2 C px
16 9.778067 1 C py 317 -9.557651 14 N py
258 9.520603 12 N px 101 8.960670 4 C s
103 8.478356 4 C py 460 7.585488 19 O s
Vector 136 Occ=0.000000D+00 E= 4.671912D-01
MO Center= -5.4D-01, 1.9D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.170991 7 C s 16 23.199402 1 C py
101 22.298786 4 C s 14 15.471039 1 C s
44 14.059654 2 C px 73 -13.205108 3 C px
74 12.718167 3 C py 43 -11.773325 2 C s
131 -7.714985 5 C px 161 -7.452513 6 C py
Vector 137 Occ=0.000000D+00 E= 4.686232D-01
MO Center= 3.3D-01, -4.0D-01, 4.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.320877 7 C s 15 -13.881671 1 C px
74 -13.488282 3 C py 101 -12.504387 4 C s
160 12.371365 6 C px 16 -11.659846 1 C py
132 -10.872194 5 C py 103 9.635429 4 C py
43 9.568873 2 C s 102 8.715312 4 C px
Vector 138 Occ=0.000000D+00 E= 4.725876D-01
MO Center= -5.7D-01, 3.9D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.956990 7 C s 45 -11.039108 2 C py
14 -8.020973 1 C s 103 -7.460103 4 C py
101 -6.357916 4 C s 259 6.267745 12 N py
161 -5.885650 6 C py 316 -5.313334 14 N px
227 5.057399 10 H s 190 -4.916259 7 C py
Vector 139 Occ=0.000000D+00 E= 4.788248D-01
MO Center= 9.6D-01, 6.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -17.492095 14 N py 161 15.643058 6 C py
188 -15.524444 7 C s 132 -15.256688 5 C py
103 11.014884 4 C py 101 8.777201 4 C s
489 -7.540080 20 O s 460 7.444302 19 O s
160 6.664506 6 C px 131 -6.586224 5 C px
Vector 140 Occ=0.000000D+00 E= 4.811587D-01
MO Center= -5.9D-01, 5.9D-01, -8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -8.481645 1 C py 101 -6.881097 4 C s
188 6.781079 7 C s 286 6.660646 13 N s
287 6.653411 13 N px 160 -6.349178 6 C px
131 6.234360 5 C px 402 -6.102049 17 O s
316 5.697464 14 N px 39 5.683897 2 C s
Vector 141 Occ=0.000000D+00 E= 4.904787D-01
MO Center= -4.0D-02, -1.6D+00, -7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.893465 4 C py 288 -10.057117 13 N py
188 -9.603737 7 C s 16 8.149695 1 C py
431 -7.871966 18 O s 101 7.680890 4 C s
286 6.968044 13 N s 97 5.100169 4 C s
155 -5.060909 6 C s 257 4.500070 12 N s
Vector 142 Occ=0.000000D+00 E= 4.991812D-01
MO Center= 1.1D+00, 1.1D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 14.483201 14 N s 188 -14.321505 7 C s
45 11.400956 2 C py 103 11.291693 4 C py
160 -10.966293 6 C px 316 10.342611 14 N px
489 -9.517109 20 O s 16 9.459785 1 C py
101 8.329146 4 C s 15 7.684744 1 C px
Vector 143 Occ=0.000000D+00 E= 5.004655D-01
MO Center= -3.5D-01, 1.3D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -13.858939 3 C py 44 -10.926998 2 C px
16 -10.097496 1 C py 45 10.057567 2 C py
75 10.025252 3 C pz 103 8.697050 4 C py
46 -8.388276 2 C pz 161 7.847154 6 C py
73 7.330137 3 C px 101 -7.134144 4 C s
center of mass
--------------
x = 0.00800182 y = -0.05089238 z = 0.00799451
moments of inertia (a.u.)
------------------
3854.588374248630 -126.383550055038 -798.452277710753
-126.383550055038 3569.230150815582 147.339543230545
-798.452277710753 147.339543230545 6808.519107861106
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 0.023135 -0.227379 -0.227379 0.477892
1 0 1 0 0.949644 0.519425 0.519425 -0.089205
1 0 0 1 -0.311168 0.225757 0.225757 -0.762683
2 2 0 0 -108.381564 -882.176163 -882.176163 1655.970762
2 1 1 0 -0.797166 -36.006881 -36.006881 71.216597
2 1 0 1 -7.549391 -207.067018 -207.067018 406.584645
2 0 2 0 -104.644919 -969.974436 -969.974436 1835.303952
2 0 1 1 -0.416743 39.437394 39.437394 -79.291532
2 0 0 2 -71.885342 -119.002603 -119.002603 166.119864
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.358700 2.601448 -0.131983 -0.004156 -0.003848 0.000173
2 C -1.916169 1.363584 -0.516273 -0.002212 0.007304 0.004449
3 C -2.236118 -1.474980 -0.448259 0.030985 0.015727 -0.009434
4 C 0.127582 -2.774766 0.316891 -0.003452 -0.000786 0.005699
5 C 2.285332 -1.535160 0.812981 0.000868 0.001106 0.002048
6 C 2.457343 1.104009 0.581402 -0.009531 -0.000138 -0.000238
7 C 0.695038 5.377841 -0.542873 0.003035 -0.002452 0.007582
8 H 2.236183 5.674402 -1.869275 -0.004377 0.000297 -0.002679
9 H 1.190079 6.339231 1.199018 -0.001828 -0.000967 -0.001670
10 H -0.982887 6.229070 -1.314088 0.003236 -0.000101 -0.000311
11 H 3.939991 -2.565869 1.383754 -0.001822 0.001828 -0.001037
12 N -4.233233 2.662709 -0.853299 0.012904 -0.001571 -0.004188
13 N 0.092902 -5.473233 0.609016 -0.001625 -0.004833 -0.005508
14 N 4.918045 2.102224 1.082018 -0.001463 -0.001505 -0.000214
15 O -6.121021 1.365338 -1.306715 -0.002655 0.004017 0.001644
16 O -4.447312 4.967692 -0.596167 -0.004429 -0.002506 -0.001214
17 O 2.050578 -6.564241 1.213601 -0.002393 0.000177 0.001598
18 O -1.911526 -6.555650 0.291932 0.006199 0.002857 -0.000974
19 O 5.287083 4.393742 1.025998 0.001624 -0.004837 -0.000055
20 O 6.653480 0.632789 1.588301 0.002624 0.005066 0.000328
21 O -3.336711 -2.672225 -2.661877 -0.018545 -0.007037 0.003233
22 H -3.682778 -1.393551 -3.891297 0.001483 -0.003256 -0.001506
23 H -3.693503 -1.925823 0.993157 -0.004470 -0.004542 0.002275
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1048.25 |
----------------------------------------
| WALL | 0.29 | 1054.12 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -960.24141619 -8.0D-03 0.00993 0.00239 0.05459 0.21155 25552.1
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 1.38550 -0.00904
2 Stretch 1 6 1.41554 -0.00423
3 Stretch 1 7 1.49583 -0.00358
4 Stretch 2 3 1.51204 0.00147
5 Stretch 2 12 1.41698 -0.00459
6 Stretch 3 4 1.48377 -0.00234
7 Stretch 3 21 1.45353 0.00993
8 Stretch 3 23 1.11063 0.00564
9 Stretch 4 5 1.34276 -0.00315
10 Stretch 4 13 1.43643 0.00123
11 Stretch 5 6 1.40491 -0.00346
12 Stretch 5 11 1.07490 -0.00270
13 Stretch 6 14 1.42996 0.00208
14 Stretch 7 8 1.08738 -0.00151
15 Stretch 7 9 1.08494 -0.00231
16 Stretch 7 10 1.07604 -0.00259
17 Stretch 12 15 1.23566 -0.00040
18 Stretch 12 16 1.23253 -0.00221
19 Stretch 13 17 1.22837 -0.00168
20 Stretch 13 18 1.21710 -0.00661
21 Stretch 14 19 1.22860 -0.00451
22 Stretch 14 20 1.23280 -0.00117
23 Stretch 21 22 0.95637 -0.00156
24 Bend 1 2 3 124.29671 -0.00107
25 Bend 1 2 12 122.74745 -0.00130
26 Bend 1 6 5 121.93190 0.00227
27 Bend 1 6 14 123.85097 -0.00168
28 Bend 1 7 8 108.95476 0.00037
29 Bend 1 7 9 111.45670 0.00020
30 Bend 1 7 10 111.59937 0.00046
31 Bend 2 1 6 117.13836 0.00158
32 Bend 2 1 7 123.12179 -0.00038
33 Bend 2 3 4 111.87695 -0.00010
34 Bend 2 3 21 117.30259 0.00380
35 Bend 2 3 23 107.90869 0.00021
36 Bend 2 12 15 117.02954 0.00195
37 Bend 2 12 16 123.07734 0.00194
38 Bend 3 2 12 112.83491 0.00237
39 Bend 3 4 5 122.93896 -0.00200
40 Bend 3 4 13 118.64798 0.00102
41 Bend 3 21 22 108.45496 0.00255
42 Bend 4 3 21 110.83273 0.00023
43 Bend 4 3 23 107.36037 -0.00055
44 Bend 4 5 6 121.57910 -0.00069
45 Bend 4 5 11 119.98346 0.00065
46 Bend 4 13 17 118.97907 0.00077
47 Bend 4 13 18 117.65501 -0.00035
48 Bend 5 4 13 118.39015 0.00099
49 Bend 5 6 14 114.20829 -0.00059
50 Bend 6 1 7 119.68588 -0.00119
51 Bend 6 5 11 118.43428 0.00004
52 Bend 6 14 19 120.32274 -0.00044
53 Bend 6 14 20 119.05216 0.00367
54 Bend 8 7 9 107.43650 0.00098
55 Bend 8 7 10 108.27925 -0.00169
56 Bend 9 7 10 108.97607 -0.00035
57 Bend 15 12 16 119.79988 -0.00392
58 Bend 17 13 18 123.34663 -0.00042
59 Bend 19 14 20 120.62277 -0.00323
60 Bend 21 3 23 100.46376 -0.00440
61 Torsion 1 2 3 4 5.35021 0.00021
62 Torsion 1 2 3 21 -124.33390 -0.00364
63 Torsion 1 2 3 23 123.23310 -0.00039
64 Torsion 1 2 12 15 176.49446 0.00082
65 Torsion 1 2 12 16 -7.02970 -0.00001
66 Torsion 1 6 5 4 1.38885 0.00008
67 Torsion 1 6 5 11 -179.25786 -0.00001
68 Torsion 1 6 14 19 3.58302 -0.00033
69 Torsion 1 6 14 20 -176.96959 0.00003
70 Torsion 2 1 6 5 2.09425 -0.00003
71 Torsion 2 1 6 14 -179.05054 -0.00019
72 Torsion 2 1 7 8 -124.41257 0.00122
73 Torsion 2 1 7 9 117.20148 -0.00033
74 Torsion 2 1 7 10 -4.89754 -0.00035
75 Torsion 2 3 4 5 -1.65816 -0.00031
76 Torsion 2 3 4 13 176.57097 0.00018
77 Torsion 2 3 21 22 0.79496 0.00223
78 Torsion 3 2 1 6 -5.62583 0.00004
79 Torsion 3 2 1 7 171.68951 0.00037
80 Torsion 3 2 12 15 -7.34784 0.00096
81 Torsion 3 2 12 16 169.12800 0.00013
82 Torsion 3 4 5 6 -1.44059 0.00036
83 Torsion 3 4 5 11 179.21597 0.00046
84 Torsion 3 4 13 17 179.16561 0.00093
85 Torsion 3 4 13 18 -2.37812 0.00085
86 Torsion 4 3 2 12 -170.73793 0.00008
87 Torsion 4 3 21 22 -129.37697 -0.00140
88 Torsion 4 5 6 14 -177.56877 0.00024
89 Torsion 5 4 3 21 131.31456 0.00513
90 Torsion 5 4 3 23 -119.86824 -0.00017
91 Torsion 5 4 13 17 -2.52374 0.00135
92 Torsion 5 4 13 18 175.93253 0.00126
93 Torsion 5 6 1 7 -175.31771 -0.00037
94 Torsion 5 6 14 19 -177.48220 -0.00044
95 Torsion 5 6 14 20 1.96519 -0.00008
96 Torsion 6 1 2 12 170.08693 0.00033
97 Torsion 6 1 7 8 52.83735 0.00163
98 Torsion 6 1 7 9 -65.54860 0.00007
99 Torsion 6 1 7 10 172.35238 0.00005
100 Torsion 6 5 4 13 -179.67405 -0.00014
101 Torsion 7 1 2 12 -12.59773 0.00066
102 Torsion 7 1 6 14 3.53751 -0.00052
103 Torsion 11 5 4 13 0.98251 -0.00003
104 Torsion 11 5 6 14 1.78452 0.00014
105 Torsion 12 2 3 21 59.57796 -0.00377
106 Torsion 12 2 3 23 -52.85504 -0.00052
107 Torsion 13 4 3 21 -50.45631 0.00562
108 Torsion 13 4 3 23 58.36090 0.00032
109 Torsion 22 21 3 23 117.36158 0.00130
Restricting large step in mode 1 eval= 2.9D-02 step= 3.8D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.91366E-07
Largest S eigenvalue : 5.19717E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.91D-07 5.95D-07 8.38D-07 9.38D-07 2.08D-06 5.20D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 25355.8
Time prior to 1st pass: 25355.8
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685059
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2414745901 -2.23D+03 7.40D-04 2.58D-02 25716.0
d= 0,ls=0.0,diis 2 -960.2451607908 -3.69D-03 1.08D-04 1.02D-03 26076.3
d= 0,ls=0.0,diis 3 -960.2449336868 2.27D-04 7.97D-05 3.35D-03 26436.1
d= 0,ls=0.0,diis 4 -960.2452753475 -3.42D-04 1.83D-05 1.45D-04 26796.5
d= 0,ls=0.0,diis 5 -960.2452860819 -1.07D-05 9.75D-06 3.90D-05 27154.4
d= 0,ls=0.0,diis 6 -960.2452895964 -3.51D-06 3.27D-06 3.43D-06 27514.7
d= 0,ls=0.0,diis 7 -960.2452899528 -3.56D-07 9.13D-07 3.08D-07 27875.2
Total DFT energy = -960.245289952766
One electron energy = -3854.611716215625
Coulomb energy = 1744.450282089645
Exchange-Corr. energy = -120.217732379027
Nuclear repulsion energy = 1270.133876552241
Numeric. integr. density = 126.000030170967
Total iterative time = 2519.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011304D+01
MO Center= 3.6D-01, 2.8D+00, -3.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565125 7 C s 176 -0.454859 7 C s
Vector 18 Occ=2.000000D+00 E=-1.144126D+00
MO Center= 4.2D-03, -3.1D+00, 3.6D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.392382 13 N s 423 -0.269203 18 O s
394 -0.256140 17 O s 427 -0.150364 18 O s
Vector 19 Occ=2.000000D+00 E=-1.141852D+00
MO Center= -2.5D+00, 1.5D+00, -4.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.390969 12 N s 336 -0.262691 15 O s
365 -0.259772 16 O s 369 -0.153142 16 O s
Vector 20 Occ=2.000000D+00 E=-1.140080D+00
MO Center= 2.9D+00, 1.2D+00, 6.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.390598 14 N s 452 -0.263093 19 O s
481 -0.261191 20 O s 456 -0.150915 19 O s
Vector 21 Occ=2.000000D+00 E=-9.629656D-01
MO Center= -3.0D-01, -2.6D+00, 2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.331015 17 O s 423 -0.316751 18 O s
398 0.238633 17 O s 427 -0.225595 18 O s
279 0.189207 13 N px
Vector 22 Occ=2.000000D+00 E=-9.593353D-01
MO Center= -2.1D+00, 7.1D-01, -4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.322038 16 O s 336 -0.306508 15 O s
369 0.235186 16 O s 340 -0.224070 15 O s
251 0.168152 12 N py
Vector 23 Occ=2.000000D+00 E=-9.563701D-01
MO Center= 2.9D+00, 1.2D+00, 6.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356059 19 O s 481 -0.352064 20 O s
456 0.260846 19 O s 485 -0.257359 20 O s
309 0.196845 14 N py
Vector 24 Occ=2.000000D+00 E=-9.373669D-01
MO Center= -1.7D+00, -9.0D-01, -1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.463227 21 O s 514 0.316133 21 O s
64 0.160226 3 C s 506 -0.157372 21 O s
Vector 25 Occ=2.000000D+00 E=-8.117118D-01
MO Center= 3.3D-01, 2.3D-01, 6.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.243349 6 C s 6 -0.217514 1 C s
35 -0.189655 2 C s 122 -0.187511 5 C s
93 -0.178141 4 C s
Vector 26 Occ=2.000000D+00 E=-7.509278D-01
MO Center= -3.0D-01, -4.0D-01, 2.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.265364 4 C s 35 0.205914 2 C s
6 0.170684 1 C s 122 -0.167507 5 C s
Vector 27 Occ=2.000000D+00 E=-7.372077D-01
MO Center= 3.8D-01, 2.8D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.246593 6 C s 35 -0.187769 2 C s
93 -0.151239 4 C s
Vector 28 Occ=2.000000D+00 E=-6.703038D-01
MO Center= 1.6D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.290976 7 C s 6 -0.220082 1 C s
Vector 29 Occ=2.000000D+00 E=-6.311122D-01
MO Center= 3.7D-01, -5.0D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.208284 13 N s 307 0.169579 14 N s
122 -0.161081 5 C s 188 0.155813 7 C s
Vector 30 Occ=2.000000D+00 E=-6.103148D-01
MO Center= -3.0D-01, -4.2D-01, -6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.319761 3 C s 122 0.258718 5 C s
Vector 31 Occ=2.000000D+00 E=-5.748506D-01
MO Center= 1.1D-01, 9.0D-01, -9.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279077 7 C s 6 0.218789 1 C s
278 0.150779 13 N s
Vector 32 Occ=2.000000D+00 E=-4.994518D-01
MO Center= -1.1D-02, 9.7D-01, -3.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.207208 12 N s 307 0.206330 14 N s
340 0.171263 15 O s 485 -0.169516 20 O s
151 -0.169165 6 C s 336 0.169124 15 O s
481 -0.166776 20 O s 369 0.162462 16 O s
35 0.158087 2 C s
Vector 33 Occ=2.000000D+00 E=-4.892225D-01
MO Center= -2.5D-02, -2.7D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.196038 13 N s 369 0.169774 16 O s
93 -0.163765 4 C s 398 -0.160444 17 O s
456 0.158558 19 O s 423 -0.156294 18 O s
427 -0.155320 18 O s 365 0.154472 16 O s
394 -0.151796 17 O s
Vector 34 Occ=2.000000D+00 E=-4.653436D-01
MO Center= 2.4D-01, -1.2D+00, 2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.253276 7 C s 16 -0.179819 1 C py
398 0.174911 17 O s 427 0.171002 18 O s
394 0.164297 17 O s 280 0.161414 13 N py
423 0.157680 18 O s 278 -0.150906 13 N s
Vector 35 Occ=2.000000D+00 E=-4.460286D-01
MO Center= -3.1D-01, -2.4D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.130496 13 N pz 7 0.121589 1 C px
Vector 36 Occ=2.000000D+00 E=-4.417076D-01
MO Center= -6.7D-01, 6.5D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.245154 7 C s 252 0.230362 12 N pz
Vector 37 Occ=2.000000D+00 E=-4.362895D-01
MO Center= 7.5D-02, -5.2D-01, 1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.199974 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.326751D-01
MO Center= 1.7D+00, 2.0D-02, 4.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.254467 14 N pz 281 -0.167655 13 N pz
306 0.161322 14 N pz 314 0.160019 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.294652D-01
MO Center= -3.8D-01, 7.1D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.139551 12 N pz
Vector 40 Occ=2.000000D+00 E=-4.226980D-01
MO Center= 6.4D-01, -1.1D+00, 2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.205731 17 O s 394 0.179895 17 O s
287 0.153309 13 N px
Vector 41 Occ=2.000000D+00 E=-4.196536D-01
MO Center= -1.0D+00, -2.5D-01, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.311912 7 C s 340 -0.208800 15 O s
16 -0.192152 1 C py 336 -0.176329 15 O s
101 -0.171466 4 C s 250 -0.158691 12 N px
Vector 42 Occ=2.000000D+00 E=-4.073342D-01
MO Center= 9.1D-01, -8.7D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 -0.166784 18 O s 279 -0.166676 13 N px
456 -0.151099 19 O s
Vector 43 Occ=2.000000D+00 E=-3.948250D-01
MO Center= -1.1D+00, 5.4D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.177756 12 N py 367 -0.162954 16 O py
369 -0.158507 16 O s
Vector 44 Occ=2.000000D+00 E=-3.825776D-01
MO Center= 9.0D-01, 2.2D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.152173 5 C py
Vector 45 Occ=2.000000D+00 E=-3.625886D-01
MO Center= -1.0D+00, -4.8D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219654 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.354349D-01
MO Center= 2.6D-01, 1.7D+00, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -0.185064 9 H s 183 -0.177062 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.273029D-01
MO Center= 6.2D-02, 7.7D-01, -2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.179964 7 C pz
Vector 48 Occ=2.000000D+00 E=-3.128349D-01
MO Center= -6.5D-02, 1.0D+00, -4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.202093 7 C px 512 -0.156103 21 O py
Vector 49 Occ=2.000000D+00 E=-2.911539D-01
MO Center= 3.3D-01, 1.2D+00, -7.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.159440 10 H s 153 0.156347 6 C py
Vector 50 Occ=2.000000D+00 E=-2.616251D-01
MO Center= -1.1D+00, -3.9D-01, -7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.260491 21 O py 516 0.220852 21 O py
508 0.178398 21 O py 514 -0.175926 21 O s
66 -0.157334 3 C py
Vector 51 Occ=2.000000D+00 E=-2.510205D-01
MO Center= 6.7D-01, 2.4D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.197072 6 C pz 125 0.189054 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.196386D-01
MO Center= 6.4D-02, 4.2D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.215691 12 N s 453 0.169144 19 O px
366 -0.164836 16 O px 457 0.157512 19 O px
315 0.155021 14 N s 370 -0.153988 16 O px
Vector 53 Occ=2.000000D+00 E=-2.106972D-01
MO Center= -1.6D+00, 7.9D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.244407 16 O pz 372 0.227618 16 O pz
339 -0.227421 15 O pz 343 -0.209057 15 O pz
364 0.164553 16 O pz 257 -0.160455 12 N s
335 -0.152851 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.086599D-01
MO Center= -2.1D-01, -2.0D+00, 2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.209639 18 O py 396 -0.196902 17 O py
429 -0.188841 18 O py 400 -0.182872 17 O py
286 0.176655 13 N s 188 -0.158878 7 C s
103 0.151371 4 C py
Vector 55 Occ=2.000000D+00 E=-2.055841D-01
MO Center= 2.7D+00, 1.1D+00, 6.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.304172 20 O pz 488 -0.277895 20 O pz
455 0.276681 19 O pz 459 0.253976 19 O pz
480 -0.204527 20 O pz 451 0.185810 19 O pz
Vector 56 Occ=2.000000D+00 E=-2.048323D-01
MO Center= 1.6D-01, -2.5D+00, 3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.257261 18 O pz 430 -0.232458 18 O pz
397 0.228694 17 O pz 401 0.210664 17 O pz
422 -0.172471 18 O pz 396 0.163861 17 O py
393 0.153378 17 O pz 400 0.150010 17 O py
Vector 57 Occ=2.000000D+00 E=-2.016449D-01
MO Center= -1.8D-01, 7.8D-01, 9.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.203906 6 C px 15 0.182966 1 C px
44 -0.173467 2 C px 482 0.173006 20 O px
486 0.158105 20 O px 338 -0.156001 15 O py
257 -0.155768 12 N s 342 -0.152041 15 O py
Vector 58 Occ=2.000000D+00 E=-1.911962D-01
MO Center= -7.1D-01, -3.7D-01, -8.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.163768 16 O px 425 0.159384 18 O py
370 -0.158080 16 O px
Vector 59 Occ=2.000000D+00 E=-1.856988D-01
MO Center= 5.0D-01, -2.1D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.175798 17 O py 400 0.168750 17 O py
74 0.166538 3 C py 483 -0.163220 20 O py
366 -0.157899 16 O px 453 0.157300 19 O px
370 -0.155542 16 O px 457 0.153619 19 O px
Vector 60 Occ=2.000000D+00 E=-1.832211D-01
MO Center= -8.3D-02, -1.6D+00, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.194514 18 O py 429 0.192819 18 O py
287 0.167673 13 N px 395 -0.165853 17 O px
132 0.165389 5 C py
Vector 61 Occ=2.000000D+00 E=-1.757900D-01
MO Center= 8.6D-01, 8.3D-01, 4.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.216926 19 O px 457 -0.213019 19 O px
483 0.198585 20 O py 487 0.177526 20 O py
511 -0.169609 21 O px 460 0.164889 19 O s
515 -0.163781 21 O px 317 -0.151383 14 N py
366 -0.150126 16 O px
Vector 62 Occ=2.000000D+00 E=-1.728658D-01
MO Center= -1.9D+00, 2.0D-01, -7.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.262021 21 O px 515 0.253691 21 O px
338 -0.208751 15 O py 366 -0.190982 16 O px
370 -0.188440 16 O px 342 -0.185447 15 O py
68 -0.182365 3 C s 507 0.177861 21 O px
Vector 63 Occ=2.000000D+00 E=-1.093839D-01
MO Center= 1.5D-01, 4.5D-02, 8.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.216595 6 C pz 154 0.215918 6 C pz
42 -0.204670 2 C pz 38 -0.189143 2 C pz
100 -0.178429 4 C pz 96 -0.174975 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.894026D-02
MO Center= -6.8D-01, 1.4D-02, -3.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.275160 7 C s 13 -0.236462 1 C pz
256 0.229512 12 N pz 101 -0.212606 4 C s
252 0.200935 12 N pz 9 -0.196197 1 C pz
257 0.187342 12 N s 227 0.179265 10 H s
285 -0.175239 13 N pz 343 -0.173357 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.183178D-02
MO Center= 1.3D+00, -1.1D-01, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.284948 7 C s 314 -0.281690 14 N pz
547 0.252433 23 H s 310 -0.244698 14 N pz
459 0.200047 19 O pz 285 -0.196972 13 N pz
217 0.191185 9 H s 488 0.185607 20 O pz
455 0.178017 19 O pz 16 0.177499 1 C py
Vector 66 Occ=0.000000D+00 E= 8.438045D-02
MO Center= -3.0D-01, 2.2D-01, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.268481 2 C px 188 -1.225813 7 C s
227 0.937239 10 H s 537 0.921663 22 H s
257 0.860995 12 N s 75 0.796059 3 C pz
160 0.785767 6 C px 15 -0.774091 1 C px
344 -0.577877 15 O s 104 -0.571476 4 C pz
Vector 67 Occ=0.000000D+00 E= 9.645362D-02
MO Center= 5.4D-01, 2.6D+00, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.160361 7 C s 101 -3.486877 4 C s
45 -2.854253 2 C py 14 -2.769930 1 C s
44 -2.746757 2 C px 43 2.609828 2 C s
207 -2.286599 8 H s 74 -2.088898 3 C py
16 -2.051468 1 C py 217 -1.523858 9 H s
Vector 68 Occ=0.000000D+00 E= 1.132396D-01
MO Center= -3.9D-01, 9.0D-01, -3.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.083376 7 C s 101 8.869775 4 C s
14 7.196984 1 C s 16 5.436417 1 C py
102 -4.257389 4 C px 72 4.045229 3 C s
74 3.637204 3 C py 190 3.346532 7 C py
73 -3.150308 3 C px 45 3.062108 2 C py
Vector 69 Occ=0.000000D+00 E= 1.148105D-01
MO Center= -2.5D-01, 8.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.284762 7 C s 75 -3.012419 3 C pz
217 2.975220 9 H s 547 2.681227 23 H s
74 1.916609 3 C py 237 1.833942 11 H s
227 -1.685601 10 H s 207 -1.605425 8 H s
537 -1.585319 22 H s 191 -1.528458 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.252619D-01
MO Center= 8.1D-01, 2.6D-01, 4.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -4.914293 11 H s 131 3.341853 5 C px
547 3.174983 23 H s 286 3.094602 13 N s
227 3.071499 10 H s 132 -2.769704 5 C py
207 -2.576514 8 H s 73 2.514831 3 C px
103 2.502644 4 C py 315 2.321507 14 N s
Vector 71 Occ=0.000000D+00 E= 1.334276D-01
MO Center= -1.1D+00, 6.4D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 3.627672 23 H s 75 -3.021502 3 C pz
217 -2.768304 9 H s 188 -2.287171 7 C s
537 -2.093003 22 H s 227 1.963955 10 H s
104 1.761359 4 C pz 207 1.642150 8 H s
16 1.620176 1 C py 160 -1.488736 6 C px
Vector 72 Occ=0.000000D+00 E= 1.391050D-01
MO Center= 5.0D-01, 1.9D+00, -5.3D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -7.905120 10 H s 237 -5.237068 11 H s
189 -4.255057 7 C px 131 3.409755 5 C px
207 3.189047 8 H s 132 -2.808012 5 C py
16 -2.678682 1 C py 217 2.465640 9 H s
161 2.224275 6 C py 73 2.055347 3 C px
Vector 73 Occ=0.000000D+00 E= 1.419587D-01
MO Center= 2.3D-01, 7.7D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.360210 9 H s 207 3.320240 8 H s
191 2.011676 7 C pz 17 -1.463681 1 C pz
547 1.157681 23 H s 315 1.082067 14 N s
160 -1.055339 6 C px 286 0.913856 13 N s
162 0.812233 6 C pz 227 0.794394 10 H s
Vector 74 Occ=0.000000D+00 E= 1.518255D-01
MO Center= -4.7D-01, 1.1D+00, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.321334 7 C s 257 9.053702 12 N s
44 8.720953 2 C px 43 -5.871478 2 C s
16 5.749039 1 C py 101 5.729105 4 C s
315 5.479498 14 N s 14 5.052161 1 C s
190 4.200168 7 C py 74 4.001544 3 C py
Vector 75 Occ=0.000000D+00 E= 1.680808D-01
MO Center= 4.0D-01, -1.4D+00, -8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.406597 13 N s 103 -9.888673 4 C py
188 5.241363 7 C s 45 -4.610151 2 C py
237 -3.521338 11 H s 161 -3.146061 6 C py
315 -3.117541 14 N s 72 2.765711 3 C s
43 2.475430 2 C s 344 2.420441 15 O s
Vector 76 Occ=0.000000D+00 E= 1.790040D-01
MO Center= 7.7D-01, 7.8D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.939258 6 C px 44 9.851356 2 C px
315 -9.004086 14 N s 257 8.884948 12 N s
227 5.436498 10 H s 15 -4.345937 1 C px
46 4.061554 2 C pz 102 3.849955 4 C px
161 3.387970 6 C py 344 -2.901783 15 O s
Vector 77 Occ=0.000000D+00 E= 1.815138D-01
MO Center= 5.1D-01, -1.2D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.172019 7 C s 101 7.694343 4 C s
257 -7.655268 12 N s 16 6.607365 1 C py
14 6.171952 1 C s 44 -4.927044 2 C px
15 4.838778 1 C px 102 -4.637667 4 C px
72 4.495758 3 C s 74 4.181087 3 C py
Vector 78 Occ=0.000000D+00 E= 1.862241D-01
MO Center= -2.3D-01, 8.2D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.707840 7 C s 101 8.996850 4 C s
16 8.323806 1 C py 14 7.940371 1 C s
44 6.127336 2 C px 190 5.217482 7 C py
45 4.993896 2 C py 74 4.876770 3 C py
43 -3.771937 2 C s 160 2.305899 6 C px
Vector 79 Occ=0.000000D+00 E= 1.926318D-01
MO Center= 1.9D-01, 4.3D-02, -9.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.644721 7 C s 101 -17.681348 4 C s
14 -15.663011 1 C s 16 -14.500782 1 C py
190 -10.293506 7 C py 45 -10.281900 2 C py
74 -8.945683 3 C py 102 6.266645 4 C px
72 -6.152028 3 C s 43 5.657121 2 C s
Vector 80 Occ=0.000000D+00 E= 1.995616D-01
MO Center= -3.1D-01, 1.0D+00, -2.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.391455 7 C s 101 -10.078155 4 C s
14 -7.841527 1 C s 16 -5.537192 1 C py
286 5.277280 13 N s 74 -5.114111 3 C py
72 -4.831049 3 C s 45 -4.376379 2 C py
460 4.033837 19 O s 130 -3.997622 5 C s
Vector 81 Occ=0.000000D+00 E= 2.034264D-01
MO Center= -1.9D-01, 1.1D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.983981 7 C s 101 -6.756777 4 C s
14 -6.077562 1 C s 46 4.863420 2 C pz
207 4.663028 8 H s 72 -4.391425 3 C s
16 -4.080530 1 C py 17 -4.054098 1 C pz
74 -3.803979 3 C py 73 3.785470 3 C px
Vector 82 Occ=0.000000D+00 E= 2.143908D-01
MO Center= -4.7D-02, 1.9D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.368998 7 C s 101 -6.402995 4 C s
74 -5.989730 3 C py 43 5.743331 2 C s
286 5.672724 13 N s 16 -4.689877 1 C py
102 4.384239 4 C px 217 -4.343505 9 H s
14 -4.284025 1 C s 431 -3.607393 18 O s
Vector 83 Occ=0.000000D+00 E= 2.215841D-01
MO Center= -6.5D-01, -2.9D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.098132 7 C s 101 9.095311 4 C s
14 7.759620 1 C s 102 -7.048999 4 C px
160 -6.408584 6 C px 257 -6.131077 12 N s
131 5.725821 5 C px 547 -5.480027 23 H s
72 5.390051 3 C s 315 5.256380 14 N s
Vector 84 Occ=0.000000D+00 E= 2.234321D-01
MO Center= -6.2D-01, -2.8D-01, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.416011 12 N s 73 -6.588677 3 C px
44 5.647030 2 C px 188 -5.003125 7 C s
547 -4.526384 23 H s 315 -3.998775 14 N s
344 -3.941292 15 O s 102 3.085206 4 C px
75 3.045673 3 C pz 101 2.926567 4 C s
Vector 85 Occ=0.000000D+00 E= 2.237801D-01
MO Center= 2.2D-01, 1.2D+00, 2.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.519650 7 C s 101 -6.359668 4 C s
44 -6.069459 2 C px 16 -5.206738 1 C py
14 -4.976921 1 C s 217 -4.698810 9 H s
104 3.857746 4 C pz 74 -3.857280 3 C py
286 3.840302 13 N s 191 3.560499 7 C pz
Vector 86 Occ=0.000000D+00 E= 2.276086D-01
MO Center= -1.1D-01, 3.3D-01, -3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.889542 7 C s 101 13.150696 4 C s
14 10.897486 1 C s 16 8.575047 1 C py
74 7.315581 3 C py 190 6.680292 7 C py
75 -5.974716 3 C pz 315 -5.784869 14 N s
73 -5.479383 3 C px 45 5.473181 2 C py
Vector 87 Occ=0.000000D+00 E= 2.346089D-01
MO Center= -2.8D-01, -5.5D-01, -1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.301035 7 C s 75 6.954510 3 C pz
547 -4.801502 23 H s 131 -4.711453 5 C px
17 3.921150 1 C pz 46 -3.758457 2 C pz
101 -3.495468 4 C s 257 -3.426924 12 N s
237 3.332186 11 H s 14 -3.318814 1 C s
Vector 88 Occ=0.000000D+00 E= 2.404043D-01
MO Center= 2.0D-01, 5.0D-01, -1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.723553 7 C s 15 7.936840 1 C px
227 -7.850081 10 H s 14 7.761603 1 C s
101 7.555591 4 C s 16 6.449474 1 C py
190 5.947636 7 C py 74 5.874051 3 C py
189 -5.366948 7 C px 237 -5.325202 11 H s
Vector 89 Occ=0.000000D+00 E= 2.438739D-01
MO Center= 4.1D-01, -6.1D-01, 2.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.835747 7 C s 286 12.478332 13 N s
103 9.539875 4 C py 161 5.786226 6 C py
257 -5.785787 12 N s 402 -5.587010 17 O s
132 -5.357255 5 C py 45 4.527049 2 C py
547 4.153613 23 H s 344 3.878837 15 O s
Vector 90 Occ=0.000000D+00 E= 2.446489D-01
MO Center= 8.7D-01, -2.5D-02, -7.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.432006 7 C s 131 4.894668 5 C px
373 4.556576 16 O s 237 -4.494891 11 H s
14 4.361025 1 C s 101 4.254756 4 C s
104 3.794869 4 C pz 259 -3.782742 12 N py
16 3.657728 1 C py 75 -3.575941 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.499748D-01
MO Center= 6.8D-02, -2.6D-01, -3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.886304 7 C s 45 11.946967 2 C py
286 11.772213 13 N s 315 -11.443672 14 N s
103 8.640145 4 C py 160 6.590950 6 C px
75 5.554296 3 C pz 431 -5.431178 18 O s
14 4.972839 1 C s 161 4.799688 6 C py
Vector 92 Occ=0.000000D+00 E= 2.557475D-01
MO Center= 2.8D-01, 1.2D+00, -6.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.755204 7 C s 16 15.863213 1 C py
101 11.515869 4 C s 14 9.350973 1 C s
43 -8.910194 2 C s 44 8.404070 2 C px
74 8.346286 3 C py 227 7.403309 10 H s
315 7.068938 14 N s 489 -5.638904 20 O s
Vector 93 Occ=0.000000D+00 E= 2.564616D-01
MO Center= 9.3D-02, 5.6D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.095690 7 C s 16 -13.542773 1 C py
101 -12.712431 4 C s 14 -9.873690 1 C s
75 7.353010 3 C pz 46 -7.003553 2 C pz
44 -6.876193 2 C px 43 6.869536 2 C s
102 6.332044 4 C px 45 -6.267603 2 C py
Vector 94 Occ=0.000000D+00 E= 2.662644D-01
MO Center= 2.3D-01, 7.1D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -12.593086 14 N s 373 -6.755320 16 O s
257 6.014065 12 N s 259 5.816211 12 N py
160 4.675905 6 C px 133 -4.535557 5 C pz
489 4.247967 20 O s 162 3.986543 6 C pz
132 3.783594 5 C py 286 -3.742612 13 N s
Vector 95 Occ=0.000000D+00 E= 2.733236D-01
MO Center= 7.8D-01, 4.2D-01, -4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.309738 7 C s 315 -13.047835 14 N s
160 11.602665 6 C px 15 -8.446222 1 C px
257 -8.069139 12 N s 16 -7.660530 1 C py
101 -7.474861 4 C s 131 -7.294395 5 C px
43 7.264694 2 C s 102 6.673012 4 C px
Vector 96 Occ=0.000000D+00 E= 2.781335D-01
MO Center= -1.4D-03, 6.6D-01, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.481846 2 C px 15 -8.046388 1 C px
45 5.860937 2 C py 102 5.663336 4 C px
315 5.639226 14 N s 259 -5.563084 12 N py
460 -5.374787 19 O s 72 -5.302623 3 C s
317 4.939822 14 N py 131 -4.866268 5 C px
Vector 97 Occ=0.000000D+00 E= 2.841094D-01
MO Center= 6.6D-01, 3.5D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 7.253374 13 N px 17 6.567417 1 C pz
431 6.065550 18 O s 402 -5.473163 17 O s
188 -5.274116 7 C s 162 -4.580148 6 C pz
46 -4.528456 2 C pz 460 3.771237 19 O s
315 -3.669572 14 N s 45 3.615016 2 C py
Vector 98 Occ=0.000000D+00 E= 2.885734D-01
MO Center= 4.9D-02, -5.4D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.234217 7 C s 16 15.732071 1 C py
74 14.707296 3 C py 101 12.618631 4 C s
103 -9.119759 4 C py 286 -9.023289 13 N s
14 7.946927 1 C s 43 -7.103117 2 C s
161 -6.622498 6 C py 402 6.343829 17 O s
Vector 99 Occ=0.000000D+00 E= 2.912507D-01
MO Center= 9.0D-02, 8.4D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -17.688273 12 N s 315 -14.524620 14 N s
188 12.031117 7 C s 160 10.576032 6 C px
43 8.989067 2 C s 16 -7.773889 1 C py
102 6.760130 4 C px 131 -6.542853 5 C px
17 -6.346706 1 C pz 15 -6.117191 1 C px
Vector 100 Occ=0.000000D+00 E= 2.941334D-01
MO Center= -1.7D-01, -4.4D-02, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.072266 13 N s 103 -9.298235 4 C py
188 -6.756191 7 C s 74 6.414620 3 C py
161 -5.318837 6 C py 132 4.916439 5 C py
16 4.855803 1 C py 44 4.740345 2 C px
101 4.299102 4 C s 75 -4.151457 3 C pz
Vector 101 Occ=0.000000D+00 E= 2.997043D-01
MO Center= -1.9D-02, -2.7D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.389595 7 C s 16 17.218756 1 C py
161 -13.995407 6 C py 74 13.907809 3 C py
101 11.959657 4 C s 44 11.045070 2 C px
43 -10.491333 2 C s 315 9.877941 14 N s
257 9.364743 12 N s 103 -7.776245 4 C py
Vector 102 Occ=0.000000D+00 E= 3.025819D-01
MO Center= -5.7D-02, 5.0D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -43.198602 7 C s 14 21.918660 1 C s
101 20.816819 4 C s 286 -16.701492 13 N s
45 14.091773 2 C py 44 13.984623 2 C px
16 13.225033 1 C py 190 12.664343 7 C py
102 -10.027044 4 C px 257 8.795059 12 N s
Vector 103 Occ=0.000000D+00 E= 3.046503D-01
MO Center= 1.3D-01, 7.4D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.681883 7 C s 101 -13.107795 4 C s
14 -11.353456 1 C s 16 -11.327022 1 C py
74 -8.680884 3 C py 17 -8.108379 1 C pz
162 6.875158 6 C pz 190 -5.887860 7 C py
44 -5.875071 2 C px 73 5.561588 3 C px
Vector 104 Occ=0.000000D+00 E= 3.113085D-01
MO Center= -2.8D-01, 7.5D-01, -7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -29.299387 12 N s 44 -24.794825 2 C px
160 -22.975079 6 C px 315 19.458561 14 N s
45 14.949803 2 C py 15 13.960628 1 C px
188 -12.049378 7 C s 102 -10.794064 4 C px
373 10.192843 16 O s 161 -7.303861 6 C py
Vector 105 Occ=0.000000D+00 E= 3.211809D-01
MO Center= 5.8D-01, 2.6D-01, 5.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.300705 7 C s 161 -18.596269 6 C py
132 15.708613 5 C py 317 13.978916 14 N py
287 12.908952 13 N px 103 -10.532831 4 C py
460 -10.525507 19 O s 15 -10.110654 1 C px
431 9.468736 18 O s 45 -9.372064 2 C py
Vector 106 Occ=0.000000D+00 E= 3.252133D-01
MO Center= -1.1D-01, -5.2D-01, -3.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -45.301533 7 C s 101 23.758216 4 C s
16 21.420106 1 C py 103 18.942307 4 C py
286 17.568989 13 N s 14 17.493643 1 C s
45 17.081873 2 C py 190 12.496060 7 C py
257 -9.821419 12 N s 315 -8.999511 14 N s
Vector 107 Occ=0.000000D+00 E= 3.282588D-01
MO Center= -1.5D-01, 2.4D-01, 5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -12.654146 6 C px 315 12.450292 14 N s
74 10.568491 3 C py 15 10.142954 1 C px
259 9.742698 12 N py 46 -7.796407 2 C pz
286 -7.789802 13 N s 103 -7.613399 4 C py
344 7.609004 15 O s 373 -7.433026 16 O s
Vector 108 Occ=0.000000D+00 E= 3.326703D-01
MO Center= 8.1D-01, -3.0D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.093372 7 C s 16 -18.194212 1 C py
101 -16.106612 4 C s 286 -14.274616 13 N s
103 -13.486993 4 C py 14 -12.688376 1 C s
44 -10.974797 2 C px 45 -7.784830 2 C py
160 -7.577838 6 C px 190 -7.295222 7 C py
Vector 109 Occ=0.000000D+00 E= 3.355718D-01
MO Center= -3.1D-01, 5.2D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.487249 7 C s 257 -8.361580 12 N s
45 7.649610 2 C py 101 5.588461 4 C s
14 5.281208 1 C s 315 -5.036916 14 N s
16 4.926937 1 C py 162 4.656334 6 C pz
17 -4.489945 1 C pz 15 -3.993218 1 C px
Vector 110 Occ=0.000000D+00 E= 3.403369D-01
MO Center= 2.7D-01, 2.0D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.892814 7 C s 257 -9.610228 12 N s
16 -9.202899 1 C py 44 -6.997630 2 C px
43 6.790056 2 C s 286 -4.527939 13 N s
101 -4.453759 4 C s 161 4.451439 6 C py
159 3.944242 6 C s 132 -3.791443 5 C py
Vector 111 Occ=0.000000D+00 E= 3.487293D-01
MO Center= -4.4D-02, 5.2D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.186306 12 N s 315 -10.315488 14 N s
43 6.274282 2 C s 188 5.684834 7 C s
286 -5.334061 13 N s 159 4.263269 6 C s
44 -3.951401 2 C px 16 -3.881915 1 C py
162 -3.828038 6 C pz 103 -3.616505 4 C py
Vector 112 Occ=0.000000D+00 E= 3.539902D-01
MO Center= 6.8D-02, 1.1D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.106640 12 N s 286 11.008690 13 N s
44 8.772542 2 C px 17 6.057262 1 C pz
315 5.100459 14 N s 162 -4.518656 6 C pz
46 -4.502558 2 C pz 15 -4.187745 1 C px
43 -4.134129 2 C s 39 -3.959912 2 C s
Vector 113 Occ=0.000000D+00 E= 3.598219D-01
MO Center= 1.6D-02, -8.2D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.194077 12 N s 44 -8.649590 2 C px
286 -5.158323 13 N s 75 -4.607282 3 C pz
15 4.478539 1 C px 104 4.388091 4 C pz
160 -4.340911 6 C px 45 3.875842 2 C py
102 -3.792546 4 C px 101 3.123387 4 C s
Vector 114 Occ=0.000000D+00 E= 3.640309D-01
MO Center= 5.0D-01, 4.3D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.708245 7 C s 16 -15.458755 1 C py
101 -13.793647 4 C s 14 -10.202170 1 C s
74 -8.753428 3 C py 43 8.104914 2 C s
102 6.232282 4 C px 45 -6.073967 2 C py
15 -5.093570 1 C px 161 4.657192 6 C py
Vector 115 Occ=0.000000D+00 E= 3.710579D-01
MO Center= -2.2D-01, -3.2D-02, -8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.009911 7 C s 44 -10.199891 2 C px
160 -6.476661 6 C px 257 -5.935041 12 N s
315 5.917871 14 N s 14 -5.695696 1 C s
16 -5.566238 1 C py 101 -4.982841 4 C s
15 4.564757 1 C px 258 4.300547 12 N px
Vector 116 Occ=0.000000D+00 E= 3.748571D-01
MO Center= 7.0D-02, -5.9D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.760033 13 N s 131 5.552834 5 C px
17 -4.530223 1 C pz 132 4.131880 5 C py
257 3.959481 12 N s 317 3.812839 14 N py
46 3.769129 2 C pz 160 -3.758784 6 C px
402 -3.191785 17 O s 287 3.106553 13 N px
Vector 117 Occ=0.000000D+00 E= 3.795511D-01
MO Center= 1.6D-01, 1.0D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.819875 5 C py 44 -6.748171 2 C px
315 -5.703389 14 N s 286 -5.553530 13 N s
15 4.986388 1 C px 75 4.869957 3 C pz
103 -4.704677 4 C py 45 4.251362 2 C py
431 4.135626 18 O s 74 -4.033200 3 C py
Vector 118 Occ=0.000000D+00 E= 3.837742D-01
MO Center= -3.3D-01, -1.3D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.777507 7 C s 315 6.792938 14 N s
45 -5.618418 2 C py 74 5.610366 3 C py
15 -5.494134 1 C px 287 -4.631713 13 N px
257 -4.390978 12 N s 489 -3.550331 20 O s
101 -3.295153 4 C s 317 -3.242206 14 N py
Vector 119 Occ=0.000000D+00 E= 3.900334D-01
MO Center= 4.2D-01, -1.7D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 49.688880 7 C s 101 -26.963632 4 C s
14 -22.901227 1 C s 16 -19.826213 1 C py
45 -13.170902 2 C py 74 -12.736460 3 C py
190 -11.954998 7 C py 72 -10.388733 3 C s
130 -8.181422 5 C s 44 -7.586295 2 C px
Vector 120 Occ=0.000000D+00 E= 3.922067D-01
MO Center= -5.2D-01, 1.1D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.460889 7 C s 257 13.240228 12 N s
101 -11.501113 4 C s 14 -8.567573 1 C s
103 8.482226 4 C py 132 -8.387669 5 C py
286 7.825018 13 N s 16 -7.526295 1 C py
72 -7.217887 3 C s 74 -6.868472 3 C py
Vector 121 Occ=0.000000D+00 E= 4.062163D-01
MO Center= -4.8D-01, -3.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.760208 1 C px 101 12.433108 4 C s
188 -11.651236 7 C s 16 10.188299 1 C py
72 9.090079 3 C s 14 8.745932 1 C s
74 8.346628 3 C py 259 7.696975 12 N py
130 6.227734 5 C s 102 -6.197048 4 C px
Vector 122 Occ=0.000000D+00 E= 4.078562D-01
MO Center= -3.6D-01, -5.1D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.557370 4 C py 74 -11.719658 3 C py
132 -10.486647 5 C py 161 10.007321 6 C py
259 -9.988740 12 N py 45 9.564668 2 C py
75 9.376222 3 C pz 160 7.076924 6 C px
188 -6.301870 7 C s 15 -6.053665 1 C px
Vector 123 Occ=0.000000D+00 E= 4.119921D-01
MO Center= -2.9D-01, 2.0D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.805804 12 N s 287 -5.943865 13 N px
16 5.813441 1 C py 72 -5.461175 3 C s
547 5.050965 23 H s 43 -4.550716 2 C s
188 4.113974 7 C s 286 3.939454 13 N s
431 -3.844620 18 O s 102 3.705242 4 C px
Vector 124 Occ=0.000000D+00 E= 4.147746D-01
MO Center= -7.7D-01, -3.5D-01, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.686832 7 C s 257 -7.752189 12 N s
101 -7.682737 4 C s 103 -6.893087 4 C py
15 -6.787896 1 C px 45 -6.555963 2 C py
16 -6.001397 1 C py 43 5.876182 2 C s
287 5.551490 13 N px 14 -5.332178 1 C s
Vector 125 Occ=0.000000D+00 E= 4.196754D-01
MO Center= 5.1D-01, 2.0D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -6.893828 1 C s 16 -6.556768 1 C py
287 -6.194746 13 N px 131 -6.094985 5 C px
102 5.943866 4 C px 15 -5.653500 1 C px
188 5.642184 7 C s 75 5.429139 3 C pz
101 -4.931762 4 C s 317 4.798557 14 N py
Vector 126 Occ=0.000000D+00 E= 4.234570D-01
MO Center= -2.8D-01, -2.3D-01, -7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -7.794615 4 C py 74 7.329170 3 C py
317 6.888333 14 N py 102 -6.860695 4 C px
287 6.840165 13 N px 259 6.794834 12 N py
45 -6.606038 2 C py 132 6.534827 5 C py
131 5.956829 5 C px 161 -5.746445 6 C py
Vector 127 Occ=0.000000D+00 E= 4.296317D-01
MO Center= 9.1D-01, 5.6D-01, 1.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.481568 7 C s 160 14.420686 6 C px
131 -12.449077 5 C px 45 -12.409832 2 C py
102 11.934376 4 C px 14 -11.348380 1 C s
15 -11.145627 1 C px 101 -10.577464 4 C s
44 6.414764 2 C px 287 -6.241172 13 N px
Vector 128 Occ=0.000000D+00 E= 4.330923D-01
MO Center= 3.5D-01, -9.9D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.326636 7 C s 16 -18.277433 1 C py
101 -12.636340 4 C s 14 -9.432061 1 C s
44 -9.216385 2 C px 104 8.825396 4 C pz
43 7.073755 2 C s 289 -6.344256 13 N pz
131 5.463871 5 C px 17 5.397804 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.394208D-01
MO Center= -3.4D-01, -6.2D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.778197 7 C s 287 8.254491 13 N px
431 5.990096 18 O s 73 5.500507 3 C px
45 5.433672 2 C py 102 -5.030909 4 C px
104 4.951608 4 C pz 75 -4.445329 3 C pz
546 3.665797 23 H s 68 -3.622092 3 C s
Vector 130 Occ=0.000000D+00 E= 4.398427D-01
MO Center= -6.5D-01, 7.8D-03, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.567366 7 C s 44 -10.630260 2 C px
317 7.685165 14 N py 14 -6.788224 1 C s
16 -6.771815 1 C py 101 -6.704475 4 C s
132 6.675082 5 C py 161 -6.395398 6 C py
17 5.709143 1 C pz 258 5.604885 12 N px
Vector 131 Occ=0.000000D+00 E= 4.443949D-01
MO Center= 5.6D-01, 1.7D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.381868 1 C py 161 -13.464094 6 C py
188 -13.381936 7 C s 101 11.530890 4 C s
102 -11.159003 4 C px 43 -9.388739 2 C s
132 8.970106 5 C py 74 7.996111 3 C py
287 7.297093 13 N px 14 6.053220 1 C s
Vector 132 Occ=0.000000D+00 E= 4.494695D-01
MO Center= 7.2D-01, 5.2D-01, -6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.536246 1 C py 161 -7.518152 6 C py
44 -7.218307 2 C px 15 7.198263 1 C px
132 6.720523 5 C py 160 -5.437048 6 C px
162 -5.313225 6 C pz 318 5.154188 14 N pz
317 4.476311 14 N py 258 4.446897 12 N px
Vector 133 Occ=0.000000D+00 E= 4.522969D-01
MO Center= -8.8D-01, 2.4D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.764263 7 C s 45 -14.498871 2 C py
101 -8.814845 4 C s 131 8.674801 5 C px
259 8.307672 12 N py 14 -7.882373 1 C s
103 -7.646925 4 C py 190 -6.073994 7 C py
16 -5.920787 1 C py 344 5.293023 15 O s
Vector 134 Occ=0.000000D+00 E= 4.568866D-01
MO Center= -2.8D-01, 5.9D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.282594 7 C s 74 10.188562 3 C py
16 9.950074 1 C py 101 9.141077 4 C s
14 6.670360 1 C s 43 -6.016181 2 C s
162 -5.972248 6 C pz 44 3.792789 2 C px
133 3.622729 5 C pz 104 -3.606075 4 C pz
Vector 135 Occ=0.000000D+00 E= 4.578838D-01
MO Center= -2.1D-01, 2.0D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -21.596975 1 C px 44 12.470684 2 C px
160 11.927039 6 C px 258 -9.848731 12 N px
317 9.844237 14 N py 103 -8.731264 4 C py
132 7.617947 5 C py 161 -7.389014 6 C py
316 -7.110757 14 N px 460 -6.907755 19 O s
Vector 136 Occ=0.000000D+00 E= 4.663914D-01
MO Center= -6.1D-01, 7.2D-02, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.683589 7 C s 16 -23.799960 1 C py
101 -23.602763 4 C s 14 -17.755478 1 C s
74 -13.947973 3 C py 73 13.580881 3 C px
43 12.808031 2 C s 44 -11.007214 2 C px
132 -9.247889 5 C py 161 7.683137 6 C py
Vector 137 Occ=0.000000D+00 E= 4.684797D-01
MO Center= 4.0D-01, -3.9D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -12.964828 6 C px 15 12.628982 1 C px
103 -10.097739 4 C py 132 10.085846 5 C py
74 7.947939 3 C py 258 7.446407 12 N px
102 -7.319824 4 C px 44 -6.699745 2 C px
288 6.149826 13 N py 188 -6.019649 7 C s
Vector 138 Occ=0.000000D+00 E= 4.735811D-01
MO Center= -4.9D-01, 4.3D-01, -6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -9.935567 2 C py 74 7.721470 3 C py
316 -6.059872 14 N px 103 -6.012888 4 C py
227 5.600229 10 H s 259 5.150951 12 N py
160 4.635509 6 C px 161 -4.417193 6 C py
16 4.167419 1 C py 155 -4.071712 6 C s
Vector 139 Occ=0.000000D+00 E= 4.784442D-01
MO Center= 5.5D-02, 2.8D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.825900 7 C s 101 13.977001 4 C s
317 -12.399502 14 N py 16 11.414657 1 C py
132 -10.972991 5 C py 161 9.497172 6 C py
103 9.487207 4 C py 14 9.377957 1 C s
131 -7.747147 5 C px 286 -7.340345 13 N s
Vector 140 Occ=0.000000D+00 E= 4.794664D-01
MO Center= -5.0D-02, 7.8D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 12.763872 14 N py 161 -12.702805 6 C py
132 9.455772 5 C py 15 -7.734758 1 C px
489 7.139659 20 O s 257 -6.348177 12 N s
103 -5.775652 4 C py 460 -5.522337 19 O s
126 -5.206382 5 C s 16 5.189919 1 C py
Vector 141 Occ=0.000000D+00 E= 4.894757D-01
MO Center= -1.8D-01, -1.7D+00, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -12.646867 4 C py 288 10.417845 13 N py
188 10.054922 7 C s 16 -8.685077 1 C py
101 -8.112179 4 C s 431 7.600014 18 O s
286 -5.432470 13 N s 132 5.057442 5 C py
97 -4.998761 4 C s 45 -4.581858 2 C py
Vector 142 Occ=0.000000D+00 E= 4.972260D-01
MO Center= 9.5D-01, -2.8D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.712963 7 C s 315 12.887537 14 N s
16 10.612301 1 C py 160 -9.541831 6 C px
101 8.895560 4 C s 316 8.856588 14 N px
45 8.397280 2 C py 103 7.289772 4 C py
489 -6.948572 20 O s 155 6.943289 6 C s
Vector 143 Occ=0.000000D+00 E= 4.998438D-01
MO Center= -2.5D-01, 2.8D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -14.989555 3 C py 103 12.533594 4 C py
45 12.019276 2 C py 44 -9.956591 2 C px
75 9.200559 3 C pz 46 -7.620667 2 C pz
73 6.861026 3 C px 288 -6.791733 13 N py
16 -6.552311 1 C py 161 6.508741 6 C py
Vector 144 Occ=0.000000D+00 E= 5.009222D-01
MO Center= -2.1D-01, 5.7D-02, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.217619 7 C s 102 14.817279 4 C px
287 -12.278622 13 N px 44 11.786217 2 C px
45 -9.753916 2 C py 15 -9.694908 1 C px
160 8.906900 6 C px 131 -7.710561 5 C px
101 -7.653126 4 C s 73 -7.306105 3 C px
center of mass
--------------
x = 0.00562537 y = -0.05996704 z = 0.01048717
moments of inertia (a.u.)
------------------
3834.991239656817 -126.847636160944 -788.110137202078
-126.847636160944 3578.756942366761 154.274370657561
-788.110137202078 154.274370657561 6793.271599331948
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 0.005925 -0.106034 -0.106034 0.217993
1 0 1 0 1.017265 1.067597 1.067597 -1.117930
1 0 0 1 -0.286743 0.096644 0.096644 -0.480031
2 2 0 0 -108.212763 -883.611516 -883.611516 1659.010268
2 1 1 0 -1.034785 -35.978262 -35.978262 70.921738
2 1 0 1 -7.571730 -204.313769 -204.313769 401.055808
2 0 2 0 -104.530831 -964.359460 -964.359460 1824.188090
2 0 1 1 -0.595480 41.379957 41.379957 -83.355393
2 0 0 2 -72.123185 -119.733849 -119.733849 167.344513
Line search:
step= 1.00 grad=-5.6D-03 hess= 1.7D-03 energy= -960.245290 mode=downhill
new step= 1.65 predicted energy= -960.246009
--------
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 C 6.0000 0.18910146 1.37829251 -0.07291477
2 C 6.0000 -1.02134569 0.70926781 -0.26438834
3 C 6.0000 -1.21299521 -0.79741704 -0.22252886
4 C 6.0000 0.05504467 -1.46669330 0.17194008
5 C 6.0000 1.20531562 -0.81137061 0.42740827
6 C 6.0000 1.31405163 0.58535228 0.30452793
7 C 6.0000 0.35093268 2.85227806 -0.31384275
8 H 1.0000 1.18307631 3.00295337 -1.00130841
9 H 1.0000 0.62012536 3.37469518 0.60398245
10 H 1.0000 -0.55675989 3.28007900 -0.71843365
11 H 1.0000 2.07900870 -1.37040602 0.72944178
12 N 7.0000 -2.27030004 1.37648206 -0.43351126
13 N 7.0000 0.03770911 -2.89064367 0.33821126
14 N 7.0000 2.61584011 1.10318884 0.56568185
15 O 8.0000 -3.24378023 0.66121067 -0.67598342
16 O 8.0000 -2.37663084 2.59524297 -0.29647162
17 O 8.0000 1.08154159 -3.46721758 0.62752099
18 O 8.0000 -1.03184127 -3.47218678 0.20964771
19 O 8.0000 2.83236447 2.31607806 0.54745648
20 O 8.0000 3.49871235 0.28628475 0.82531722
21 O 8.0000 -1.69212910 -1.34826420 -1.45784598
22 H 1.0000 -1.82605035 -0.58817138 -2.03167887
23 H 1.0000 -1.97329912 -1.02315867 0.53222872
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1270.3537856481
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0668433145 -1.7638258135 -0.3302384900
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.00043E-07
Largest S eigenvalue : 5.34466E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.00D-07 5.99D-07 8.46D-07 9.71D-07 2.12D-06 5.34D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 27879.5
Time prior to 1st pass: 27879.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685059
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2443397353 -2.23D+03 4.76D-04 1.11D-02 28241.9
d= 0,ls=0.0,diis 2 -960.2459280673 -1.59D-03 7.08D-05 4.38D-04 28600.1
d= 0,ls=0.0,diis 3 -960.2458284194 9.96D-05 5.24D-05 1.47D-03 28959.9
d= 0,ls=0.0,diis 4 -960.2459773196 -1.49D-04 1.18D-05 6.09D-05 29318.6
d= 0,ls=0.0,diis 5 -960.2459818507 -4.53D-06 6.37D-06 1.61D-05 29679.8
d= 0,ls=0.0,diis 6 -960.2459833105 -1.46D-06 2.12D-06 1.45D-06 30040.7
d= 0,ls=0.0,diis 7 -960.2459834618 -1.51D-07 5.93D-07 1.29D-07 30400.8
Total DFT energy = -960.245983461819
One electron energy = -3855.042611078117
Coulomb energy = 1744.653169548728
Exchange-Corr. energy = -120.210327580496
Nuclear repulsion energy = 1270.353785648066
Numeric. integr. density = 126.000020952043
Total iterative time = 2521.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011447D+01
MO Center= 3.5D-01, 2.9D+00, -3.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565128 7 C s 176 0.454878 7 C s
Vector 18 Occ=2.000000D+00 E=-1.143179D+00
MO Center= -2.2D+00, 9.6D-01, -3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.370243 12 N s 336 0.249285 15 O s
365 0.244423 16 O s
Vector 19 Occ=2.000000D+00 E=-1.142691D+00
MO Center= -2.6D-01, -2.6D+00, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.370104 13 N s 423 -0.251827 18 O s
394 -0.244609 17 O s
Vector 20 Occ=2.000000D+00 E=-1.139886D+00
MO Center= 2.9D+00, 1.2D+00, 6.2D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391006 14 N s 481 -0.263013 20 O s
452 -0.260992 19 O s 485 -0.150335 20 O s
Vector 21 Occ=2.000000D+00 E=-9.636887D-01
MO Center= -1.9D+00, 1.8D-01, -3.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.293902 16 O s 336 0.272707 15 O s
369 -0.214338 16 O s 340 0.200662 15 O s
510 0.181999 21 O s 394 -0.167436 17 O s
423 0.154301 18 O s 251 -0.153486 12 N py
Vector 22 Occ=2.000000D+00 E=-9.605390D-01
MO Center= -5.7D-01, -2.1D+00, 1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.310948 17 O s 423 0.309307 18 O s
398 -0.222550 17 O s 427 0.216748 18 O s
279 -0.180871 13 N px 365 0.174952 16 O s
336 -0.170333 15 O s
Vector 23 Occ=2.000000D+00 E=-9.573679D-01
MO Center= 2.9D+00, 1.2D+00, 6.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.358039 19 O s 481 -0.349525 20 O s
456 0.262297 19 O s 485 -0.255934 20 O s
309 0.198074 14 N py
Vector 24 Occ=2.000000D+00 E=-9.402781D-01
MO Center= -1.7D+00, -8.8D-01, -1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.458207 21 O s 514 0.313448 21 O s
64 0.160665 3 C s 506 -0.155831 21 O s
Vector 25 Occ=2.000000D+00 E=-8.098050D-01
MO Center= 3.5D-01, 2.2D-01, 6.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.244507 6 C s 6 0.216223 1 C s
122 0.188605 5 C s 35 0.187224 2 C s
93 0.179483 4 C s
Vector 26 Occ=2.000000D+00 E=-7.495799D-01
MO Center= -2.8D-01, -4.5D-01, 3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.268668 4 C s 35 -0.200406 2 C s
6 -0.172979 1 C s 122 0.163323 5 C s
Vector 27 Occ=2.000000D+00 E=-7.361878D-01
MO Center= 3.6D-01, 3.2D-01, 9.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.246025 6 C s 35 -0.194597 2 C s
Vector 28 Occ=2.000000D+00 E=-6.698364D-01
MO Center= 1.4D-01, 1.6D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.291867 7 C s 6 -0.220407 1 C s
Vector 29 Occ=2.000000D+00 E=-6.302612D-01
MO Center= 4.3D-01, -4.9D-01, 2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.208116 13 N s 307 0.173240 14 N s
122 -0.171343 5 C s 188 0.157417 7 C s
Vector 30 Occ=2.000000D+00 E=-6.094218D-01
MO Center= -3.7D-01, -4.2D-01, -7.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.323569 3 C s 122 0.252024 5 C s
Vector 31 Occ=2.000000D+00 E=-5.739422D-01
MO Center= 1.2D-01, 9.0D-01, -9.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.278424 7 C s 6 -0.220523 1 C s
278 -0.150657 13 N s
Vector 32 Occ=2.000000D+00 E=-4.996005D-01
MO Center= -1.0D-01, 9.8D-01, -4.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.210451 12 N s 307 -0.201837 14 N s
340 -0.173902 15 O s 336 -0.171894 15 O s
369 -0.168142 16 O s 485 0.165875 20 O s
151 0.165716 6 C s 481 0.163172 20 O s
35 -0.158336 2 C s 365 -0.152213 16 O s
Vector 33 Occ=2.000000D+00 E=-4.895287D-01
MO Center= 1.8D-02, -2.0D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.192047 13 N s 369 0.168920 16 O s
456 0.163075 19 O s 93 -0.162621 4 C s
398 -0.155544 17 O s 365 0.154491 16 O s
423 -0.152726 18 O s 427 -0.151814 18 O s
452 0.150559 19 O s
Vector 34 Occ=2.000000D+00 E=-4.652704D-01
MO Center= 2.6D-01, -1.3D+00, 2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.252833 7 C s 16 0.182265 1 C py
398 -0.178806 17 O s 427 -0.174368 18 O s
394 -0.168006 17 O s 280 -0.162397 13 N py
423 -0.160975 18 O s 278 0.155824 13 N s
Vector 35 Occ=2.000000D+00 E=-4.458147D-01
MO Center= -3.4D-01, -1.8D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.128999 13 N pz 7 -0.123273 1 C px
15 -0.119548 1 C px 259 -0.117237 12 N py
Vector 36 Occ=2.000000D+00 E=-4.423276D-01
MO Center= -9.4D-01, 8.0D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.245887 12 N pz 188 -0.245302 7 C s
248 0.156502 12 N pz 256 0.154967 12 N pz
Vector 37 Occ=2.000000D+00 E=-4.362165D-01
MO Center= 5.4D-01, -3.5D-01, 2.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.189486 13 N pz 310 0.181074 14 N pz
Vector 38 Occ=2.000000D+00 E=-4.323722D-01
MO Center= 1.4D+00, -1.7D-01, 4.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.237927 14 N pz 281 0.183805 13 N pz
306 -0.150854 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.293151D-01
MO Center= -3.1D-01, 5.3D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.132016 12 N pz 257 0.122985 12 N s
308 -0.122098 14 N px
Vector 40 Occ=2.000000D+00 E=-4.223555D-01
MO Center= 6.8D-01, -9.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.196349 17 O s 394 -0.171180 17 O s
Vector 41 Occ=2.000000D+00 E=-4.191117D-01
MO Center= -1.0D+00, -4.6D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.311783 7 C s 16 0.200020 1 C py
340 0.198517 15 O s 101 0.170201 4 C s
336 0.169823 15 O s 250 0.156496 12 N px
Vector 42 Occ=2.000000D+00 E=-4.073244D-01
MO Center= 8.5D-01, -8.2D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.166001 13 N px 427 -0.165985 18 O s
Vector 43 Occ=2.000000D+00 E=-3.960482D-01
MO Center= -1.1D+00, 4.0D-01, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.173161 12 N py 367 0.159516 16 O py
369 0.153461 16 O s
Vector 44 Occ=2.000000D+00 E=-3.820818D-01
MO Center= 8.7D-01, 1.8D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.154238 5 C py
Vector 45 Occ=2.000000D+00 E=-3.642294D-01
MO Center= -1.1D+00, -4.9D-01, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.219542 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.348640D-01
MO Center= 2.3D-01, 1.7D+00, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -0.183636 9 H s 183 -0.170897 7 C pz
182 -0.150102 7 C py
Vector 47 Occ=2.000000D+00 E=-3.267371D-01
MO Center= 9.6D-02, 8.9D-01, -2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.186255 7 C pz
Vector 48 Occ=2.000000D+00 E=-3.140187D-01
MO Center= -8.4D-02, 1.1D+00, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.205048 7 C px 512 0.152912 21 O py
Vector 49 Occ=2.000000D+00 E=-2.907594D-01
MO Center= 3.3D-01, 1.1D+00, -7.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.156808 10 H s 153 -0.156495 6 C py
Vector 50 Occ=2.000000D+00 E=-2.615915D-01
MO Center= -1.1D+00, -3.1D-01, -7.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.252324 21 O py 516 -0.212959 21 O py
508 -0.172830 21 O py 514 0.172508 21 O s
66 0.159859 3 C py
Vector 51 Occ=2.000000D+00 E=-2.504050D-01
MO Center= 6.9D-01, 2.5D-01, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.196838 6 C pz 125 0.190052 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.192707D-01
MO Center= -2.8D-02, 4.0D-01, 9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.221000 12 N s 453 0.165689 19 O px
366 -0.162550 16 O px 457 0.154241 19 O px
370 -0.152049 16 O px 337 -0.151335 15 O px
Vector 53 Occ=2.000000D+00 E=-2.120647D-01
MO Center= -1.8D+00, 1.1D+00, -3.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.260635 16 O pz 339 0.251400 15 O pz
372 -0.242070 16 O pz 343 0.230893 15 O pz
364 -0.175450 16 O pz 335 0.168982 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.087938D-01
MO Center= -3.1D-01, -2.1D+00, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.217767 18 O py 396 -0.203066 17 O py
429 -0.196717 18 O py 400 -0.188256 17 O py
286 0.177442 13 N s 188 -0.176101 7 C s
421 -0.150788 18 O py
Vector 55 Occ=2.000000D+00 E=-2.061141D-01
MO Center= 2.9D+00, 1.2D+00, 6.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.309853 20 O pz 488 0.283197 20 O pz
455 -0.276489 19 O pz 459 -0.253487 19 O pz
480 0.208405 20 O pz 451 -0.185678 19 O pz
Vector 56 Occ=2.000000D+00 E=-2.046837D-01
MO Center= 2.4D-01, -2.6D+00, 3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.270591 18 O pz 430 0.244566 18 O pz
397 -0.240116 17 O pz 401 -0.220980 17 O pz
422 0.181460 18 O pz 393 -0.161062 17 O pz
Vector 57 Occ=2.000000D+00 E=-2.018295D-01
MO Center= -8.1D-02, 6.1D-01, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.213613 6 C px 15 -0.184303 1 C px
482 -0.174287 20 O px 44 0.173371 2 C px
486 -0.158846 20 O px 257 0.157531 12 N s
315 -0.155739 14 N s 338 0.154611 15 O py
342 0.150607 15 O py
Vector 58 Occ=2.000000D+00 E=-1.916129D-01
MO Center= -8.0D-01, -1.3D-01, -1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.194919 16 O px 370 -0.188667 16 O px
425 0.161135 18 O py 429 0.150439 18 O py
Vector 59 Occ=2.000000D+00 E=-1.857298D-01
MO Center= 6.0D-01, -5.0D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.184222 17 O py 400 0.177143 17 O py
74 0.163879 3 C py 483 -0.156115 20 O py
45 -0.150256 2 C py
Vector 60 Occ=2.000000D+00 E=-1.824096D-01
MO Center= -6.8D-02, -1.6D+00, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.186100 18 O py 429 -0.185727 18 O py
287 -0.175854 13 N px 132 -0.164651 5 C py
395 0.161184 17 O px 400 0.154289 17 O py
396 0.154233 17 O py
Vector 61 Occ=2.000000D+00 E=-1.769343D-01
MO Center= 8.0D-01, 1.3D+00, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.221735 19 O px 457 0.218139 19 O px
483 -0.197505 20 O py 366 0.197037 16 O px
370 0.193022 16 O px 487 -0.175663 20 O py
460 -0.165748 19 O s 317 0.152999 14 N py
449 0.150200 19 O px
Vector 62 Occ=2.000000D+00 E=-1.744219D-01
MO Center= -1.8D+00, -3.5D-01, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.302255 21 O px 515 -0.292914 21 O px
68 0.205284 3 C s 507 -0.205081 21 O px
338 0.171861 15 O py 342 0.151712 15 O py
Vector 63 Occ=2.000000D+00 E=-1.094049D-01
MO Center= 1.6D-01, 3.9D-02, 8.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.217261 6 C pz 154 0.216830 6 C pz
42 -0.205747 2 C pz 38 -0.189082 2 C pz
100 -0.179371 4 C pz 96 -0.176732 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.892766D-02
MO Center= -7.0D-01, 3.0D-02, -3.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.283316 7 C s 13 -0.237825 1 C pz
256 0.231871 12 N pz 101 -0.213595 4 C s
252 0.202289 12 N pz 9 -0.196634 1 C pz
257 0.183572 12 N s 227 0.181612 10 H s
16 -0.179019 1 C py 343 -0.174605 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.147830D-02
MO Center= 1.3D+00, -1.3D-01, 4.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.316090 7 C s 314 -0.281296 14 N pz
547 0.250216 23 H s 310 -0.244531 14 N pz
459 0.199426 19 O pz 285 -0.197873 13 N pz
16 0.196467 1 C py 217 0.188281 9 H s
488 0.186012 20 O pz 455 0.177680 19 O pz
Vector 66 Occ=0.000000D+00 E= 8.446386D-02
MO Center= -2.8D-01, 2.4D-01, -5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -1.334657 7 C s 44 1.316099 2 C px
257 0.960074 12 N s 227 0.950101 10 H s
537 0.930772 22 H s 75 0.780903 3 C pz
160 0.768126 6 C px 15 -0.744906 1 C px
344 -0.605949 15 O s 104 -0.563914 4 C pz
Vector 67 Occ=0.000000D+00 E= 9.625364D-02
MO Center= 5.3D-01, 2.6D+00, -6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.311592 7 C s 101 -3.466201 4 C s
45 -2.892675 2 C py 14 -2.849171 1 C s
44 -2.823164 2 C px 43 2.619409 2 C s
207 -2.261687 8 H s 16 -2.147794 1 C py
74 -2.068750 3 C py 217 -1.556042 9 H s
Vector 68 Occ=0.000000D+00 E= 1.133439D-01
MO Center= -3.9D-01, 8.3D-01, 6.6D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.723818 7 C s 101 8.509697 4 C s
14 7.095463 1 C s 16 5.286832 1 C py
102 -4.203332 4 C px 72 4.102208 3 C s
74 3.509278 3 C py 190 3.296587 7 C py
547 -3.206597 23 H s 73 -3.094206 3 C px
Vector 69 Occ=0.000000D+00 E= 1.148324D-01
MO Center= -2.5D-01, 1.0D+00, 2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.168931 7 C s 217 -3.077962 9 H s
75 3.038959 3 C pz 547 -2.609781 23 H s
74 -2.109347 3 C py 101 -1.945877 4 C s
16 -1.715679 1 C py 537 1.680708 22 H s
227 1.675626 10 H s 237 -1.630551 11 H s
Vector 70 Occ=0.000000D+00 E= 1.252041D-01
MO Center= 8.0D-01, 3.1D-01, 1.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -4.871964 11 H s 131 3.306842 5 C px
227 3.233588 10 H s 547 3.155789 23 H s
286 3.018219 13 N s 132 -2.777174 5 C py
207 -2.581106 8 H s 103 2.492229 4 C py
73 2.484297 3 C px 315 2.369918 14 N s
Vector 71 Occ=0.000000D+00 E= 1.335798D-01
MO Center= -1.0D+00, 6.6D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -3.642762 23 H s 75 3.083075 3 C pz
188 2.801911 7 C s 217 2.681384 9 H s
537 2.187374 22 H s 227 -1.800920 10 H s
16 -1.786818 1 C py 207 -1.751163 8 H s
104 -1.737660 4 C pz 74 -1.615602 3 C py
Vector 72 Occ=0.000000D+00 E= 1.390202D-01
MO Center= 5.2D-01, 1.8D+00, -5.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -7.773564 10 H s 237 -5.296369 11 H s
189 -4.200818 7 C px 131 3.438065 5 C px
207 3.139551 8 H s 132 -2.881143 5 C py
16 -2.813337 1 C py 217 2.419427 9 H s
161 2.226792 6 C py 73 2.135798 3 C px
Vector 73 Occ=0.000000D+00 E= 1.420118D-01
MO Center= 2.3D-01, 7.9D-01, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -3.348801 8 H s 217 3.332302 9 H s
191 -1.969890 7 C pz 17 1.445413 1 C pz
547 -1.226909 23 H s 315 -1.201088 14 N s
160 1.087199 6 C px 188 0.976077 7 C s
286 -0.926431 13 N s 227 -0.804857 10 H s
Vector 74 Occ=0.000000D+00 E= 1.522683D-01
MO Center= -4.9D-01, 1.0D+00, -5.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.816917 7 C s 257 9.099466 12 N s
44 8.608360 2 C px 43 -5.719960 2 C s
16 5.614651 1 C py 315 5.488812 14 N s
101 5.317849 4 C s 14 4.896906 1 C s
190 4.072999 7 C py 74 3.776001 3 C py
Vector 75 Occ=0.000000D+00 E= 1.684441D-01
MO Center= 3.5D-01, -1.3D+00, -4.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.289924 13 N s 103 -9.750049 4 C py
188 5.302131 7 C s 45 -4.614086 2 C py
237 -3.505045 11 H s 315 -3.292219 14 N s
161 -2.997866 6 C py 72 2.720536 3 C s
43 2.474719 2 C s 344 2.453730 15 O s
Vector 76 Occ=0.000000D+00 E= 1.788952D-01
MO Center= 7.5D-01, 7.5D-01, -1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -11.182564 6 C px 44 -10.283768 2 C px
257 -9.880306 12 N s 315 8.821823 14 N s
227 -5.597992 10 H s 15 4.728796 1 C px
102 -4.386081 4 C px 46 -4.158663 2 C pz
161 -3.362126 6 C py 344 3.171938 15 O s
Vector 77 Occ=0.000000D+00 E= 1.820456D-01
MO Center= 5.5D-01, -1.1D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.424570 7 C s 101 8.123984 4 C s
16 7.039385 1 C py 14 6.784837 1 C s
257 -6.611242 12 N s 72 4.591158 3 C s
15 4.343104 1 C px 190 4.287326 7 C py
74 4.276538 3 C py 102 -4.267454 4 C px
Vector 78 Occ=0.000000D+00 E= 1.861903D-01
MO Center= -2.6D-01, 8.9D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.021224 7 C s 101 8.821463 4 C s
16 8.410808 1 C py 14 8.037001 1 C s
44 6.539600 2 C px 190 5.303737 7 C py
45 5.168597 2 C py 74 4.675558 3 C py
43 -3.790375 2 C s 103 2.617056 4 C py
Vector 79 Occ=0.000000D+00 E= 1.926605D-01
MO Center= 1.8D-01, 4.1D-02, -9.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.755850 7 C s 101 16.780151 4 C s
14 15.249566 1 C s 16 14.151376 1 C py
45 10.104689 2 C py 190 10.030600 7 C py
74 8.547397 3 C py 102 -6.058603 4 C px
72 6.055957 3 C s 43 -5.371457 2 C s
Vector 80 Occ=0.000000D+00 E= 1.991431D-01
MO Center= -2.9D-01, 1.0D+00, -2.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.785220 7 C s 101 9.542492 4 C s
14 7.558119 1 C s 286 -5.342426 13 N s
16 5.260882 1 C py 74 4.893262 3 C py
72 4.741127 3 C s 45 4.268572 2 C py
460 -4.074367 19 O s 103 -4.049600 4 C py
Vector 81 Occ=0.000000D+00 E= 2.036565D-01
MO Center= -1.7D-01, 1.0D+00, -9.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.614361 7 C s 101 6.588430 4 C s
14 6.091131 1 C s 46 -4.768447 2 C pz
207 -4.616073 8 H s 72 4.524002 3 C s
17 3.863459 1 C pz 16 3.855384 1 C py
74 3.719527 3 C py 73 -3.717375 3 C px
Vector 82 Occ=0.000000D+00 E= 2.142166D-01
MO Center= -6.6D-02, 1.8D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.335716 7 C s 101 -6.233047 4 C s
74 -5.892812 3 C py 43 5.558921 2 C s
286 5.372908 13 N s 16 -4.653280 1 C py
217 -4.390473 9 H s 14 -4.384746 1 C s
102 4.211505 4 C px 431 -3.491352 18 O s
Vector 83 Occ=0.000000D+00 E= 2.212863D-01
MO Center= -6.9D-01, -1.5D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.005139 7 C s 101 -9.389559 4 C s
14 -8.185335 1 C s 102 7.084294 4 C px
257 6.416166 12 N s 160 6.241457 6 C px
72 -5.557058 3 C s 45 -5.398547 2 C py
547 5.370998 23 H s 131 -5.366528 5 C px
Vector 84 Occ=0.000000D+00 E= 2.232663D-01
MO Center= -6.8D-01, -2.4D-01, 4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.586433 12 N s 188 7.377427 7 C s
73 7.010120 3 C px 44 -6.387190 2 C px
547 4.616146 23 H s 344 4.448823 15 O s
315 4.169515 14 N s 101 -3.895268 4 C s
14 -3.483514 1 C s 75 -3.028535 3 C pz
Vector 85 Occ=0.000000D+00 E= 2.236464D-01
MO Center= 2.5D-01, 1.3D+00, -1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.953312 7 C s 101 -6.986489 4 C s
16 -5.872739 1 C py 14 -5.630750 1 C s
44 -5.359368 2 C px 217 -4.711737 9 H s
74 -4.283683 3 C py 286 3.810817 13 N s
191 3.782820 7 C pz 104 3.685847 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.272900D-01
MO Center= -4.7D-02, 1.9D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.882314 7 C s 101 -11.814916 4 C s
14 -9.982921 1 C s 16 -8.006697 1 C py
74 -7.129941 3 C py 190 -6.238033 7 C py
315 6.096050 14 N s 75 6.057948 3 C pz
45 -5.091593 2 C py 73 4.768975 3 C px
Vector 87 Occ=0.000000D+00 E= 2.345379D-01
MO Center= -3.0D-01, -5.6D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.121494 7 C s 75 -6.895310 3 C pz
547 4.961920 23 H s 131 4.677955 5 C px
17 -3.815602 1 C pz 46 3.570471 2 C pz
101 3.280846 4 C s 237 -3.267155 11 H s
257 3.265782 12 N s 73 3.222836 3 C px
Vector 88 Occ=0.000000D+00 E= 2.402882D-01
MO Center= 2.5D-01, 5.8D-01, -1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.515603 7 C s 227 7.940459 10 H s
15 -7.937382 1 C px 14 -7.820812 1 C s
101 -7.457759 4 C s 16 -6.705883 1 C py
190 -5.834413 7 C py 74 -5.742317 3 C py
237 5.378071 11 H s 189 5.365506 7 C px
Vector 89 Occ=0.000000D+00 E= 2.440116D-01
MO Center= 3.9D-01, -6.8D-01, 2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.501358 13 N s 188 -12.498511 7 C s
103 9.418274 4 C py 161 6.087291 6 C py
402 -5.818824 17 O s 132 -5.079744 5 C py
257 -4.961062 12 N s 45 4.248294 2 C py
344 4.184040 15 O s 547 4.136156 23 H s
Vector 90 Occ=0.000000D+00 E= 2.446242D-01
MO Center= 8.7D-01, -2.3D-02, -4.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.911571 7 C s 373 5.109278 16 O s
131 5.028548 5 C px 237 -4.776029 11 H s
14 4.661648 1 C s 101 4.456050 4 C s
257 -4.207083 12 N s 75 -4.178822 3 C pz
104 4.151557 4 C pz 259 -3.953741 12 N py
Vector 91 Occ=0.000000D+00 E= 2.500159D-01
MO Center= 4.5D-02, -3.0D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.946086 7 C s 286 -11.967766 13 N s
45 -11.839035 2 C py 315 11.410864 14 N s
103 -8.724687 4 C py 160 -6.411290 6 C px
75 -5.859411 3 C pz 431 5.485857 18 O s
14 -5.030129 1 C s 161 -4.764879 6 C py
Vector 92 Occ=0.000000D+00 E= 2.558325D-01
MO Center= 2.1D-01, 1.2D+00, 1.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.582745 7 C s 16 14.514538 1 C py
101 9.796598 4 C s 14 8.178218 1 C s
44 8.095817 2 C px 43 -8.069063 2 C s
74 7.740501 3 C py 227 7.076324 10 H s
315 6.938018 14 N s 257 5.854354 12 N s
Vector 93 Occ=0.000000D+00 E= 2.565390D-01
MO Center= 1.9D-01, 5.7D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.005541 7 C s 16 -14.884055 1 C py
101 -13.385711 4 C s 14 -10.652955 1 C s
43 7.469050 2 C s 44 -7.361611 2 C px
75 6.938019 3 C pz 102 6.882147 4 C px
46 -6.732319 2 C pz 45 -6.637191 2 C py
Vector 94 Occ=0.000000D+00 E= 2.665685D-01
MO Center= 1.8D-01, 7.5D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -12.273164 14 N s 373 -6.841106 16 O s
257 6.004094 12 N s 259 5.889540 12 N py
160 4.581758 6 C px 133 -4.509044 5 C pz
489 4.240911 20 O s 162 3.940955 6 C pz
104 3.677327 4 C pz 132 3.527852 5 C py
Vector 95 Occ=0.000000D+00 E= 2.731602D-01
MO Center= 7.7D-01, 4.4D-01, -6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.897057 7 C s 315 -13.358873 14 N s
160 11.342791 6 C px 257 -8.543863 12 N s
15 -8.153992 1 C px 16 -8.099664 1 C py
101 -7.496638 4 C s 43 7.395114 2 C s
131 -6.955444 5 C px 102 6.493545 4 C px
Vector 96 Occ=0.000000D+00 E= 2.782709D-01
MO Center= 5.6D-02, 6.2D-01, -8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.110463 1 C px 44 8.039099 2 C px
102 6.023005 4 C px 45 5.990835 2 C py
259 -5.747594 12 N py 460 -5.562354 19 O s
72 -5.438093 3 C s 317 5.249187 14 N py
131 -5.200246 5 C px 315 5.181270 14 N s
Vector 97 Occ=0.000000D+00 E= 2.840695D-01
MO Center= 6.7D-01, 4.8D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.204870 7 C s 287 7.074717 13 N px
17 6.743783 1 C pz 431 5.782975 18 O s
402 -5.328131 17 O s 46 -4.762698 2 C pz
162 -4.759771 6 C pz 14 3.921552 1 C s
102 -3.904984 4 C px 45 3.580009 2 C py
Vector 98 Occ=0.000000D+00 E= 2.884035D-01
MO Center= 5.0D-02, -5.9D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.769969 7 C s 16 15.880940 1 C py
74 14.992555 3 C py 101 12.609827 4 C s
103 -9.121059 4 C py 286 -8.801678 13 N s
14 8.122017 1 C s 43 -7.094354 2 C s
161 -6.617988 6 C py 402 6.410865 17 O s
Vector 99 Occ=0.000000D+00 E= 2.913369D-01
MO Center= 3.6D-02, 8.2D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -17.751434 12 N s 315 -14.458594 14 N s
188 12.602006 7 C s 160 10.330440 6 C px
43 8.728151 2 C s 16 -7.550207 1 C py
102 6.694208 4 C px 131 -6.471514 5 C px
15 -5.896893 1 C px 17 -5.669651 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.940354D-01
MO Center= -2.4D-01, -1.1D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.308755 13 N s 103 9.305288 4 C py
188 7.328323 7 C s 74 -6.222514 3 C py
132 -5.241535 5 C py 161 5.219523 6 C py
16 -4.985725 1 C py 44 -4.814957 2 C px
101 -4.354258 4 C s 75 4.296274 3 C pz
Vector 101 Occ=0.000000D+00 E= 2.995052D-01
MO Center= 5.6D-02, -1.4D-02, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -14.569211 1 C py 161 14.206058 6 C py
188 12.649374 7 C s 74 -12.456721 3 C py
315 -11.095309 14 N s 43 9.436531 2 C s
101 -8.298071 4 C s 44 -7.917461 2 C px
103 7.034484 4 C py 257 -6.916061 12 N s
Vector 102 Occ=0.000000D+00 E= 3.030089D-01
MO Center= -4.4D-02, 5.0D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.706652 7 C s 14 -22.038763 1 C s
101 -20.845784 4 C s 286 16.552447 13 N s
16 -14.692495 1 C py 44 -14.670031 2 C px
45 -13.799856 2 C py 190 -12.481262 7 C py
102 10.199746 4 C px 257 -9.240459 12 N s
Vector 103 Occ=0.000000D+00 E= 3.043755D-01
MO Center= 1.3D-01, 7.8D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.397235 7 C s 101 13.714681 4 C s
16 12.188231 1 C py 14 12.080279 1 C s
74 9.370692 3 C py 17 8.124719 1 C pz
162 -6.933229 6 C pz 190 6.337940 7 C py
44 6.181954 2 C px 73 -5.838299 3 C px
Vector 104 Occ=0.000000D+00 E= 3.108775D-01
MO Center= -3.5D-01, 7.5D-01, -9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -30.316002 12 N s 44 -25.633388 2 C px
160 -22.501621 6 C px 315 18.486553 14 N s
45 15.215084 2 C py 15 13.885369 1 C px
188 -11.336900 7 C s 102 -10.773143 4 C px
373 10.616753 16 O s 161 -6.514318 6 C py
Vector 105 Occ=0.000000D+00 E= 3.210772D-01
MO Center= 6.3D-01, 3.5D-01, 3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 18.613388 6 C py 188 -17.782686 7 C s
132 -15.665122 5 C py 317 -14.145648 14 N py
287 -12.459515 13 N px 460 10.816092 19 O s
103 10.445539 4 C py 45 9.476671 2 C py
15 9.176041 1 C px 431 -9.013675 18 O s
Vector 106 Occ=0.000000D+00 E= 3.249545D-01
MO Center= -1.1D-01, -4.7D-01, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.024400 7 C s 101 -22.042764 4 C s
16 -20.065470 1 C py 103 -18.726236 4 C py
286 -17.207599 13 N s 14 -16.567011 1 C s
45 -16.523863 2 C py 190 -11.949688 7 C py
257 9.557993 12 N s 315 9.535263 14 N s
Vector 107 Occ=0.000000D+00 E= 3.278023D-01
MO Center= -1.6D-01, 1.4D-01, 6.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -13.017278 6 C px 315 12.381880 14 N s
15 11.028000 1 C px 74 10.817987 3 C py
259 10.091026 12 N py 344 8.436279 15 O s
188 -8.350738 7 C s 286 -7.587712 13 N s
46 -7.550715 2 C pz 373 -7.377280 16 O s
Vector 108 Occ=0.000000D+00 E= 3.331313D-01
MO Center= 8.5D-01, -3.4D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.199151 7 C s 16 -19.683508 1 C py
101 -17.530511 4 C s 286 -14.748133 13 N s
103 -14.014152 4 C py 14 -13.967676 1 C s
44 -9.891770 2 C px 45 -8.814509 2 C py
190 -8.187991 7 C py 74 -7.140782 3 C py
Vector 109 Occ=0.000000D+00 E= 3.353175D-01
MO Center= -4.0D-01, 4.7D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.008448 7 C s 45 -7.618980 2 C py
257 7.097983 12 N s 16 -5.220279 1 C py
315 5.157843 14 N s 101 -4.979662 4 C s
15 4.881106 1 C px 14 -4.798740 1 C s
160 -4.688332 6 C px 17 4.573527 1 C pz
Vector 110 Occ=0.000000D+00 E= 3.402991D-01
MO Center= 3.8D-01, 3.7D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.180907 12 N s 188 -10.145262 7 C s
16 9.514622 1 C py 43 -7.246843 2 C s
44 6.235485 2 C px 161 -5.004099 6 C py
315 4.777757 14 N s 286 4.226925 13 N s
101 4.161425 4 C s 159 -3.928265 6 C s
Vector 111 Occ=0.000000D+00 E= 3.483084D-01
MO Center= -9.0D-02, 4.7D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.383918 12 N s 315 -10.097461 14 N s
43 5.821322 2 C s 286 -5.366308 13 N s
188 4.432292 7 C s 159 4.198697 6 C s
44 -4.094123 2 C px 162 -3.822050 6 C pz
103 -3.604200 4 C py 72 3.080695 3 C s
Vector 112 Occ=0.000000D+00 E= 3.531492D-01
MO Center= 7.7D-02, 1.1D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.577305 12 N s 286 11.257386 13 N s
44 9.226174 2 C px 17 5.729612 1 C pz
315 4.787166 14 N s 162 -4.386728 6 C pz
15 -4.281858 1 C px 46 -4.120705 2 C pz
43 -4.114316 2 C s 39 -3.984403 2 C s
Vector 113 Occ=0.000000D+00 E= 3.602749D-01
MO Center= -5.6D-02, -9.6D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -8.715288 2 C px 257 -8.189469 12 N s
188 5.599074 7 C s 286 -4.846134 13 N s
104 4.255955 4 C pz 74 -3.958990 3 C py
75 -3.311936 3 C pz 160 -2.950459 6 C px
73 2.762939 3 C px 287 2.629807 13 N px
Vector 114 Occ=0.000000D+00 E= 3.639835D-01
MO Center= 6.0D-01, 4.1D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.011576 7 C s 16 15.494875 1 C py
101 13.051385 4 C s 14 9.925165 1 C s
43 -7.689172 2 C s 74 7.402456 3 C py
102 -6.789173 4 C px 45 6.599949 2 C py
161 -5.072266 6 C py 190 4.641045 7 C py
Vector 115 Occ=0.000000D+00 E= 3.705527D-01
MO Center= -1.8D-01, -2.9D-02, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.984359 7 C s 44 -9.437816 2 C px
315 6.473090 14 N s 160 -6.315545 6 C px
257 -5.544999 12 N s 14 -5.026175 1 C s
15 4.515477 1 C px 258 4.260262 12 N px
344 3.940391 15 O s 16 -3.853442 1 C py
Vector 116 Occ=0.000000D+00 E= 3.741817D-01
MO Center= -1.1D-03, -6.3D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.476169 13 N s 131 5.451984 5 C px
17 -5.082194 1 C pz 257 4.668564 12 N s
46 4.551497 2 C pz 317 3.670099 14 N py
160 -3.657608 6 C px 132 3.600922 5 C py
402 -3.211931 17 O s 162 3.194491 6 C pz
Vector 117 Occ=0.000000D+00 E= 3.792253D-01
MO Center= 1.2D-01, 1.2D-01, 9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.343193 2 C px 132 -7.016442 5 C py
315 5.086639 14 N s 75 -4.992921 3 C pz
74 4.934889 3 C py 188 -4.888037 7 C s
103 4.851728 4 C py 286 4.815967 13 N s
15 -4.808974 1 C px 160 4.466592 6 C px
Vector 118 Occ=0.000000D+00 E= 3.834091D-01
MO Center= -3.4D-01, -1.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.892273 7 C s 315 -6.932106 14 N s
45 6.005153 2 C py 15 5.801345 1 C px
74 -5.356116 3 C py 287 4.622627 13 N px
257 4.351210 12 N s 101 3.812977 4 C s
489 3.557881 20 O s 317 3.187695 14 N py
Vector 119 Occ=0.000000D+00 E= 3.899448D-01
MO Center= 3.8D-01, -2.4D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.872866 7 C s 101 -26.230563 4 C s
14 -22.810940 1 C s 16 -19.691056 1 C py
45 -13.297657 2 C py 74 -12.433690 3 C py
190 -11.800804 7 C py 72 -10.676063 3 C s
130 -8.162441 5 C s 286 7.870699 13 N s
Vector 120 Occ=0.000000D+00 E= 3.925545D-01
MO Center= -4.1D-01, 1.8D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.417536 7 C s 257 -12.693828 12 N s
101 10.109355 4 C s 132 8.714517 5 C py
103 -8.253719 4 C py 14 7.635315 1 C s
286 -7.247044 13 N s 16 6.722549 1 C py
161 -6.700344 6 C py 72 6.212515 3 C s
Vector 121 Occ=0.000000D+00 E= 4.068154D-01
MO Center= -4.4D-01, -2.3D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 13.701555 1 C px 101 12.311038 4 C s
188 -11.545240 7 C s 16 11.299078 1 C py
74 9.375129 3 C py 72 8.719862 3 C s
14 8.641608 1 C s 259 7.452647 12 N py
160 -6.825209 6 C px 44 -6.694533 2 C px
Vector 122 Occ=0.000000D+00 E= 4.084141D-01
MO Center= -2.8D-01, -6.1D-01, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -14.180503 4 C py 74 11.634836 3 C py
132 11.584001 5 C py 161 -10.756536 6 C py
45 -10.153150 2 C py 188 9.504135 7 C s
75 -9.386593 3 C pz 259 8.641337 12 N py
160 -6.308272 6 C px 104 5.618460 4 C pz
Vector 123 Occ=0.000000D+00 E= 4.112960D-01
MO Center= -4.2D-01, 5.2D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.889153 7 C s 259 -6.933438 12 N py
257 6.566944 12 N s 72 -6.282248 3 C s
101 -4.922514 4 C s 286 4.783371 13 N s
344 -4.691284 15 O s 547 4.514763 23 H s
102 4.502995 4 C px 44 4.297745 2 C px
Vector 124 Occ=0.000000D+00 E= 4.144568D-01
MO Center= -7.8D-01, -6.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.462857 7 C s 257 9.371891 12 N s
16 8.414357 1 C py 101 7.550604 4 C s
43 -7.415231 2 C s 103 7.088697 4 C py
45 6.785746 2 C py 287 -6.650412 13 N px
15 6.134780 1 C px 46 5.821223 2 C pz
Vector 125 Occ=0.000000D+00 E= 4.202018D-01
MO Center= 4.2D-01, 1.3D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -6.567442 13 N px 14 -6.233508 1 C s
102 5.673953 4 C px 131 -5.610386 5 C px
257 5.173726 12 N s 75 5.166248 3 C pz
16 -5.157174 1 C py 317 4.561627 14 N py
15 -4.531296 1 C px 431 -4.468264 18 O s
Vector 126 Occ=0.000000D+00 E= 4.230233D-01
MO Center= -3.2D-01, -2.3D-01, -7.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.302585 3 C py 102 -7.215261 4 C px
103 -7.185079 4 C py 287 6.952832 13 N px
317 6.423403 14 N py 131 6.236372 5 C px
259 6.139982 12 N py 132 6.060512 5 C py
45 -5.819210 2 C py 188 -5.749319 7 C s
Vector 127 Occ=0.000000D+00 E= 4.289289D-01
MO Center= 9.0D-01, 5.6D-01, -2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.659438 7 C s 160 13.733262 6 C px
45 -12.852701 2 C py 14 -12.544549 1 C s
102 11.809400 4 C px 101 -11.585463 4 C s
131 -11.309029 5 C px 15 -10.709383 1 C px
16 -7.931042 1 C py 287 -6.073347 13 N px
Vector 128 Occ=0.000000D+00 E= 4.329547D-01
MO Center= 3.1D-01, -9.2D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -18.429500 1 C py 188 16.856012 7 C s
101 -11.373897 4 C s 44 -10.052588 2 C px
104 9.179202 4 C pz 14 -8.100989 1 C s
131 6.818059 5 C px 43 6.501315 2 C s
289 -6.130883 13 N pz 17 5.243902 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.388730D-01
MO Center= -3.3D-01, -1.4D-01, 2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.996921 13 N px 44 -6.765031 2 C px
431 6.357275 18 O s 73 5.750831 3 C px
102 -5.144104 4 C px 258 4.920761 12 N px
132 4.667133 5 C py 45 4.462819 2 C py
188 -4.385644 7 C s 402 -4.328349 17 O s
Vector 130 Occ=0.000000D+00 E= 4.406954D-01
MO Center= -6.6D-01, -5.2D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.757026 7 C s 16 12.851176 1 C py
101 9.423406 4 C s 44 8.268996 2 C px
14 7.780277 1 C s 17 -6.034709 1 C pz
103 5.981017 4 C py 317 -5.846108 14 N py
45 4.825220 2 C py 43 -4.824497 2 C s
Vector 131 Occ=0.000000D+00 E= 4.444368D-01
MO Center= 6.5D-01, 2.4D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -20.057777 1 C py 161 13.373354 6 C py
188 10.551811 7 C s 102 9.638663 4 C px
101 -9.032516 4 C s 132 -9.015795 5 C py
43 8.142672 2 C s 317 -7.053115 14 N py
74 -6.916736 3 C py 287 -6.687764 13 N px
Vector 132 Occ=0.000000D+00 E= 4.493959D-01
MO Center= 6.4D-01, 6.1D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.436409 1 C py 161 -8.486786 6 C py
132 7.277813 5 C py 15 7.175899 1 C px
44 -7.041309 2 C px 160 -5.982114 6 C px
317 5.114970 14 N py 162 -5.081535 6 C pz
318 5.011304 14 N pz 188 4.968082 7 C s
Vector 133 Occ=0.000000D+00 E= 4.524289D-01
MO Center= -7.0D-01, 2.3D-01, -5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.845638 7 C s 45 -14.383563 2 C py
131 9.995679 5 C px 259 8.347669 12 N py
101 -7.727684 4 C s 103 -7.457206 4 C py
14 -7.118783 1 C s 161 -5.625013 6 C py
190 -5.608544 7 C py 344 5.453811 15 O s
Vector 134 Occ=0.000000D+00 E= 4.571269D-01
MO Center= -2.4D-01, 2.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.259739 7 C s 15 -14.003439 1 C px
16 -12.337068 1 C py 101 -10.493030 4 C s
74 -9.510755 3 C py 43 7.445587 2 C s
14 -7.377137 1 C s 160 6.919002 6 C px
258 -6.527939 12 N px 316 -5.761377 14 N px
Vector 135 Occ=0.000000D+00 E= 4.582470D-01
MO Center= -2.3D-01, 3.6D-01, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.629320 1 C px 44 -13.527109 2 C px
160 -9.704214 6 C px 317 -9.078877 14 N py
161 8.511094 6 C py 132 -8.485445 5 C py
188 8.179606 7 C s 258 8.040297 12 N px
103 7.622181 4 C py 344 6.034994 15 O s
Vector 136 Occ=0.000000D+00 E= 4.656335D-01
MO Center= -4.7D-01, -2.0D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -41.404452 7 C s 16 22.386905 1 C py
101 21.884729 4 C s 14 17.080914 1 C s
74 13.052045 3 C py 43 -12.207857 2 C s
73 -12.109333 3 C px 132 10.193688 5 C py
102 -9.116188 4 C px 44 7.969980 2 C px
Vector 137 Occ=0.000000D+00 E= 4.685409D-01
MO Center= 2.8D-01, -2.4D-01, 9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -11.840212 6 C px 15 10.339997 1 C px
103 -9.990589 4 C py 132 9.613568 5 C py
44 -7.960766 2 C px 258 7.743273 12 N px
131 6.655626 5 C px 288 5.953053 13 N py
286 5.947790 13 N s 102 -5.820773 4 C px
Vector 138 Occ=0.000000D+00 E= 4.741868D-01
MO Center= -3.3D-01, 4.4D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -9.868568 3 C py 16 -8.692208 1 C py
45 8.195338 2 C py 316 6.196612 14 N px
160 -5.683263 6 C px 227 -5.534970 10 H s
188 5.430398 7 C s 103 4.709802 4 C py
101 -4.484535 4 C s 17 4.432153 1 C pz
Vector 139 Occ=0.000000D+00 E= 4.773096D-01
MO Center= -9.0D-01, 3.1D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.809470 7 C s 101 14.161303 4 C s
16 12.866399 1 C py 14 9.827355 1 C s
45 7.493185 2 C py 286 -6.974067 13 N s
259 -6.513980 12 N py 103 6.287609 4 C py
131 -6.156428 5 C px 190 5.071638 7 C py
Vector 140 Occ=0.000000D+00 E= 4.794166D-01
MO Center= 5.4D-01, 6.5D-01, -2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -16.801928 14 N py 161 15.422416 6 C py
132 -13.049912 5 C py 188 -11.212138 7 C s
15 9.621755 1 C px 103 9.520224 4 C py
489 -9.068960 20 O s 460 7.640122 19 O s
257 5.839422 12 N s 126 5.124214 5 C s
Vector 141 Occ=0.000000D+00 E= 4.888010D-01
MO Center= -3.2D-01, -1.8D+00, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.135228 4 C py 288 -10.592697 13 N py
188 -10.282157 7 C s 16 9.001694 1 C py
101 8.350168 4 C s 431 -7.406774 18 O s
132 -5.807639 5 C py 45 4.950417 2 C py
97 4.851095 4 C s 14 4.333946 1 C s
Vector 142 Occ=0.000000D+00 E= 4.958804D-01
MO Center= 9.4D-01, -3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -11.433450 14 N s 188 11.215570 7 C s
16 -9.140554 1 C py 160 8.426715 6 C px
316 -8.092270 14 N px 101 -7.415575 4 C s
45 -7.230418 2 C py 155 -7.199108 6 C s
259 6.278408 12 N py 14 -5.974992 1 C s
Vector 143 Occ=0.000000D+00 E= 4.994510D-01
MO Center= -1.1D-01, 3.7D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -14.307660 3 C py 103 13.163812 4 C py
45 10.357775 2 C py 75 8.624703 3 C pz
288 -7.427966 13 N py 44 -7.201975 2 C px
46 -6.578306 2 C pz 16 -6.459363 1 C py
161 6.404242 6 C py 131 -5.916563 5 C px
Vector 144 Occ=0.000000D+00 E= 5.005030D-01
MO Center= -3.0D-01, 7.7D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 14.023645 4 C px 188 13.967057 7 C s
44 13.080113 2 C px 287 -12.644697 13 N px
45 -11.468403 2 C py 15 -9.953568 1 C px
160 9.293757 6 C px 73 -8.437366 3 C px
74 8.136455 3 C py 431 -7.474157 18 O s
center of mass
--------------
x = 0.00423491 y = -0.06566558 z = 0.01180258
moments of inertia (a.u.)
------------------
3821.967515092721 -127.197820672359 -781.158070954535
-127.197820672359 3584.099399532605 158.827018469705
-781.158070954535 158.827018469705 6782.397090823662
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.007247 -0.037045 -0.037045 0.066843
1 0 1 0 1.059089 1.411457 1.411457 -1.763826
1 0 0 1 -0.270027 0.030106 0.030106 -0.330238
2 2 0 0 -108.076359 -884.347578 -884.347578 1660.618796
2 1 1 0 -1.166438 -35.971945 -35.971945 70.777453
2 1 0 1 -7.586953 -202.461866 -202.461866 397.336779
2 0 2 0 -104.446271 -960.665674 -960.665674 1816.885076
2 0 1 1 -0.694600 42.661757 42.661757 -86.018113
2 0 0 2 -72.299458 -120.180725 -120.180725 168.061992
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.357350 2.604595 -0.137789 -0.000424 0.001583 -0.000111
2 C -1.930063 1.340322 -0.499622 -0.003579 0.004476 -0.002596
3 C -2.292229 -1.506900 -0.420519 0.002034 0.001583 -0.001846
4 C 0.104019 -2.771648 0.324920 -0.003253 -0.001405 -0.000314
5 C 2.277716 -1.533268 0.807685 0.001965 0.004534 0.001818
6 C 2.483198 1.106155 0.575474 0.003984 -0.004245 0.003581
7 C 0.663167 5.390024 -0.593077 0.001204 0.000850 0.003513
8 H 2.235690 5.674759 -1.892199 -0.001191 -0.000097 -0.001415
9 H 1.171867 6.377249 1.141361 0.000339 0.000450 -0.000068
10 H -1.052124 6.198451 -1.357643 -0.002022 -0.000062 -0.000471
11 H 3.928757 -2.589692 1.378445 0.001785 -0.000259 0.000711
12 N -4.290245 2.601174 -0.819217 -0.004285 -0.000285 -0.004252
13 N 0.071260 -5.462524 0.639127 0.001629 -0.000205 -0.004683
14 N 4.943221 2.084725 1.068984 0.004436 0.001110 -0.000009
15 O -6.129856 1.249507 -1.277423 0.003323 -0.003211 0.000332
16 O -4.491181 4.904298 -0.560250 0.003526 -0.001828 -0.000302
17 O 2.043817 -6.552091 1.185843 -0.002690 0.001485 0.001175
18 O -1.949897 -6.561482 0.396177 0.001182 -0.002774 -0.000436
19 O 5.352393 4.376753 1.034543 0.001533 0.000728 0.000366
20 O 6.611608 0.541000 1.559623 -0.006667 -0.001713 -0.001023
21 O -3.197660 -2.547850 -2.754929 -0.009425 -0.007259 0.004381
22 H -3.450735 -1.111483 -3.839316 0.003100 0.005619 -0.000148
23 H -3.728995 -1.933490 1.005766 0.003498 0.000925 0.001797
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1114.12 |
----------------------------------------
| WALL | 0.29 | 1115.94 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -960.24598346 -4.6D-03 0.00533 0.00174 0.06221 0.28111 31805.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39622 0.00264
2 Stretch 1 6 1.42714 0.00517
3 Stretch 1 7 1.50229 0.00069
4 Stretch 2 3 1.51940 0.00001
5 Stretch 2 12 1.42607 -0.00423
6 Stretch 3 4 1.48710 -0.00033
7 Stretch 3 21 1.43492 -0.00090
8 Stretch 3 23 1.09484 -0.00138
9 Stretch 4 5 1.34827 0.00406
10 Stretch 4 13 1.43373 0.00103
11 Stretch 5 6 1.40633 -0.00209
12 Stretch 5 11 1.08032 0.00178
13 Stretch 6 14 1.42513 -0.00071
14 Stretch 7 8 1.08985 -0.00003
15 Stretch 7 9 1.08986 0.00024
16 Stretch 7 10 1.08195 0.00185
17 Stretch 12 15 1.23210 -0.00083
18 Stretch 12 16 1.23104 -0.00215
19 Stretch 13 17 1.22708 -0.00271
20 Stretch 13 18 1.22420 0.00033
21 Stretch 14 19 1.23220 0.00098
22 Stretch 14 20 1.23053 -0.00386
23 Stretch 21 22 0.96175 0.00410
24 Bend 1 2 3 125.50197 0.00081
25 Bend 1 2 12 123.45956 0.00293
26 Bend 1 6 5 120.92942 -0.00075
27 Bend 1 6 14 124.51398 0.00448
28 Bend 1 7 8 108.60618 0.00008
29 Bend 1 7 9 111.21461 0.00065
30 Bend 1 7 10 110.94964 -0.00095
31 Bend 2 1 6 116.96264 -0.00168
32 Bend 2 1 7 122.78833 -0.00096
33 Bend 2 3 4 110.24541 0.00071
34 Bend 2 3 21 113.52022 -0.00112
35 Bend 2 3 23 108.12229 -0.00009
36 Bend 2 12 15 116.34002 -0.00240
37 Bend 2 12 16 121.71190 -0.00081
38 Bend 3 2 12 110.90089 -0.00373
39 Bend 3 4 5 123.98564 -0.00012
40 Bend 3 4 13 117.86810 0.00115
41 Bend 3 21 22 104.87783 -0.00410
42 Bend 4 3 21 109.89597 0.00156
43 Bend 4 3 23 108.45057 -0.00057
44 Bend 4 5 6 122.14985 0.00105
45 Bend 4 5 11 119.43452 -0.00012
46 Bend 4 13 17 118.92910 -0.00117
47 Bend 4 13 18 118.04629 0.00234
48 Bend 5 4 13 118.10396 -0.00103
49 Bend 5 6 14 114.55039 -0.00374
50 Bend 6 1 7 120.17540 0.00265
51 Bend 6 5 11 118.41387 -0.00094
52 Bend 6 14 19 121.02874 0.00355
53 Bend 6 14 20 116.92465 -0.00533
54 Bend 8 7 9 106.04286 0.00021
55 Bend 8 7 10 110.48847 -0.00007
56 Bend 9 7 10 109.42696 0.00015
57 Bend 15 12 16 121.89754 0.00322
58 Bend 17 13 18 123.00790 -0.00118
59 Bend 19 14 20 122.03956 0.00178
60 Bend 21 3 23 106.40628 -0.00057
61 Torsion 1 2 3 4 4.97681 -0.00080
62 Torsion 1 2 3 21 -118.81070 -0.00258
63 Torsion 1 2 3 23 123.37809 -0.00113
64 Torsion 1 2 12 15 175.64455 -0.00002
65 Torsion 1 2 12 16 -6.89499 0.00025
66 Torsion 1 6 5 4 1.35837 -0.00019
67 Torsion 1 6 5 11 -179.12706 -0.00044
68 Torsion 1 6 14 19 3.98702 0.00021
69 Torsion 1 6 14 20 -176.95963 -0.00005
70 Torsion 2 1 6 5 2.21709 0.00020
71 Torsion 2 1 6 14 -178.73943 -0.00016
72 Torsion 2 1 7 8 -126.05274 0.00074
73 Torsion 2 1 7 9 117.62151 0.00008
74 Torsion 2 1 7 10 -4.42790 0.00010
75 Torsion 2 3 4 5 -1.11823 0.00093
76 Torsion 2 3 4 13 176.46692 0.00107
77 Torsion 2 3 21 22 -2.89564 0.00159
78 Torsion 3 2 1 6 -5.60740 0.00031
79 Torsion 3 2 1 7 171.27272 0.00062
80 Torsion 3 2 12 15 -8.41266 0.00016
81 Torsion 3 2 12 16 169.04780 0.00043
82 Torsion 3 4 5 6 -1.79809 -0.00056
83 Torsion 3 4 5 11 178.69215 -0.00030
84 Torsion 3 4 13 17 178.02022 0.00092
85 Torsion 3 4 13 18 -3.42137 0.00046
86 Torsion 4 3 2 12 -170.86523 -0.00108
87 Torsion 4 3 21 22 -126.87327 0.00028
88 Torsion 4 5 6 14 -177.77515 0.00007
89 Torsion 5 4 3 21 124.74382 0.00112
90 Torsion 5 4 3 23 -119.31805 0.00097
91 Torsion 5 4 13 17 -4.24969 0.00106
92 Torsion 5 4 13 18 174.30872 0.00061
93 Torsion 5 6 1 7 -174.74905 0.00001
94 Torsion 5 6 14 19 -176.91502 -0.00012
95 Torsion 5 6 14 20 2.13832 -0.00038
96 Torsion 6 1 2 12 169.73559 0.00035
97 Torsion 6 1 7 8 50.73052 0.00093
98 Torsion 6 1 7 9 -65.59524 0.00026
99 Torsion 6 1 7 10 172.35535 0.00029
100 Torsion 6 5 4 13 -179.37795 -0.00075
101 Torsion 7 1 2 12 -13.38429 0.00067
102 Torsion 7 1 6 14 4.29443 -0.00035
103 Torsion 11 5 4 13 1.11229 -0.00049
104 Torsion 11 5 6 14 1.73942 -0.00018
105 Torsion 12 2 3 21 65.34726 -0.00286
106 Torsion 12 2 3 23 -52.46395 -0.00142
107 Torsion 13 4 3 21 -57.67103 0.00126
108 Torsion 13 4 3 23 58.26710 0.00111
109 Torsion 22 21 3 23 115.90582 0.00046
Restricting large step in mode 1 eval= 1.4D-02 step=-3.7D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.03122E-07
Largest S eigenvalue : 5.48983E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.03D-07 6.01D-07 8.75D-07 9.70D-07 2.16D-06 5.49D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 31558.8
Time prior to 1st pass: 31558.8
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685059
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2386306224 -2.23D+03 9.12D-04 6.43D-02 31919.6
d= 0,ls=0.0,diis 2 -960.2469486816 -8.32D-03 1.69D-04 2.64D-03 32279.0
d= 0,ls=0.0,diis 3 -960.2461393059 8.09D-04 1.22D-04 1.18D-02 32638.3
d= 0,ls=0.0,diis 4 -960.2472129764 -1.07D-03 2.82D-05 2.58D-04 32997.8
d= 0,ls=0.0,diis 5 -960.2472344335 -2.15D-05 1.20D-05 5.64D-05 33357.1
d= 0,ls=0.0,diis 6 -960.2472403640 -5.93D-06 3.15D-06 3.75D-06 33716.2
d= 0,ls=0.0,diis 7 -960.2472406463 -2.82D-07 1.59D-06 1.14D-06 34075.6
Total DFT energy = -960.247240646280
One electron energy = -3853.891760936976
Coulomb energy = 1744.065951069705
Exchange-Corr. energy = -120.191397360503
Nuclear repulsion energy = 1269.769966581494
Numeric. integr. density = 126.000026722061
Total iterative time = 2516.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011195D+01
MO Center= 3.6D-01, 2.8D+00, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565128 7 C s 176 0.454879 7 C s
Vector 18 Occ=2.000000D+00 E=-1.140569D+00
MO Center= -1.1D-01, -3.0D+00, 3.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.385870 13 N s 423 -0.261920 18 O s
394 -0.252864 17 O s
Vector 19 Occ=2.000000D+00 E=-1.139808D+00
MO Center= -2.4D+00, 1.3D+00, -4.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.383412 12 N s 336 0.261085 15 O s
365 0.253717 16 O s
Vector 20 Occ=2.000000D+00 E=-1.136608D+00
MO Center= 2.8D+00, 1.2D+00, 6.0D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391698 14 N s 452 0.264538 19 O s
481 0.259760 20 O s 456 0.152717 19 O s
Vector 21 Occ=2.000000D+00 E=-9.626426D-01
MO Center= -6.9D-01, -2.0D+00, -7.6D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.295160 17 O s 423 0.278282 18 O s
398 -0.213174 17 O s 427 0.200581 18 O s
510 0.188568 21 O s 279 -0.167305 13 N px
365 -0.162849 16 O s
Vector 22 Occ=2.000000D+00 E=-9.590411D-01
MO Center= -1.7D+00, -2.2D-02, -2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.291580 16 O s 336 0.275439 15 O s
369 -0.211870 16 O s 340 0.200185 15 O s
423 -0.199010 18 O s 394 0.193691 17 O s
Vector 23 Occ=2.000000D+00 E=-9.551307D-01
MO Center= 2.9D+00, 1.3D+00, 6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.355255 20 O s 452 -0.354063 19 O s
456 -0.261023 19 O s 485 0.259371 20 O s
309 -0.192413 14 N py
Vector 24 Occ=2.000000D+00 E=-9.439378D-01
MO Center= -1.7D+00, -7.7D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.440549 21 O s 514 0.303572 21 O s
336 -0.165487 15 O s 64 0.151748 3 C s
506 -0.150056 21 O s
Vector 25 Occ=2.000000D+00 E=-8.096417D-01
MO Center= 3.7D-01, 1.8D-01, 7.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.246591 6 C s 6 0.214214 1 C s
122 0.191811 5 C s 93 0.184449 4 C s
35 0.181221 2 C s
Vector 26 Occ=2.000000D+00 E=-7.492566D-01
MO Center= -2.0D-01, -5.7D-01, 6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.278328 4 C s 35 0.183302 2 C s
6 0.180546 1 C s 122 -0.155633 5 C s
Vector 27 Occ=2.000000D+00 E=-7.353802D-01
MO Center= 2.6D-01, 4.6D-01, 7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.243087 6 C s 35 0.215044 2 C s
Vector 28 Occ=2.000000D+00 E=-6.676441D-01
MO Center= 1.5D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.293575 7 C s 6 -0.218694 1 C s
Vector 29 Occ=2.000000D+00 E=-6.305698D-01
MO Center= 4.9D-01, -5.3D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.209988 13 N s 122 0.185023 5 C s
307 -0.176255 14 N s 188 -0.150792 7 C s
Vector 30 Occ=2.000000D+00 E=-6.114698D-01
MO Center= -4.8D-01, -4.4D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.326899 3 C s 122 -0.243601 5 C s
Vector 31 Occ=2.000000D+00 E=-5.728195D-01
MO Center= 1.2D-01, 9.2D-01, -9.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279985 7 C s 6 -0.219574 1 C s
Vector 32 Occ=2.000000D+00 E=-5.004633D-01
MO Center= 3.3D-02, 9.8D-01, -1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.209457 14 N s 249 0.204882 12 N s
151 0.170534 6 C s 485 0.169636 20 O s
340 -0.169434 15 O s 481 0.168249 20 O s
336 -0.167397 15 O s 369 -0.159506 16 O s
35 -0.153722 2 C s
Vector 33 Occ=2.000000D+00 E=-4.894804D-01
MO Center= -1.1D-01, -3.5D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.199260 13 N s 369 0.168344 16 O s
398 -0.164601 17 O s 93 -0.163668 4 C s
427 -0.158433 18 O s 423 -0.157778 18 O s
394 -0.156768 17 O s 365 0.154053 16 O s
456 0.152011 19 O s
Vector 34 Occ=2.000000D+00 E=-4.650563D-01
MO Center= 2.0D-01, -1.1D+00, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.243948 7 C s 16 -0.170009 1 C py
398 0.168655 17 O s 427 0.165500 18 O s
280 0.162566 13 N py 394 0.159433 17 O s
423 0.151828 18 O s
Vector 35 Occ=2.000000D+00 E=-4.473766D-01
MO Center= -3.1D-01, -4.8D-01, -2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.140606 21 O pz 281 0.131268 13 N pz
Vector 36 Occ=2.000000D+00 E=-4.404587D-01
MO Center= -6.8D-01, 5.9D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.241390 7 C s 252 -0.229697 12 N pz
Vector 37 Occ=2.000000D+00 E=-4.351195D-01
MO Center= 2.1D-01, -2.0D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.174114 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.312067D-01
MO Center= 1.7D+00, 4.1D-03, 4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.248309 14 N pz 281 -0.167530 13 N pz
306 0.157395 14 N pz 314 0.157213 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.290868D-01
MO Center= -5.1D-01, 7.6D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.168891 12 N pz
Vector 40 Occ=2.000000D+00 E=-4.232657D-01
MO Center= 5.7D-01, -1.2D+00, 2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.205752 17 O s 394 0.179855 17 O s
287 0.153237 13 N px
Vector 41 Occ=2.000000D+00 E=-4.191680D-01
MO Center= -9.8D-01, -2.7D-01, -8.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.312233 7 C s 340 0.204687 15 O s
16 0.189632 1 C py 336 0.173552 15 O s
101 0.171311 4 C s 250 0.161425 12 N px
Vector 42 Occ=2.000000D+00 E=-4.070460D-01
MO Center= 8.8D-01, -7.7D-01, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.160307 13 N px 427 -0.159208 18 O s
Vector 43 Occ=2.000000D+00 E=-3.965479D-01
MO Center= -1.2D+00, 3.6D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.173796 12 N py 369 -0.158318 16 O s
367 -0.157772 16 O py
Vector 44 Occ=2.000000D+00 E=-3.820028D-01
MO Center= 9.3D-01, 2.1D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.153791 5 C py
Vector 45 Occ=2.000000D+00 E=-3.670070D-01
MO Center= -1.0D+00, -4.4D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.212609 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.331694D-01
MO Center= 1.1D-01, 1.2D+00, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160605 7 C py 215 0.159156 9 H s
Vector 47 Occ=2.000000D+00 E=-3.252405D-01
MO Center= 2.5D-01, 1.2D+00, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.210815 7 C pz
Vector 48 Occ=2.000000D+00 E=-3.142700D-01
MO Center= -2.4D-02, 1.0D+00, -4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.201472 7 C px 512 0.157937 21 O py
Vector 49 Occ=2.000000D+00 E=-2.905487D-01
MO Center= 3.1D-01, 1.2D+00, -9.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.161302 10 H s 153 0.156434 6 C py
Vector 50 Occ=2.000000D+00 E=-2.607545D-01
MO Center= -1.0D+00, -3.1D-01, -7.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.252136 21 O py 516 0.214557 21 O py
508 0.172800 21 O py 514 -0.168675 21 O s
66 -0.160911 3 C py
Vector 51 Occ=2.000000D+00 E=-2.511192D-01
MO Center= 7.1D-01, 2.3D-01, 1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.196115 6 C pz 125 0.193112 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.187660D-01
MO Center= -4.5D-02, 3.2D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.217471 12 N s 366 0.166767 16 O px
453 -0.158519 19 O px 370 0.156308 16 O px
Vector 53 Occ=2.000000D+00 E=-2.115013D-01
MO Center= -1.8D+00, 5.7D-01, -3.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.238731 16 O pz 339 0.227661 15 O pz
372 -0.222399 16 O pz 343 0.209163 15 O pz
188 0.177133 7 C s 257 0.162325 12 N s
364 -0.160694 16 O pz 335 0.153082 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.089425D-01
MO Center= -4.1D-01, -1.7D+00, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.201203 18 O py 429 0.182168 18 O py
286 -0.180479 13 N s 396 0.178662 17 O py
400 0.165778 17 O py
Vector 55 Occ=2.000000D+00 E=-2.056337D-01
MO Center= 5.0D-01, -2.1D+00, 3.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.257527 18 O pz 430 -0.232544 18 O pz
397 0.217046 17 O pz 401 0.200219 17 O pz
422 -0.172802 18 O pz 188 0.170427 7 C s
Vector 56 Occ=2.000000D+00 E=-2.052452D-01
MO Center= 2.4D+00, 6.8D-01, 5.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.282649 20 O pz 488 -0.258375 20 O pz
455 0.239467 19 O pz 459 0.220392 19 O pz
480 -0.190246 20 O pz 451 0.160795 19 O pz
Vector 57 Occ=2.000000D+00 E=-2.013262D-01
MO Center= 1.7D-01, 8.6D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.192030 6 C px 482 0.189576 20 O px
486 0.173018 20 O px 15 0.169667 1 C px
44 -0.166683 2 C px 338 -0.164181 15 O py
342 -0.158888 15 O py 257 -0.154745 12 N s
Vector 58 Occ=2.000000D+00 E=-1.924202D-01
MO Center= -7.9D-01, -7.5D-01, -7.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.188496 18 O py 429 -0.178227 18 O py
366 0.153459 16 O px
Vector 59 Occ=2.000000D+00 E=-1.867430D-01
MO Center= 3.7D-01, -9.0D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.207131 17 O py 400 -0.200678 17 O py
366 0.163845 16 O px 370 0.160519 16 O px
287 0.156838 13 N px 74 -0.155191 3 C py
483 0.152666 20 O py
Vector 60 Occ=2.000000D+00 E=-1.832442D-01
MO Center= -2.5D-01, -5.7D-01, -8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.155194 21 O px 132 -0.150366 5 C py
Vector 61 Occ=2.000000D+00 E=-1.777229D-01
MO Center= -1.0D+00, -4.7D-01, -6.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.277012 21 O px 515 0.268356 21 O px
507 0.187592 21 O px 68 -0.174526 3 C s
Vector 62 Occ=2.000000D+00 E=-1.747626D-01
MO Center= 3.5D-01, 1.7D+00, 9.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.235866 16 O px 453 -0.235010 19 O px
457 -0.231422 19 O px 370 -0.230693 16 O px
483 0.179929 20 O py 460 0.174460 19 O s
338 -0.160544 15 O py 362 -0.160193 16 O px
449 -0.159754 19 O px 487 0.158627 20 O py
Vector 63 Occ=2.000000D+00 E=-1.102874D-01
MO Center= 1.6D-01, 5.5D-02, 7.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.216873 6 C pz 158 0.216177 6 C pz
42 -0.208174 2 C pz 38 -0.192398 2 C pz
100 -0.176441 4 C pz 96 -0.175868 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.874315D-02
MO Center= -6.3D-01, -2.4D-01, 1.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.225024 1 C pz 188 0.219998 7 C s
256 0.219431 12 N pz 285 -0.194297 13 N pz
252 0.191852 12 N pz 9 -0.186849 1 C pz
101 -0.183967 4 C s 227 0.177808 10 H s
129 0.176080 5 C pz 281 -0.173875 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.058546D-02
MO Center= 1.1D+00, 1.4D-01, 3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.432474 7 C s 314 -0.282019 14 N pz
16 0.258027 1 C py 310 -0.245331 14 N pz
547 0.243739 23 H s 459 0.201880 19 O pz
217 0.201739 9 H s 488 0.188855 20 O pz
74 0.188786 3 C py 285 -0.182687 13 N pz
Vector 66 Occ=0.000000D+00 E= 8.335628D-02
MO Center= -2.5D-01, 2.0D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.191611 2 C px 227 -0.911038 10 H s
257 -0.905616 12 N s 537 -0.892689 22 H s
75 -0.773048 3 C pz 188 0.759051 7 C s
15 0.751383 1 C px 160 -0.713987 6 C px
344 0.590822 15 O s 259 0.532985 12 N py
Vector 67 Occ=0.000000D+00 E= 9.660395D-02
MO Center= 4.8D-01, 2.5D+00, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.417165 7 C s 101 -3.096216 4 C s
44 -2.977871 2 C px 45 -2.842060 2 C py
43 2.641973 2 C s 14 -2.367147 1 C s
207 -2.206112 8 H s 74 -1.894556 3 C py
16 -1.796619 1 C py 217 -1.461617 9 H s
Vector 68 Occ=0.000000D+00 E= 1.134414D-01
MO Center= -2.9D-01, 9.0D-01, 3.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.586865 7 C s 101 -8.596733 4 C s
14 -6.713711 1 C s 16 -4.914646 1 C py
102 4.296889 4 C px 72 -3.973284 3 C s
74 -3.517850 3 C py 45 -3.345719 2 C py
190 -3.216164 7 C py 547 3.076913 23 H s
Vector 69 Occ=0.000000D+00 E= 1.147014D-01
MO Center= -2.8D-01, 8.8D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.916105 7 C s 75 3.102219 3 C pz
217 -3.038457 9 H s 547 -2.631649 23 H s
74 -2.419844 3 C py 101 -2.408451 4 C s
16 -1.915919 1 C py 537 1.784727 22 H s
227 1.663319 10 H s 237 -1.649762 11 H s
Vector 70 Occ=0.000000D+00 E= 1.250211D-01
MO Center= 7.9D-01, 1.6D-01, 1.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.909976 11 H s 131 -3.369769 5 C px
547 -3.289267 23 H s 227 -3.106448 10 H s
286 -2.851589 13 N s 132 2.688149 5 C py
207 2.559338 8 H s 73 -2.524206 3 C px
103 -2.363728 4 C py 315 -2.161639 14 N s
Vector 71 Occ=0.000000D+00 E= 1.332068D-01
MO Center= -9.8D-01, 6.2D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 3.550754 23 H s 75 -2.972316 3 C pz
217 -2.683372 9 H s 537 -2.125301 22 H s
188 -2.054795 7 C s 227 1.955241 10 H s
104 1.720174 4 C pz 207 1.588470 8 H s
73 1.568303 3 C px 16 1.553426 1 C py
Vector 72 Occ=0.000000D+00 E= 1.388442D-01
MO Center= 4.2D-01, 1.9D+00, -5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.063341 10 H s 237 5.094580 11 H s
189 4.464985 7 C px 131 -3.392454 5 C px
207 -3.236833 8 H s 132 2.646930 5 C py
217 -2.592959 9 H s 16 2.229115 1 C py
161 -2.190950 6 C py 73 -1.978716 3 C px
Vector 73 Occ=0.000000D+00 E= 1.418882D-01
MO Center= 3.3D-01, 9.6D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -3.676948 8 H s 217 3.442988 9 H s
191 -1.994106 7 C pz 547 -1.445004 23 H s
17 1.378946 1 C pz 315 -1.295347 14 N s
160 1.170849 6 C px 188 1.016941 7 C s
286 -0.998021 13 N s 162 -0.787479 6 C pz
Vector 74 Occ=0.000000D+00 E= 1.525298D-01
MO Center= -4.5D-01, 9.5D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.368401 7 C s 257 -8.961100 12 N s
44 -8.648408 2 C px 43 5.886995 2 C s
315 -5.716925 14 N s 101 -5.316296 4 C s
16 -5.268986 1 C py 14 -4.493923 1 C s
190 -3.939435 7 C py 74 -3.749963 3 C py
Vector 75 Occ=0.000000D+00 E= 1.681865D-01
MO Center= 3.0D-01, -1.3D+00, 4.9D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.162984 13 N s 103 -9.550297 4 C py
188 5.657923 7 C s 45 -4.540222 2 C py
315 -3.406964 14 N s 237 -3.406222 11 H s
161 -2.758753 6 C py 43 2.659858 2 C s
72 2.497890 3 C s 344 2.361431 15 O s
Vector 76 Occ=0.000000D+00 E= 1.788314D-01
MO Center= 6.9D-01, 7.3D-01, -2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -10.882060 6 C px 44 -9.598162 2 C px
257 -9.052925 12 N s 315 8.849320 14 N s
227 -5.555592 10 H s 15 4.433223 1 C px
102 -4.329346 4 C px 46 -4.116845 2 C pz
161 -3.204061 6 C py 287 3.008513 13 N px
Vector 77 Occ=0.000000D+00 E= 1.810525D-01
MO Center= 6.3D-01, -2.6D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.249470 7 C s 101 8.253735 4 C s
16 6.886358 1 C py 257 -6.772760 12 N s
14 6.326597 1 C s 102 -4.587991 4 C px
74 4.559369 3 C py 15 4.435911 1 C px
72 4.430710 3 C s 45 4.204746 2 C py
Vector 78 Occ=0.000000D+00 E= 1.863601D-01
MO Center= -2.7D-01, 8.7D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.763851 7 C s 101 9.251113 4 C s
16 8.556855 1 C py 14 7.974447 1 C s
44 7.643538 2 C px 45 5.540513 2 C py
190 5.425466 7 C py 74 4.873124 3 C py
43 -4.495807 2 C s 160 3.164093 6 C px
Vector 79 Occ=0.000000D+00 E= 1.925094D-01
MO Center= 1.1D-01, 6.2D-02, -5.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.178732 7 C s 101 -16.593880 4 C s
14 -14.152518 1 C s 16 -13.457145 1 C py
45 -10.208610 2 C py 190 -9.639466 7 C py
74 -8.495901 3 C py 102 6.301653 4 C px
43 5.911299 2 C s 72 -5.876414 3 C s
Vector 80 Occ=0.000000D+00 E= 1.991595D-01
MO Center= -3.0D-01, 1.0D+00, -2.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.946999 7 C s 101 9.175523 4 C s
14 6.816760 1 C s 286 -5.254251 13 N s
16 4.713002 1 C py 74 4.514021 3 C py
45 4.391783 2 C py 72 4.234206 3 C s
103 -3.836623 4 C py 102 -3.682776 4 C px
Vector 81 Occ=0.000000D+00 E= 2.044225D-01
MO Center= -9.2D-02, 9.7D-01, -9.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.675417 7 C s 101 -7.944221 4 C s
14 -6.976183 1 C s 72 -4.997743 3 C s
46 4.592221 2 C pz 207 4.435515 8 H s
74 -4.331740 3 C py 16 -4.298953 1 C py
190 -4.216750 7 C py 73 3.946048 3 C px
Vector 82 Occ=0.000000D+00 E= 2.146228D-01
MO Center= -1.7D-01, 1.5D+00, 1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.680242 7 C s 74 -5.710848 3 C py
43 5.516544 2 C s 101 -5.189499 4 C s
286 5.051310 13 N s 217 -4.148340 9 H s
16 -3.744924 1 C py 102 3.584540 4 C px
315 -3.325512 14 N s 431 -3.319882 18 O s
Vector 83 Occ=0.000000D+00 E= 2.212512D-01
MO Center= -6.7D-01, -2.7D-01, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.872399 7 C s 101 7.811518 4 C s
102 -7.151093 4 C px 160 -6.790922 6 C px
14 6.458944 1 C s 257 -6.290461 12 N s
131 6.125327 5 C px 315 5.732115 14 N s
547 -5.272790 23 H s 45 4.989285 2 C py
Vector 84 Occ=0.000000D+00 E= 2.223272D-01
MO Center= -5.8D-01, -3.0D-01, 4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.062221 12 N s 188 6.777609 7 C s
73 6.720719 3 C px 44 -5.981569 2 C px
547 4.464107 23 H s 344 3.978402 15 O s
315 3.808030 14 N s 101 -3.482277 4 C s
75 -3.202471 3 C pz 14 -2.973131 1 C s
Vector 85 Occ=0.000000D+00 E= 2.238632D-01
MO Center= 3.3D-01, 1.4D+00, -4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.124354 7 C s 101 -7.101886 4 C s
16 -5.467899 1 C py 44 -5.464224 2 C px
14 -5.388938 1 C s 217 -5.032022 9 H s
74 -4.272978 3 C py 286 4.204840 13 N s
104 4.080498 4 C pz 191 3.864557 7 C pz
Vector 86 Occ=0.000000D+00 E= 2.266919D-01
MO Center= -9.9D-02, 4.5D-01, -4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.096749 7 C s 101 -12.677499 4 C s
14 -10.003712 1 C s 16 -7.904160 1 C py
74 -7.117485 3 C py 190 -6.176144 7 C py
75 5.910815 3 C pz 45 -5.504016 2 C py
73 5.448052 3 C px 315 5.238927 14 N s
Vector 87 Occ=0.000000D+00 E= 2.340852D-01
MO Center= -3.2D-01, -5.5D-01, -3.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.967960 7 C s 75 7.138244 3 C pz
547 -5.126887 23 H s 131 -4.533757 5 C px
101 -4.387820 4 C s 14 -3.734793 1 C s
16 -3.679566 1 C py 17 3.641940 1 C pz
46 -3.560268 2 C pz 257 -3.408541 12 N s
Vector 88 Occ=0.000000D+00 E= 2.397022D-01
MO Center= 1.8D-01, 5.4D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.480749 7 C s 101 8.661967 4 C s
14 8.253997 1 C s 227 -8.248107 10 H s
15 8.228806 1 C px 16 7.377026 1 C py
74 6.668352 3 C py 190 6.622413 7 C py
189 -5.684523 7 C px 237 -4.878562 11 H s
Vector 89 Occ=0.000000D+00 E= 2.434638D-01
MO Center= 5.1D-01, -6.1D-01, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.911883 7 C s 286 11.656270 13 N s
103 9.078783 4 C py 257 -6.015518 12 N s
132 -5.865422 5 C py 402 -5.314184 17 O s
101 4.997410 4 C s 161 4.952342 6 C py
237 -4.888572 11 H s 45 4.414910 2 C py
Vector 90 Occ=0.000000D+00 E= 2.442980D-01
MO Center= 7.8D-01, 1.0D-01, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.290483 5 C px 373 4.117778 16 O s
191 -3.897654 7 C pz 344 -3.834506 15 O s
104 3.722089 4 C pz 315 3.719711 14 N s
217 3.685910 9 H s 160 -3.682903 6 C px
489 -3.673590 20 O s 237 -3.649871 11 H s
Vector 91 Occ=0.000000D+00 E= 2.500693D-01
MO Center= 1.9D-02, -3.6D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.190265 7 C s 286 12.741364 13 N s
45 12.409578 2 C py 315 -12.085989 14 N s
103 9.464309 4 C py 160 7.043497 6 C px
431 -6.102485 18 O s 75 5.436969 3 C pz
161 5.392384 6 C py 14 5.214208 1 C s
Vector 92 Occ=0.000000D+00 E= 2.552030D-01
MO Center= 4.6D-01, 1.1D+00, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.621377 7 C s 16 -16.685532 1 C py
101 -12.233602 4 C s 43 9.750768 2 C s
14 -9.423555 1 C s 44 -9.380673 2 C px
74 -8.610943 3 C py 227 -7.781963 10 H s
315 -7.343609 14 N s 257 -6.499690 12 N s
Vector 93 Occ=0.000000D+00 E= 2.565454D-01
MO Center= -1.3D-02, 5.1D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.350454 7 C s 101 -11.246574 4 C s
16 -11.109354 1 C py 14 -8.364317 1 C s
75 7.210869 3 C pz 45 -6.792693 2 C py
46 -6.661452 2 C pz 102 6.219522 4 C px
44 -5.860316 2 C px 43 5.717603 2 C s
Vector 94 Occ=0.000000D+00 E= 2.657343D-01
MO Center= 2.3D-01, 7.2D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.324443 14 N s 373 6.190464 16 O s
259 -5.341008 12 N py 257 -5.002463 12 N s
160 -4.945171 6 C px 489 -4.784080 20 O s
133 4.309842 5 C pz 286 3.889178 13 N s
162 -3.685596 6 C pz 104 -3.435901 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.730825D-01
MO Center= 7.1D-01, 4.6D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.687784 7 C s 315 -13.685953 14 N s
160 10.908834 6 C px 257 -10.363473 12 N s
43 8.420312 2 C s 16 -8.333747 1 C py
101 -7.573078 4 C s 15 -7.239088 1 C px
373 6.686689 16 O s 286 -6.542494 13 N s
Vector 96 Occ=0.000000D+00 E= 2.785405D-01
MO Center= 2.5D-02, 7.0D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.749453 1 C px 44 8.265031 2 C px
102 6.534662 4 C px 259 -6.043090 12 N py
45 6.040084 2 C py 131 -5.689377 5 C px
460 -5.470280 19 O s 315 5.445183 14 N s
72 -5.203265 3 C s 317 5.012403 14 N py
Vector 97 Occ=0.000000D+00 E= 2.844317D-01
MO Center= 5.9D-01, 1.9D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.304450 13 N px 402 6.640307 17 O s
431 -6.426665 18 O s 17 -6.240096 1 C pz
188 5.120755 7 C s 46 4.982568 2 C pz
162 4.270548 6 C pz 45 -4.126015 2 C py
460 -3.963285 19 O s 102 3.917678 4 C px
Vector 98 Occ=0.000000D+00 E= 2.883210D-01
MO Center= 1.8D-01, -4.1D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.063770 7 C s 16 15.777549 1 C py
74 14.383776 3 C py 101 13.319691 4 C s
103 -8.060809 4 C py 14 8.016546 1 C s
286 -7.968776 13 N s 43 -6.904902 2 C s
161 -6.262043 6 C py 132 6.180697 5 C py
Vector 99 Occ=0.000000D+00 E= 2.920524D-01
MO Center= 1.3D-01, 6.8D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -15.792811 12 N s 315 -13.437546 14 N s
188 12.794096 7 C s 160 10.216731 6 C px
43 8.366839 2 C s 102 7.732985 4 C px
16 -7.289528 1 C py 131 -7.241028 5 C px
15 -6.200794 1 C px 17 -6.175455 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.945735D-01
MO Center= -3.9D-01, -1.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.069759 13 N s 103 -9.029010 4 C py
188 -8.985702 7 C s 74 6.799071 3 C py
161 -6.187799 6 C py 16 5.960250 1 C py
132 5.719235 5 C py 315 4.939785 14 N s
101 4.816875 4 C s 43 -4.792553 2 C s
Vector 101 Occ=0.000000D+00 E= 2.985878D-01
MO Center= 7.8D-02, -8.1D-02, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -15.307725 1 C py 188 15.203037 7 C s
161 14.023251 6 C py 74 -12.949635 3 C py
315 -11.412052 14 N s 43 10.222997 2 C s
101 -9.895098 4 C s 44 -9.436142 2 C px
257 -8.205972 12 N s 103 7.079156 4 C py
Vector 102 Occ=0.000000D+00 E= 3.031991D-01
MO Center= -1.4D-03, 4.1D-01, -5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.190669 7 C s 286 13.394151 13 N s
14 -13.063823 1 C s 101 -11.657780 4 C s
44 -10.249048 2 C px 17 10.156478 1 C pz
45 -10.003572 2 C py 431 -8.261508 18 O s
257 -8.103432 12 N s 190 -7.774920 7 C py
Vector 103 Occ=0.000000D+00 E= 3.051827D-01
MO Center= 1.1D-01, 8.6D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -41.676445 7 C s 101 21.738185 4 C s
14 20.059167 1 C s 16 15.879350 1 C py
44 13.717503 2 C px 286 -11.781021 13 N s
45 11.572995 2 C py 190 11.385331 7 C py
74 11.107113 3 C py 72 8.058378 3 C s
Vector 104 Occ=0.000000D+00 E= 3.099497D-01
MO Center= -3.9D-01, 7.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 30.666626 12 N s 44 24.867167 2 C px
160 21.818168 6 C px 315 -17.706534 14 N s
45 -16.009504 2 C py 15 -13.924811 1 C px
188 13.648036 7 C s 102 10.770557 4 C px
373 -10.126004 16 O s 101 -8.116776 4 C s
Vector 105 Occ=0.000000D+00 E= 3.225262D-01
MO Center= 4.8D-01, -1.3D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.472809 5 C py 287 12.104305 13 N px
161 -11.274957 6 C py 317 10.652533 14 N py
102 -9.966689 4 C px 16 9.956388 1 C py
402 -9.695362 17 O s 460 -7.624083 19 O s
489 7.280434 20 O s 431 7.038347 18 O s
Vector 106 Occ=0.000000D+00 E= 3.235022D-01
MO Center= -1.5D-01, 1.9D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.927689 7 C s 101 21.705626 4 C s
103 18.302874 4 C py 45 17.680090 2 C py
14 16.237102 1 C s 16 14.498382 1 C py
161 13.403514 6 C py 286 13.055828 13 N s
15 13.035270 1 C px 190 12.785237 7 C py
Vector 107 Occ=0.000000D+00 E= 3.276190D-01
MO Center= -1.3D-02, -6.4D-02, 9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.487648 6 C px 315 -14.262728 14 N s
286 12.939583 13 N s 103 12.661691 4 C py
15 -9.009558 1 C px 259 -8.928130 12 N py
74 -7.486030 3 C py 46 7.273830 2 C pz
344 -7.216434 15 O s 44 6.935407 2 C px
Vector 108 Occ=0.000000D+00 E= 3.320811D-01
MO Center= 8.1D-01, -3.3D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -36.486260 7 C s 16 21.001549 1 C py
101 20.356259 4 C s 14 15.259770 1 C s
103 14.379565 4 C py 286 14.236222 13 N s
45 11.515851 2 C py 190 9.462151 7 C py
44 8.796017 2 C px 74 8.725127 3 C py
Vector 109 Occ=0.000000D+00 E= 3.356737D-01
MO Center= -3.2D-01, 1.5D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.255033 7 C s 45 6.815569 2 C py
257 -5.397705 12 N s 16 4.492508 1 C py
15 -4.361010 1 C px 17 -4.254835 1 C pz
259 -4.154060 12 N py 287 3.915105 13 N px
286 3.873553 13 N s 160 3.724075 6 C px
Vector 110 Occ=0.000000D+00 E= 3.410454D-01
MO Center= 4.1D-01, 5.8D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.526117 12 N s 188 10.382104 7 C s
16 -9.981565 1 C py 43 7.736297 2 C s
44 -6.181509 2 C px 161 5.575770 6 C py
315 -5.346353 14 N s 101 -5.112233 4 C s
74 -4.966416 3 C py 162 4.893495 6 C pz
Vector 111 Occ=0.000000D+00 E= 3.476659D-01
MO Center= -2.0D-01, 4.7D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -15.632399 12 N s 315 -11.269646 14 N s
44 -7.567061 2 C px 286 -7.242250 13 N s
43 7.147315 2 C s 188 7.055805 7 C s
159 5.218010 6 C s 16 -4.594595 1 C py
344 4.167782 15 O s 103 -4.073529 4 C py
Vector 112 Occ=0.000000D+00 E= 3.516978D-01
MO Center= 6.2D-02, 2.1D-01, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.689514 12 N s 286 -9.462741 13 N s
44 -8.684120 2 C px 17 -6.366818 1 C pz
162 5.146749 6 C pz 46 4.342199 2 C pz
15 4.196705 1 C px 39 3.813836 2 C s
315 -3.580311 14 N s 188 3.386844 7 C s
Vector 113 Occ=0.000000D+00 E= 3.588926D-01
MO Center= -1.6D-01, -8.1D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.726170 7 C s 44 9.189206 2 C px
257 6.764404 12 N s 74 5.481351 3 C py
16 4.968944 1 C py 101 4.507285 4 C s
286 4.117862 13 N s 14 3.784307 1 C s
104 -3.714504 4 C pz 160 3.268820 6 C px
Vector 114 Occ=0.000000D+00 E= 3.623009D-01
MO Center= 6.0D-01, 3.8D-01, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.892453 7 C s 16 13.696568 1 C py
101 11.120511 4 C s 43 -7.849946 2 C s
14 7.375290 1 C s 45 6.600779 2 C py
102 -6.059890 4 C px 74 5.270477 3 C py
15 4.154474 1 C px 75 -4.154048 3 C pz
Vector 115 Occ=0.000000D+00 E= 3.697808D-01
MO Center= -4.5D-02, 2.1D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.960076 2 C px 188 -8.384826 7 C s
315 -6.176235 14 N s 257 5.721262 12 N s
160 5.454535 6 C px 14 4.188938 1 C s
15 -4.150997 1 C px 258 -4.109879 12 N px
344 -3.866840 15 O s 259 -3.795920 12 N py
Vector 116 Occ=0.000000D+00 E= 3.750820D-01
MO Center= 3.1D-02, -7.7D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.062838 13 N s 160 -5.404748 6 C px
131 5.256840 5 C px 17 -4.797627 1 C pz
132 4.719327 5 C py 46 4.581242 2 C pz
257 4.470880 12 N s 317 3.703585 14 N py
188 3.520943 7 C s 460 -3.422820 19 O s
Vector 117 Occ=0.000000D+00 E= 3.791075D-01
MO Center= -9.4D-02, 1.3D-01, -2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.826832 2 C px 286 6.306257 13 N s
132 -5.177170 5 C py 15 -4.894682 1 C px
103 4.217705 4 C py 160 4.187977 6 C px
75 -3.947231 3 C pz 315 3.748272 14 N s
73 -3.714847 3 C px 45 -3.648931 2 C py
Vector 118 Occ=0.000000D+00 E= 3.834136D-01
MO Center= -2.2D-01, 3.0D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.961588 14 N s 188 6.558391 7 C s
74 6.146715 3 C py 15 -5.758729 1 C px
45 -5.450885 2 C py 287 -5.357592 13 N px
132 -4.747749 5 C py 257 -4.522734 12 N s
259 3.623861 12 N py 489 -3.607598 20 O s
Vector 119 Occ=0.000000D+00 E= 3.897070D-01
MO Center= 4.4D-01, -2.4D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.249197 7 C s 101 -26.775392 4 C s
14 -21.988138 1 C s 16 -19.586424 1 C py
45 -13.704696 2 C py 74 -13.323322 3 C py
190 -11.745132 7 C py 72 -10.680157 3 C s
130 -8.523756 5 C s 44 -7.609547 2 C px
Vector 120 Occ=0.000000D+00 E= 3.929108D-01
MO Center= -2.5D-01, 2.4D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.290843 12 N s 188 -10.926312 7 C s
132 8.528621 5 C py 101 7.860963 4 C s
103 -7.491363 4 C py 286 -6.566386 13 N s
161 -6.373266 6 C py 14 5.297771 1 C s
45 5.239437 2 C py 547 -4.915642 23 H s
Vector 121 Occ=0.000000D+00 E= 4.047683D-01
MO Center= -3.2D-01, -3.4D-01, 8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -13.613891 1 C px 74 -12.787490 3 C py
16 -11.446599 1 C py 160 9.130713 6 C px
101 -9.096344 4 C s 103 8.292365 4 C py
259 -8.125058 12 N py 161 6.857177 6 C py
102 6.343600 4 C px 44 6.322540 2 C px
Vector 122 Occ=0.000000D+00 E= 4.071431D-01
MO Center= -1.4D-01, -4.9D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.325715 7 C s 101 -11.641626 4 C s
14 -10.970682 1 C s 103 -10.526987 4 C py
132 9.951622 5 C py 45 -9.668454 2 C py
161 -8.613790 6 C py 75 -7.276800 3 C pz
72 -6.722320 3 C s 104 5.828496 4 C pz
Vector 123 Occ=0.000000D+00 E= 4.115724D-01
MO Center= -4.5D-01, 3.8D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -9.936494 12 N py 257 7.525315 12 N s
72 -7.401156 3 C s 44 6.407308 2 C px
344 -6.389223 15 O s 188 6.188611 7 C s
102 6.037620 4 C px 101 -6.007189 4 C s
373 5.684395 16 O s 286 5.563495 13 N s
Vector 124 Occ=0.000000D+00 E= 4.138256D-01
MO Center= -9.7D-01, -4.2D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.078127 7 C s 103 8.583675 4 C py
45 8.385132 2 C py 257 8.372113 12 N s
101 7.908678 4 C s 43 -7.374209 2 C s
16 7.274595 1 C py 46 6.909235 2 C pz
15 5.873273 1 C px 14 5.859969 1 C s
Vector 125 Occ=0.000000D+00 E= 4.205028D-01
MO Center= 3.2D-01, -2.8D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.377880 12 N s 131 -7.364574 5 C px
287 -7.037030 13 N px 102 6.945139 4 C px
14 -5.919230 1 C s 75 5.443510 3 C pz
15 -5.386550 1 C px 74 -5.274047 3 C py
72 -5.147779 3 C s 103 4.931451 4 C py
Vector 126 Occ=0.000000D+00 E= 4.218830D-01
MO Center= -2.3D-01, -3.5D-01, -7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -7.603381 4 C px 74 7.237666 3 C py
188 -7.025681 7 C s 131 6.576721 5 C px
287 6.216200 13 N px 103 -5.851391 4 C py
45 -5.468800 2 C py 16 5.441918 1 C py
317 5.339015 14 N py 161 -5.285596 6 C py
Vector 127 Occ=0.000000D+00 E= 4.290562D-01
MO Center= 7.9D-01, 6.3D-01, -7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.719060 7 C s 45 13.381324 2 C py
160 -12.028770 6 C px 14 11.691393 1 C s
102 -11.306863 4 C px 101 11.282837 4 C s
131 10.067529 5 C px 15 8.635659 1 C px
16 6.754298 1 C py 287 6.093506 13 N px
Vector 128 Occ=0.000000D+00 E= 4.323625D-01
MO Center= 3.0D-01, -9.9D-01, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.395841 1 C py 188 -14.212401 7 C s
101 10.503199 4 C s 44 9.520630 2 C px
104 -9.302196 4 C pz 14 7.187793 1 C s
131 -6.394970 5 C px 289 6.243485 13 N pz
43 -6.017566 2 C s 17 -4.839741 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.361794D-01
MO Center= -3.0D-01, -4.4D-01, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -10.757950 13 N px 188 9.807361 7 C s
431 -7.662967 18 O s 102 7.565969 4 C px
16 -6.725296 1 C py 73 -6.098053 3 C px
315 -5.502975 14 N s 161 5.296094 6 C py
132 -5.191410 5 C py 402 4.921967 17 O s
Vector 130 Occ=0.000000D+00 E= 4.391509D-01
MO Center= -6.6D-01, -1.7D-01, 4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.425944 7 C s 44 -10.811982 2 C px
16 -10.437449 1 C py 101 -7.719260 4 C s
160 -6.667165 6 C px 317 6.331513 14 N py
14 -6.013688 1 C s 17 5.677461 1 C pz
131 5.550637 5 C px 103 -5.149928 4 C py
Vector 131 Occ=0.000000D+00 E= 4.423818D-01
MO Center= 5.4D-01, 3.9D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -18.463723 1 C py 161 11.248304 6 C py
102 8.694786 4 C px 101 -8.404264 4 C s
188 7.798994 7 C s 43 6.827062 2 C s
132 -6.332389 5 C py 189 -6.033627 7 C px
287 -5.749547 13 N px 317 -4.896470 14 N py
Vector 132 Occ=0.000000D+00 E= 4.476861D-01
MO Center= 6.6D-01, 4.6D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.230783 1 C px 16 -11.915112 1 C py
160 8.773600 6 C px 44 8.498174 2 C px
258 -5.972607 12 N px 318 -5.678389 14 N pz
101 -5.601029 4 C s 161 5.432614 6 C py
132 -5.322905 5 C py 43 5.163229 2 C s
Vector 133 Occ=0.000000D+00 E= 4.516519D-01
MO Center= -4.5D-01, -4.9D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.688992 7 C s 101 -14.604917 4 C s
16 -12.387183 1 C py 45 -12.172985 2 C py
14 -11.314061 1 C s 131 9.156786 5 C px
103 -8.986332 4 C py 43 8.516585 2 C s
190 -7.659173 7 C py 74 -7.077151 3 C py
Vector 134 Occ=0.000000D+00 E= 4.555440D-01
MO Center= -4.5D-01, 4.3D-01, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.708075 1 C px 160 -11.411647 6 C px
258 8.665150 12 N px 44 -8.662380 2 C px
16 8.462911 1 C py 317 -7.141653 14 N py
316 6.869237 14 N px 101 6.343537 4 C s
259 6.316409 12 N py 460 6.015188 19 O s
Vector 135 Occ=0.000000D+00 E= 4.575609D-01
MO Center= -4.0D-01, 1.8D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.233413 7 C s 44 7.478172 2 C px
15 -6.979406 1 C px 162 -6.847662 6 C pz
74 6.130258 3 C py 160 5.776399 6 C px
133 4.855032 5 C pz 161 -4.774219 6 C py
317 4.464605 14 N py 104 -4.027955 4 C pz
Vector 136 Occ=0.000000D+00 E= 4.645316D-01
MO Center= -7.0D-01, 2.5D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 38.925913 7 C s 101 -20.739675 4 C s
16 -19.906263 1 C py 14 -15.547240 1 C s
44 -13.873788 2 C px 73 12.813047 3 C px
74 -11.521472 3 C py 43 10.958510 2 C s
132 -9.301990 5 C py 161 8.518744 6 C py
Vector 137 Occ=0.000000D+00 E= 4.681909D-01
MO Center= 6.3D-01, -7.2D-02, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -13.302800 6 C px 132 11.179256 5 C py
188 -11.022231 7 C s 15 10.541001 1 C px
103 -9.916462 4 C py 74 9.102311 3 C py
102 -8.624042 4 C px 316 7.368142 14 N px
161 -7.212610 6 C py 43 -6.402953 2 C s
Vector 138 Occ=0.000000D+00 E= 4.723506D-01
MO Center= -3.8D-01, 4.1D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.568497 3 C py 45 -8.818690 2 C py
16 8.672374 1 C py 103 -7.256028 4 C py
161 -6.292749 6 C py 17 -5.525037 1 C pz
227 5.426568 10 H s 316 -4.993579 14 N px
162 4.939169 6 C pz 259 4.720909 12 N py
Vector 139 Occ=0.000000D+00 E= 4.751652D-01
MO Center= -9.2D-01, 3.1D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.857789 7 C s 101 15.112247 4 C s
16 14.254123 1 C py 14 9.778274 1 C s
45 8.096921 2 C py 286 -7.316510 13 N s
259 -6.540852 12 N py 103 6.475676 4 C py
131 -6.416484 5 C px 190 5.297613 7 C py
Vector 140 Occ=0.000000D+00 E= 4.802743D-01
MO Center= 5.9D-01, 6.6D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.112856 7 C s 317 15.483167 14 N py
161 -13.959168 6 C py 132 12.098791 5 C py
15 -10.294793 1 C px 489 8.430983 20 O s
103 -8.038288 4 C py 101 -7.059442 4 C s
14 -6.594422 1 C s 460 -6.561596 19 O s
Vector 141 Occ=0.000000D+00 E= 4.871696D-01
MO Center= -5.2D-01, -1.8D+00, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.281994 4 C py 288 -9.494119 13 N py
188 -8.031549 7 C s 431 -7.509152 18 O s
101 7.427965 4 C s 16 7.389346 1 C py
132 -6.349487 5 C py 45 5.177543 2 C py
74 -4.927792 3 C py 259 -4.528918 12 N py
Vector 142 Occ=0.000000D+00 E= 4.957388D-01
MO Center= 1.0D+00, -2.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -11.045554 14 N s 316 -7.706670 14 N px
155 -7.698210 6 C s 160 6.444325 6 C px
460 5.846736 19 O s 16 -5.793822 1 C py
489 5.753344 20 O s 188 5.692162 7 C s
259 5.458169 12 N py 45 -5.157860 2 C py
Vector 143 Occ=0.000000D+00 E= 4.990598D-01
MO Center= -1.4D-01, 3.1D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.198615 7 C s 102 -15.070739 4 C px
287 10.867129 13 N px 131 9.636390 5 C px
101 9.535532 4 C s 132 9.409771 5 C py
160 -8.857196 6 C px 15 8.032248 1 C px
44 -7.912613 2 C px 16 7.861476 1 C py
Vector 144 Occ=0.000000D+00 E= 4.993109D-01
MO Center= -2.8D-01, 4.1D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 15.181602 3 C py 45 -14.845900 2 C py
103 -12.855855 4 C py 44 11.135337 2 C px
73 -8.184324 3 C px 75 -7.873775 3 C pz
287 -7.512279 13 N px 259 7.496171 12 N py
46 6.934656 2 C pz 15 -6.615772 1 C px
Vector 145 Occ=0.000000D+00 E= 5.043367D-01
MO Center= -2.0D-01, 5.7D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.672261 7 C s 315 -11.437624 14 N s
160 10.111766 6 C px 16 -8.715991 1 C py
43 8.417568 2 C s 15 -8.060837 1 C px
402 7.104844 17 O s 316 -7.067292 14 N px
74 -6.778671 3 C py 489 6.772080 20 O s
center of mass
--------------
x = -0.00578235 y = -0.05031209 z = 0.01569249
moments of inertia (a.u.)
------------------
3842.771530095257 -138.444102988509 -752.637420370935
-138.444102988509 3560.392846780857 156.448235624525
-752.637420370935 156.448235624525 6782.379964874324
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 0.003876 0.535404 0.535404 -1.066932
1 0 1 0 0.950842 0.471243 0.471243 0.008356
1 0 0 1 -0.280556 -0.195885 -0.195885 0.111214
2 2 0 0 -107.963659 -878.649174 -878.649174 1649.334689
2 1 1 0 -1.120612 -38.936128 -38.936128 76.751643
2 1 0 1 -7.270264 -195.117283 -195.117283 382.964302
2 0 2 0 -104.806469 -966.058441 -966.058441 1827.310414
2 0 1 1 -0.725572 41.981772 41.981772 -84.689116
2 0 0 2 -72.253281 -119.881705 -119.881705 167.510129
Line search:
step= 1.00 grad=-3.6D-03 hess= 2.3D-03 energy= -960.247241 mode=downhill
new step= 0.77 predicted energy= -960.247364
--------
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 C 6.0000 0.18612407 1.36444504 -0.07205097
2 C 6.0000 -1.02658060 0.69626786 -0.26045448
3 C 6.0000 -1.22055926 -0.81202869 -0.22497909
4 C 6.0000 0.05326326 -1.47341684 0.17315831
5 C 6.0000 1.20475674 -0.82223146 0.42563185
6 C 6.0000 1.31307902 0.57651231 0.30049641
7 C 6.0000 0.35989214 2.83790466 -0.31493395
8 H 1.0000 1.20323257 2.98030309 -0.99169673
9 H 1.0000 0.63281276 3.35420673 0.60643071
10 H 1.0000 -0.54158271 3.27700484 -0.71973876
11 H 1.0000 2.07522253 -1.38520959 0.72852717
12 N 7.0000 -2.27300303 1.38580938 -0.41481408
13 N 7.0000 0.02674185 -2.89427006 0.34915534
14 N 7.0000 2.60264899 1.12564593 0.55406232
15 O 8.0000 -3.26343603 0.69341506 -0.66118494
16 O 8.0000 -2.35948320 2.60739661 -0.26260943
17 O 8.0000 1.07080064 -3.48356792 0.62514291
18 O 8.0000 -1.05848827 -3.45531287 0.23336279
19 O 8.0000 2.76644419 2.34823799 0.52533894
20 O 8.0000 3.52380246 0.34621168 0.81423563
21 O 8.0000 -1.64696468 -1.34750853 -1.48209292
22 H 1.0000 -1.78361967 -0.59214260 -2.05562722
23 H 1.0000 -1.98741144 -1.04179629 0.51909698
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1269.8673132569
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.8038483329 -0.3999486458 0.0086352645
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.02451E-07
Largest S eigenvalue : 5.45435E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.02D-07 6.01D-07 8.69D-07 9.68D-07 2.15D-06 5.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 34080.4
Time prior to 1st pass: 34080.4
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685049
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2469178640 -2.23D+03 2.12D-04 3.40D-03 34440.5
d= 0,ls=0.0,diis 2 -960.2473580909 -4.40D-04 4.01D-05 1.47D-04 34800.8
d= 0,ls=0.0,diis 3 -960.2473145603 4.35D-05 2.88D-05 6.40D-04 35159.4
d= 0,ls=0.0,diis 4 -960.2473724745 -5.79D-05 6.68D-06 1.59D-05 35518.1
d= 0,ls=0.0,diis 5 -960.2473737871 -1.31D-06 2.78D-06 3.41D-06 35877.8
d= 0,ls=0.0,diis 6 -960.2473741239 -3.37D-07 7.92D-07 2.23D-07 36238.4
Total DFT energy = -960.247374123889
One electron energy = -3854.083455198674
Coulomb energy = 1744.164320923309
Exchange-Corr. energy = -120.195553105448
Nuclear repulsion energy = 1269.867313256924
Numeric. integr. density = 126.000045354111
Total iterative time = 2158.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011252D+01
MO Center= 3.6D-01, 2.8D+00, -3.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565128 7 C s 176 -0.454879 7 C s
Vector 18 Occ=2.000000D+00 E=-1.141091D+00
MO Center= -2.3D-01, -2.7D+00, 3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.375382 13 N s 423 -0.254679 18 O s
394 -0.246124 17 O s
Vector 19 Occ=2.000000D+00 E=-1.140563D+00
MO Center= -2.3D+00, 1.1D+00, -3.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.372820 12 N s 336 0.253516 15 O s
365 0.247080 16 O s
Vector 20 Occ=2.000000D+00 E=-1.137329D+00
MO Center= 2.8D+00, 1.2D+00, 6.1D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391574 14 N s 452 0.263730 19 O s
481 0.260551 20 O s 456 0.151999 19 O s
Vector 21 Occ=2.000000D+00 E=-9.627148D-01
MO Center= -8.9D-01, -1.6D+00, -7.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.277140 17 O s 423 -0.261040 18 O s
398 0.200402 17 O s 365 0.191664 16 O s
510 -0.188771 21 O s 427 -0.188448 18 O s
336 -0.172371 15 O s 279 0.157162 13 N px
Vector 22 Occ=2.000000D+00 E=-9.595247D-01
MO Center= -1.5D+00, -3.6D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.276913 16 O s 336 -0.263042 15 O s
423 0.222538 18 O s 394 -0.218898 17 O s
369 0.201424 16 O s 340 -0.191184 15 O s
398 -0.155756 17 O s 427 0.153714 18 O s
Vector 23 Occ=2.000000D+00 E=-9.556084D-01
MO Center= 2.9D+00, 1.3D+00, 6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.355093 19 O s 481 0.354009 20 O s
456 -0.261282 19 O s 485 0.258551 20 O s
309 -0.193835 14 N py
Vector 24 Occ=2.000000D+00 E=-9.431416D-01
MO Center= -1.7D+00, -8.1D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.446082 21 O s 514 0.306904 21 O s
336 -0.158431 15 O s 64 0.154493 3 C s
506 -0.151887 21 O s
Vector 25 Occ=2.000000D+00 E=-8.096827D-01
MO Center= 3.7D-01, 1.9D-01, 7.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.246112 6 C s 6 0.214695 1 C s
122 0.191091 5 C s 93 0.183313 4 C s
35 0.182627 2 C s
Vector 26 Occ=2.000000D+00 E=-7.493213D-01
MO Center= -2.2D-01, -5.4D-01, 5.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276366 4 C s 35 -0.187411 2 C s
6 -0.179009 1 C s 122 0.157527 5 C s
Vector 27 Occ=2.000000D+00 E=-7.355937D-01
MO Center= 2.8D-01, 4.3D-01, 7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.244062 6 C s 35 0.210518 2 C s
Vector 28 Occ=2.000000D+00 E=-6.681352D-01
MO Center= 1.5D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.293153 7 C s 6 0.219162 1 C s
Vector 29 Occ=2.000000D+00 E=-6.304917D-01
MO Center= 4.7D-01, -5.2D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.209625 13 N s 122 0.181660 5 C s
307 -0.175508 14 N s 188 -0.152436 7 C s
Vector 30 Occ=2.000000D+00 E=-6.110104D-01
MO Center= -4.5D-01, -4.4D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.326171 3 C s 122 -0.245766 5 C s
Vector 31 Occ=2.000000D+00 E=-5.730771D-01
MO Center= 1.2D-01, 9.2D-01, -9.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279707 7 C s 6 0.219750 1 C s
Vector 32 Occ=2.000000D+00 E=-5.002475D-01
MO Center= 2.5D-04, 9.8D-01, -2.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.207728 14 N s 249 0.206306 12 N s
340 -0.170557 15 O s 151 0.169367 6 C s
485 0.168820 20 O s 336 -0.168536 15 O s
481 0.167093 20 O s 369 -0.161610 16 O s
35 -0.155012 2 C s
Vector 33 Occ=2.000000D+00 E=-4.894667D-01
MO Center= -8.2D-02, -3.1D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.197760 13 N s 369 -0.168492 16 O s
93 0.163537 4 C s 398 0.162653 17 O s
427 0.157078 18 O s 423 0.156776 18 O s
394 0.154686 17 O s 456 -0.154666 19 O s
365 -0.154132 16 O s
Vector 34 Occ=2.000000D+00 E=-4.651209D-01
MO Center= 2.2D-01, -1.2D+00, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.246146 7 C s 16 -0.172896 1 C py
398 0.171024 17 O s 427 0.167501 18 O s
280 0.162542 13 N py 394 0.161431 17 O s
423 0.153879 18 O s
Vector 35 Occ=2.000000D+00 E=-4.469497D-01
MO Center= -3.1D-01, -4.2D-01, -1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.135211 21 O pz 281 0.131166 13 N pz
Vector 36 Occ=2.000000D+00 E=-4.408753D-01
MO Center= -7.6D-01, 6.5D-01, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.242087 7 C s 252 0.235761 12 N pz
248 0.150084 12 N pz
Vector 37 Occ=2.000000D+00 E=-4.353706D-01
MO Center= 2.8D-01, -2.5D-01, 1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.179683 13 N pz 310 0.155507 14 N pz
Vector 38 Occ=2.000000D+00 E=-4.314505D-01
MO Center= 1.6D+00, 4.6D-04, 4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.247649 14 N pz 281 -0.168934 13 N pz
306 0.156987 14 N pz 314 0.156250 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.291692D-01
MO Center= -4.6D-01, 7.0D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.159469 12 N pz
Vector 40 Occ=2.000000D+00 E=-4.230531D-01
MO Center= 6.0D-01, -1.2D+00, 2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.205381 17 O s 394 0.179367 17 O s
287 0.152310 13 N px
Vector 41 Occ=2.000000D+00 E=-4.191842D-01
MO Center= -9.9D-01, -3.0D-01, -9.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.312430 7 C s 340 -0.204554 15 O s
16 -0.191440 1 C py 336 -0.173571 15 O s
101 -0.171264 4 C s 250 -0.161244 12 N px
Vector 42 Occ=2.000000D+00 E=-4.070940D-01
MO Center= 8.7D-01, -7.8D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.161524 13 N px 427 -0.160695 18 O s
Vector 43 Occ=2.000000D+00 E=-3.964179D-01
MO Center= -1.2D+00, 3.7D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.173777 12 N py 367 -0.158267 16 O py
369 -0.157211 16 O s
Vector 44 Occ=2.000000D+00 E=-3.820284D-01
MO Center= 9.2D-01, 2.1D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.153975 5 C py
Vector 45 Occ=2.000000D+00 E=-3.664395D-01
MO Center= -1.0D+00, -4.6D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.214518 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.335206D-01
MO Center= 1.4D-01, 1.3D+00, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -0.165402 9 H s 182 -0.158750 7 C py
Vector 47 Occ=2.000000D+00 E=-3.256259D-01
MO Center= 2.1D-01, 1.2D+00, -2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.205980 7 C pz
Vector 48 Occ=2.000000D+00 E=-3.142268D-01
MO Center= -3.9D-02, 1.0D+00, -4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.202297 7 C px 512 -0.156792 21 O py
Vector 49 Occ=2.000000D+00 E=-2.906146D-01
MO Center= 3.1D-01, 1.2D+00, -9.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.160327 10 H s 153 -0.156463 6 C py
Vector 50 Occ=2.000000D+00 E=-2.609529D-01
MO Center= -1.1D+00, -3.1D-01, -7.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.252221 21 O py 516 0.214274 21 O py
508 0.172835 21 O py 514 -0.169505 21 O s
66 -0.160715 3 C py
Vector 51 Occ=2.000000D+00 E=-2.509387D-01
MO Center= 7.0D-01, 2.3D-01, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.196300 6 C pz 125 -0.192479 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.188868D-01
MO Center= -4.4D-02, 3.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.219033 12 N s 366 -0.165990 16 O px
453 0.160289 19 O px 370 -0.155519 16 O px
457 0.150121 19 O px
Vector 53 Occ=2.000000D+00 E=-2.116220D-01
MO Center= -1.8D+00, 7.4D-01, -3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.246016 16 O pz 339 0.235348 15 O pz
372 -0.228993 16 O pz 343 0.216197 15 O pz
188 0.169456 7 C s 364 -0.165601 16 O pz
335 0.158234 15 O pz 257 0.153319 12 N s
Vector 54 Occ=2.000000D+00 E=-2.089240D-01
MO Center= -3.8D-01, -1.8D+00, 2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.207015 18 O py 429 -0.187378 18 O py
396 -0.185753 17 O py 286 0.180383 13 N s
400 -0.172301 17 O py
Vector 55 Occ=2.000000D+00 E=-2.055563D-01
MO Center= 2.1D+00, 1.2D-01, 5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.262358 20 O pz 455 0.247011 19 O pz
488 -0.238821 20 O pz 459 0.227427 19 O pz
480 -0.176408 20 O pz 451 0.166011 19 O pz
426 -0.158477 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.052790D-01
MO Center= 8.7D-01, -1.6D+00, 4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.226160 18 O pz 430 -0.204860 18 O pz
397 0.204592 17 O pz 401 0.188393 17 O pz
484 0.162532 20 O pz 422 -0.151745 18 O pz
Vector 57 Occ=2.000000D+00 E=-2.014559D-01
MO Center= 1.1D-01, 8.3D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.198076 6 C px 482 -0.187542 20 O px
15 -0.174015 1 C px 486 -0.171108 20 O px
44 0.169491 2 C px 338 0.162653 15 O py
342 0.157642 15 O py 257 0.156748 12 N s
Vector 58 Occ=2.000000D+00 E=-1.922060D-01
MO Center= -7.9D-01, -5.9D-01, -8.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.182027 18 O py 429 -0.171656 18 O py
366 0.164086 16 O px 370 0.158243 16 O px
Vector 59 Occ=2.000000D+00 E=-1.865174D-01
MO Center= 4.5D-01, -8.4D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.204562 17 O py 400 -0.197919 17 O py
366 0.159171 16 O px 74 -0.158990 3 C py
370 0.156199 16 O px 483 0.155529 20 O py
287 0.151637 13 N px
Vector 60 Occ=2.000000D+00 E=-1.830449D-01
MO Center= -1.8D-01, -7.9D-01, -1.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.154563 5 C py 287 -0.150769 13 N px
425 -0.150694 18 O py 429 -0.150453 18 O py
Vector 61 Occ=2.000000D+00 E=-1.771780D-01
MO Center= -9.8D-01, -5.1D-01, -6.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.287704 21 O px 515 0.278660 21 O px
507 0.194909 21 O px 68 -0.180714 3 C s
Vector 62 Occ=2.000000D+00 E=-1.752916D-01
MO Center= 2.0D-01, 1.7D+00, 5.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.239624 16 O px 370 0.234590 16 O px
453 0.227657 19 O px 457 0.224327 19 O px
483 -0.175574 20 O py 338 0.171011 15 O py
460 -0.168850 19 O s 362 0.162674 16 O px
487 -0.154742 20 O py 449 0.154683 19 O px
Vector 63 Occ=2.000000D+00 E=-1.100999D-01
MO Center= 1.6D-01, 5.1D-02, 7.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.216928 6 C pz 158 0.216494 6 C pz
42 -0.207616 2 C pz 38 -0.191602 2 C pz
100 -0.177215 4 C pz 96 -0.176110 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.879377D-02
MO Center= -6.5D-01, -1.7D-01, -1.3D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.236975 7 C s 13 0.228363 1 C pz
256 -0.222746 12 N pz 252 -0.194651 12 N pz
101 0.192486 4 C s 285 0.189520 13 N pz
9 0.189398 1 C pz 227 -0.179308 10 H s
129 -0.173086 5 C pz 281 0.169508 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.077801D-02
MO Center= 1.2D+00, 7.6D-02, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.406295 7 C s 314 -0.281922 14 N pz
310 -0.245236 14 N pz 547 0.245200 23 H s
16 0.244382 1 C py 459 0.201362 19 O pz
217 0.198696 9 H s 488 0.188302 20 O pz
285 -0.186726 13 N pz 74 0.180490 3 C py
Vector 66 Occ=0.000000D+00 E= 8.361123D-02
MO Center= -2.6D-01, 2.1D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.219877 2 C px 227 -0.919517 10 H s
257 -0.919511 12 N s 537 -0.901296 22 H s
188 0.874406 7 C s 75 -0.776027 3 C pz
15 0.752112 1 C px 160 -0.728073 6 C px
344 0.594920 15 O s 259 0.539087 12 N py
Vector 67 Occ=0.000000D+00 E= 9.652337D-02
MO Center= 4.9D-01, 2.5D+00, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.627325 7 C s 101 3.184127 4 C s
44 2.947359 2 C px 45 2.857538 2 C py
43 -2.642196 2 C s 14 2.476613 1 C s
207 2.220025 8 H s 74 1.935716 3 C py
16 1.874104 1 C py 217 1.484872 9 H s
Vector 68 Occ=0.000000D+00 E= 1.134142D-01
MO Center= -3.2D-01, 8.9D-01, 3.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.647975 7 C s 101 8.594891 4 C s
14 6.811955 1 C s 16 5.011180 1 C py
102 -4.284561 4 C px 72 4.007726 3 C s
74 3.529311 3 C py 45 3.276662 2 C py
190 3.242024 7 C py 547 -3.099763 23 H s
Vector 69 Occ=0.000000D+00 E= 1.147340D-01
MO Center= -2.8D-01, 9.1D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.706329 7 C s 75 -3.088992 3 C pz
217 3.042113 9 H s 547 2.633912 23 H s
74 2.342044 3 C py 101 2.282189 4 C s
16 1.862342 1 C py 537 -1.757477 22 H s
227 -1.670620 10 H s 237 1.654161 11 H s
Vector 70 Occ=0.000000D+00 E= 1.250683D-01
MO Center= 7.9D-01, 1.9D-01, 8.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -4.901116 11 H s 131 3.355418 5 C px
547 3.256489 23 H s 227 3.138849 10 H s
286 2.892909 13 N s 132 -2.707847 5 C py
207 -2.566216 8 H s 73 2.513746 3 C px
103 2.393877 4 C py 315 2.211239 14 N s
Vector 71 Occ=0.000000D+00 E= 1.332889D-01
MO Center= -9.9D-01, 6.3D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 3.570502 23 H s 75 -2.999091 3 C pz
217 -2.683629 9 H s 188 -2.224572 7 C s
537 -2.140130 22 H s 227 1.921999 10 H s
104 1.724645 4 C pz 207 1.625195 8 H s
16 1.607111 1 C py 74 1.540562 3 C py
Vector 72 Occ=0.000000D+00 E= 1.388851D-01
MO Center= 4.4D-01, 1.9D+00, -5.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -7.997142 10 H s 237 -5.141774 11 H s
189 -4.403907 7 C px 131 3.408695 5 C px
207 3.216328 8 H s 132 -2.694624 5 C py
217 2.553292 9 H s 16 -2.350588 1 C py
161 2.192748 6 C py 73 2.014086 3 C px
Vector 73 Occ=0.000000D+00 E= 1.419072D-01
MO Center= 3.1D-01, 9.2D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.601558 8 H s 217 -3.419830 9 H s
191 1.989484 7 C pz 547 1.397356 23 H s
17 -1.393891 1 C pz 315 1.275525 14 N s
160 -1.153786 6 C px 188 -1.008336 7 C s
286 0.983204 13 N s 162 0.791275 6 C pz
Vector 74 Occ=0.000000D+00 E= 1.524644D-01
MO Center= -4.6D-01, 9.7D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.488699 7 C s 257 9.002308 12 N s
44 8.649122 2 C px 43 -5.858077 2 C s
315 5.664659 14 N s 16 5.355552 1 C py
101 5.325453 4 C s 14 4.592868 1 C s
190 3.974070 7 C py 74 3.762097 3 C py
Vector 75 Occ=0.000000D+00 E= 1.682524D-01
MO Center= 3.1D-01, -1.3D+00, -1.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.194477 13 N s 103 9.597038 4 C py
188 -5.589719 7 C s 45 4.560133 2 C py
237 3.432014 11 H s 315 3.383635 14 N s
161 2.812675 6 C py 43 -2.618100 2 C s
72 -2.548254 3 C s 344 -2.381491 15 O s
Vector 76 Occ=0.000000D+00 E= 1.788501D-01
MO Center= 7.0D-01, 7.4D-01, -2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.970815 6 C px 44 9.776644 2 C px
257 9.275992 12 N s 315 -8.845371 14 N s
227 5.574965 10 H s 15 -4.521774 1 C px
102 4.364961 4 C px 46 4.136269 2 C pz
161 3.244422 6 C py 344 -3.052910 15 O s
Vector 77 Occ=0.000000D+00 E= 1.812906D-01
MO Center= 6.2D-01, -2.3D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.316820 7 C s 101 -8.240645 4 C s
16 -6.937662 1 C py 257 6.711110 12 N s
14 -6.447677 1 C s 102 4.505241 4 C px
74 -4.502939 3 C py 72 -4.471697 3 C s
15 -4.401160 1 C px 190 -4.206429 7 C py
Vector 78 Occ=0.000000D+00 E= 1.863120D-01
MO Center= -2.7D-01, 8.8D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.538851 7 C s 101 -9.115919 4 C s
16 -8.489266 1 C py 14 -7.961069 1 C s
44 -7.408043 2 C px 45 -5.431553 2 C py
190 -5.376569 7 C py 74 -4.807330 3 C py
43 4.326618 2 C s 160 -3.033389 6 C px
Vector 79 Occ=0.000000D+00 E= 1.925382D-01
MO Center= 1.2D-01, 5.6D-02, -6.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.573966 7 C s 101 -16.658686 4 C s
14 -14.417949 1 C s 16 -13.630115 1 C py
45 -10.194731 2 C py 190 -9.740594 7 C py
74 -8.519784 3 C py 102 6.255070 4 C px
72 -5.923318 3 C s 43 5.803589 2 C s
Vector 80 Occ=0.000000D+00 E= 1.991583D-01
MO Center= -3.0D-01, 1.0D+00, -2.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.146814 7 C s 101 -9.262378 4 C s
14 -6.980510 1 C s 286 5.274325 13 N s
16 -4.833812 1 C py 74 -4.601248 3 C py
45 -4.369338 2 C py 72 -4.343339 3 C s
103 3.880069 4 C py 460 3.710190 19 O s
Vector 81 Occ=0.000000D+00 E= 2.042461D-01
MO Center= -1.1D-01, 9.8D-01, -9.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.272104 7 C s 101 -7.669661 4 C s
14 -6.810121 1 C s 72 -4.906342 3 C s
46 4.635516 2 C pz 207 4.475108 8 H s
16 -4.224873 1 C py 74 -4.208716 3 C py
190 -4.090187 7 C py 73 3.900657 3 C px
Vector 82 Occ=0.000000D+00 E= 2.145549D-01
MO Center= -1.5D-01, 1.5D+00, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.296668 7 C s 74 5.751937 3 C py
43 -5.541284 2 C s 101 5.434426 4 C s
286 -5.139063 13 N s 217 4.213795 9 H s
16 3.937984 1 C py 102 -3.732884 4 C px
431 3.365987 18 O s 14 3.365701 1 C s
Vector 83 Occ=0.000000D+00 E= 2.212739D-01
MO Center= -6.8D-01, -2.4D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.662225 7 C s 101 -8.222445 4 C s
102 7.161797 4 C px 14 -6.878001 1 C s
160 6.673588 6 C px 257 6.315187 12 N s
131 -5.947437 5 C px 315 -5.532078 14 N s
547 5.320946 23 H s 72 -5.104957 3 C s
Vector 84 Occ=0.000000D+00 E= 2.225489D-01
MO Center= -6.0D-01, -2.9D-01, 4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.184559 12 N s 188 -6.826866 7 C s
73 -6.777533 3 C px 44 6.059562 2 C px
547 -4.499143 23 H s 344 -4.089868 15 O s
315 -3.886462 14 N s 101 3.537202 4 C s
75 3.163715 3 C pz 14 3.059224 1 C s
Vector 85 Occ=0.000000D+00 E= 2.238116D-01
MO Center= 3.1D-01, 1.4D+00, -3.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.254290 7 C s 101 -7.167111 4 C s
16 -5.621834 1 C py 14 -5.519332 1 C s
44 -5.457012 2 C px 217 -4.963172 9 H s
74 -4.314295 3 C py 286 4.114110 13 N s
104 3.984707 4 C pz 191 3.849279 7 C pz
Vector 86 Occ=0.000000D+00 E= 2.268069D-01
MO Center= -8.4D-02, 3.8D-01, -4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.784656 7 C s 101 -12.470486 4 C s
14 -9.999094 1 C s 16 -7.939041 1 C py
74 -7.132902 3 C py 190 -6.198303 7 C py
75 5.955908 3 C pz 315 5.468854 14 N s
45 -5.392788 2 C py 73 5.306070 3 C px
Vector 87 Occ=0.000000D+00 E= 2.341849D-01
MO Center= -3.2D-01, -5.5D-01, -7.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.561297 7 C s 75 7.086781 3 C pz
547 -5.084721 23 H s 131 -4.560435 5 C px
101 -4.137579 4 C s 17 3.687287 1 C pz
14 -3.624352 1 C s 46 -3.564626 2 C pz
16 -3.480770 1 C py 257 -3.378335 12 N s
Vector 88 Occ=0.000000D+00 E= 2.398414D-01
MO Center= 1.9D-01, 5.5D-01, -1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.057475 7 C s 101 -8.388384 4 C s
227 8.195825 10 H s 15 -8.180868 1 C px
14 -8.169308 1 C s 16 -7.223029 1 C py
74 -6.458743 3 C py 190 -6.453857 7 C py
189 5.627181 7 C px 237 4.991071 11 H s
Vector 89 Occ=0.000000D+00 E= 2.436189D-01
MO Center= 4.7D-01, -6.2D-01, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.838180 7 C s 286 -12.050259 13 N s
103 -9.318512 4 C py 257 5.892917 12 N s
132 5.771902 5 C py 402 5.467657 17 O s
161 -5.241498 6 C py 101 -4.728294 4 C s
237 4.557968 11 H s 45 -4.500542 2 C py
Vector 90 Occ=0.000000D+00 E= 2.443535D-01
MO Center= 8.1D-01, 7.2D-02, -9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.659996 7 C s 131 -4.501218 5 C px
373 -4.362790 16 O s 237 3.935903 11 H s
104 -3.848370 4 C pz 191 3.728499 7 C pz
14 -3.664547 1 C s 344 3.653109 15 O s
259 3.600285 12 N py 101 -3.595511 4 C s
Vector 91 Occ=0.000000D+00 E= 2.500582D-01
MO Center= 2.2D-02, -3.5D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.161367 7 C s 286 12.603389 13 N s
45 12.304040 2 C py 315 -11.933125 14 N s
103 9.326970 4 C py 160 6.911567 6 C px
431 -5.976236 18 O s 75 5.541516 3 C pz
161 5.256360 6 C py 14 5.179736 1 C s
Vector 92 Occ=0.000000D+00 E= 2.553434D-01
MO Center= 4.2D-01, 1.2D+00, -8.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.037642 7 C s 16 16.422634 1 C py
101 11.853377 4 C s 43 -9.479684 2 C s
14 9.282393 1 C s 44 9.184348 2 C px
74 8.519623 3 C py 227 7.695600 10 H s
315 7.374259 14 N s 257 6.421612 12 N s
Vector 93 Occ=0.000000D+00 E= 2.565406D-01
MO Center= 1.8D-02, 5.2D-01, -8.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.166228 7 C s 16 -11.782007 1 C py
101 -11.626735 4 C s 14 -8.773210 1 C s
75 7.202617 3 C pz 45 -6.734609 2 C py
46 -6.703725 2 C pz 102 6.350446 4 C px
44 -6.095557 2 C px 43 6.037359 2 C s
Vector 94 Occ=0.000000D+00 E= 2.659267D-01
MO Center= 2.2D-01, 7.3D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.346697 14 N s 373 6.336824 16 O s
259 -5.461858 12 N py 257 -5.225288 12 N s
160 -4.881567 6 C px 489 -4.681431 20 O s
133 4.354847 5 C pz 286 3.759891 13 N s
162 -3.741594 6 C pz 104 -3.492553 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.731108D-01
MO Center= 7.2D-01, 4.6D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.744334 7 C s 315 -13.600698 14 N s
160 11.003223 6 C px 257 -9.981655 12 N s
16 -8.272113 1 C py 43 8.196032 2 C s
101 -7.551056 4 C s 15 -7.438361 1 C px
373 6.646853 16 O s 286 -6.511217 13 N s
Vector 96 Occ=0.000000D+00 E= 2.784725D-01
MO Center= 3.0D-02, 6.8D-01, -2.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.608838 1 C px 44 -8.235400 2 C px
102 -6.429081 4 C px 45 -6.027817 2 C py
259 5.990231 12 N py 131 5.599765 5 C px
460 5.507811 19 O s 315 -5.387653 14 N s
72 5.266150 3 C s 317 -5.085124 14 N py
Vector 97 Occ=0.000000D+00 E= 2.843473D-01
MO Center= 6.1D-01, 2.7D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.028832 13 N px 17 6.360494 1 C pz
402 -6.342502 17 O s 431 6.286923 18 O s
188 -5.707746 7 C s 46 -4.936070 2 C pz
162 -4.386660 6 C pz 45 4.026001 2 C py
102 -3.945765 4 C px 460 3.780075 19 O s
Vector 98 Occ=0.000000D+00 E= 2.883388D-01
MO Center= 1.5D-01, -4.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.912865 7 C s 16 15.745019 1 C py
74 14.508210 3 C py 101 13.141434 4 C s
103 -8.309893 4 C py 286 -8.179153 13 N s
14 8.022300 1 C s 43 -6.896054 2 C s
161 -6.295496 6 C py 132 6.111410 5 C py
Vector 99 Occ=0.000000D+00 E= 2.919416D-01
MO Center= 1.1D-01, 7.2D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -16.357591 12 N s 315 -13.721076 14 N s
188 12.893178 7 C s 160 10.321150 6 C px
43 8.544133 2 C s 102 7.574180 4 C px
16 -7.471373 1 C py 131 -7.111014 5 C px
15 -6.189636 1 C px 17 -6.069959 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.944391D-01
MO Center= -3.6D-01, -1.3D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.371995 13 N s 103 9.143272 4 C py
188 8.607584 7 C s 74 -6.749430 3 C py
161 5.993481 6 C py 16 -5.794060 1 C py
132 -5.614836 5 C py 101 -4.713354 4 C s
43 4.352667 2 C s 75 4.329932 3 C pz
Vector 101 Occ=0.000000D+00 E= 2.988020D-01
MO Center= 6.9D-02, -7.0D-02, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -15.304578 1 C py 188 14.973728 7 C s
161 14.095625 6 C py 74 -12.938949 3 C py
315 -11.305677 14 N s 43 10.108554 2 C s
101 -9.714730 4 C s 44 -9.214922 2 C px
257 -7.984561 12 N s 103 7.124689 4 C py
Vector 102 Occ=0.000000D+00 E= 3.032152D-01
MO Center= -1.4D-02, 4.1D-01, -5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.917109 7 C s 14 -14.864703 1 C s
286 14.107972 13 N s 101 -13.493185 4 C s
44 -11.175016 2 C px 45 -10.929183 2 C py
17 9.766169 1 C pz 190 -8.765839 7 C py
431 -8.438383 18 O s 257 -8.437121 12 N s
Vector 103 Occ=0.000000D+00 E= 3.049349D-01
MO Center= 1.2D-01, 8.6D-01, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.678356 7 C s 101 20.717827 4 C s
14 19.105366 1 C s 16 15.624155 1 C py
44 12.468417 2 C px 74 10.970476 3 C py
190 10.727577 7 C py 286 -10.695996 13 N s
45 10.680799 2 C py 72 7.738552 3 C s
Vector 104 Occ=0.000000D+00 E= 3.101631D-01
MO Center= -3.8D-01, 7.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 30.613362 12 N s 44 25.097816 2 C px
160 22.059326 6 C px 315 -17.995920 14 N s
45 -15.794093 2 C py 15 -13.957180 1 C px
188 13.106112 7 C s 102 10.794981 4 C px
373 -10.223779 16 O s 101 -7.689785 4 C s
Vector 105 Occ=0.000000D+00 E= 3.222812D-01
MO Center= 6.0D-01, 1.4D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 15.012520 6 C py 132 -14.347488 5 C py
287 -12.762233 13 N px 317 -12.613373 14 N py
460 9.431732 19 O s 402 9.130156 17 O s
102 8.975991 4 C px 431 -8.405498 18 O s
489 -7.786128 20 O s 15 7.620445 1 C px
Vector 106 Occ=0.000000D+00 E= 3.237731D-01
MO Center= -2.3D-01, -1.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -43.581064 7 C s 101 22.355517 4 C s
103 18.434804 4 C py 45 17.680495 2 C py
16 17.275134 1 C py 14 16.446713 1 C s
286 14.819914 13 N s 190 12.669287 7 C py
15 10.835075 1 C px 257 -10.291313 12 N s
Vector 107 Occ=0.000000D+00 E= 3.277202D-01
MO Center= -5.1D-02, -4.3D-03, 8.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.127693 6 C px 315 -13.799702 14 N s
286 11.720065 13 N s 103 11.386438 4 C py
15 -9.461273 1 C px 259 -9.201826 12 N py
74 -8.296374 3 C py 344 -7.497213 15 O s
46 7.368609 2 C pz 373 6.696722 16 O s
Vector 108 Occ=0.000000D+00 E= 3.322639D-01
MO Center= 8.5D-01, -3.4D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.980010 7 C s 16 -20.857963 1 C py
101 -19.848903 4 C s 14 -15.087893 1 C s
286 -14.532662 13 N s 103 -14.481786 4 C py
45 -10.963205 2 C py 190 -9.232285 7 C py
44 -9.133366 2 C px 74 -8.383953 3 C py
Vector 109 Occ=0.000000D+00 E= 3.356233D-01
MO Center= -3.6D-01, 2.3D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.290258 7 C s 45 -7.007925 2 C py
257 5.973793 12 N s 15 4.527014 1 C px
16 -4.407436 1 C py 17 4.343724 1 C pz
259 4.243914 12 N py 160 -3.960250 6 C px
287 -3.911891 13 N px 373 -3.888429 16 O s
Vector 110 Occ=0.000000D+00 E= 3.408247D-01
MO Center= 4.1D-01, 5.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.634024 12 N s 188 -10.554736 7 C s
16 10.021451 1 C py 43 -7.732542 2 C s
44 6.344241 2 C px 161 -5.488192 6 C py
315 5.300294 14 N s 101 4.968244 4 C s
162 -4.658924 6 C pz 74 4.615826 3 C py
Vector 111 Occ=0.000000D+00 E= 3.478501D-01
MO Center= -1.8D-01, 4.8D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.893891 12 N s 315 10.970615 14 N s
286 6.866157 13 N s 43 -6.826714 2 C s
44 6.752285 2 C px 188 -6.413744 7 C s
159 -5.003372 6 C s 16 4.224668 1 C py
103 4.037454 4 C py 344 -3.864421 15 O s
Vector 112 Occ=0.000000D+00 E= 3.520215D-01
MO Center= 6.1D-02, 1.9D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.230438 12 N s 286 -9.933351 13 N s
44 -8.902049 2 C px 17 -6.224384 1 C pz
162 4.968222 6 C pz 46 4.296584 2 C pz
15 4.239705 1 C px 315 -3.884743 14 N s
39 3.875278 2 C s 43 3.536272 2 C s
Vector 113 Occ=0.000000D+00 E= 3.592562D-01
MO Center= -1.5D-01, -8.6D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.577352 7 C s 44 -9.067228 2 C px
257 -6.979162 12 N s 74 -5.170816 3 C py
16 -4.240118 1 C py 286 -4.188309 13 N s
104 3.868708 4 C pz 101 -3.794554 4 C s
14 -3.305120 1 C s 160 -3.196674 6 C px
Vector 114 Occ=0.000000D+00 E= 3.626768D-01
MO Center= 6.2D-01, 4.0D-01, 9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.952251 7 C s 16 14.156330 1 C py
101 11.655383 4 C s 14 8.006720 1 C s
43 -7.838501 2 C s 45 6.679561 2 C py
102 -6.256495 4 C px 74 5.784824 3 C py
161 -4.286643 6 C py 15 4.271159 1 C px
Vector 115 Occ=0.000000D+00 E= 3.699959D-01
MO Center= -7.2D-02, 2.1D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.121432 2 C px 188 -8.897675 7 C s
315 -6.304211 14 N s 257 5.702824 12 N s
160 5.653505 6 C px 14 4.450345 1 C s
15 -4.220419 1 C px 258 -4.172344 12 N px
344 -3.905927 15 O s 259 -3.807331 12 N py
Vector 116 Occ=0.000000D+00 E= 3.748548D-01
MO Center= 2.2D-02, -7.5D-01, 6.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.256559 13 N s 131 5.290078 5 C px
160 -5.022361 6 C px 17 -4.898096 1 C pz
46 4.627347 2 C pz 257 4.557661 12 N s
132 4.440745 5 C py 317 3.747768 14 N py
460 -3.383518 19 O s 162 3.207807 6 C pz
Vector 117 Occ=0.000000D+00 E= 3.791361D-01
MO Center= -4.0D-02, 1.2D-01, 1.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -7.740020 2 C px 286 -5.949967 13 N s
132 5.684539 5 C py 15 4.866193 1 C px
103 -4.469339 4 C py 160 -4.303180 6 C px
75 4.232503 3 C pz 315 -4.029026 14 N s
74 -3.821749 3 C py 73 3.782606 3 C px
Vector 118 Occ=0.000000D+00 E= 3.833700D-01
MO Center= -2.6D-01, 2.4D-03, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.778392 14 N s 188 7.241343 7 C s
74 6.026244 3 C py 15 -5.739519 1 C px
45 -5.604360 2 C py 287 -5.198936 13 N px
257 -4.532835 12 N s 132 -4.404929 5 C py
489 -3.616315 20 O s 259 3.517298 12 N py
Vector 119 Occ=0.000000D+00 E= 3.897412D-01
MO Center= 4.3D-01, -2.4D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.458665 7 C s 101 -26.694970 4 C s
14 -22.221018 1 C s 16 -19.639136 1 C py
45 -13.615915 2 C py 74 -13.146778 3 C py
190 -11.776843 7 C py 72 -10.706336 3 C s
130 -8.460114 5 C s 286 7.599455 13 N s
Vector 120 Occ=0.000000D+00 E= 3.928600D-01
MO Center= -2.9D-01, 2.3D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.860421 7 C s 257 11.603207 12 N s
132 -8.564958 5 C py 101 -8.455886 4 C s
103 7.642312 4 C py 286 6.712993 13 N s
161 6.448314 6 C py 14 -5.876634 1 C s
16 -5.289758 1 C py 45 -5.237376 2 C py
Vector 121 Occ=0.000000D+00 E= 4.053455D-01
MO Center= -3.4D-01, -3.0D-01, 8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 14.147506 1 C px 74 12.638952 3 C py
16 11.850237 1 C py 101 10.133632 4 C s
160 -9.075152 6 C px 259 8.284684 12 N py
103 -7.723527 4 C py 188 -7.623327 7 C s
102 -6.683845 4 C px 44 -6.638018 2 C px
Vector 122 Occ=0.000000D+00 E= 4.073790D-01
MO Center= -1.8D-01, -5.4D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.597173 7 C s 103 11.187575 4 C py
132 -10.430863 5 C py 101 10.227457 4 C s
14 10.006766 1 C s 45 9.549457 2 C py
161 9.194660 6 C py 75 7.919103 3 C pz
72 6.079021 3 C s 104 -5.978520 4 C pz
Vector 123 Occ=0.000000D+00 E= 4.115080D-01
MO Center= -4.3D-01, 4.3D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -9.554502 12 N py 257 7.389563 12 N s
72 -7.163723 3 C s 188 6.574549 7 C s
344 -6.178231 15 O s 44 6.020960 2 C px
101 -5.787132 4 C s 102 5.783468 4 C px
373 5.381832 16 O s 286 5.373977 13 N s
Vector 124 Occ=0.000000D+00 E= 4.139806D-01
MO Center= -9.4D-01, -5.0D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.670113 7 C s 257 -8.756226 12 N s
103 -8.487438 4 C py 45 -8.180253 2 C py
101 -7.719016 4 C s 16 -7.497243 1 C py
43 7.350922 2 C s 46 -6.686468 2 C pz
287 5.928941 13 N px 15 -5.787355 1 C px
Vector 125 Occ=0.000000D+00 E= 4.203766D-01
MO Center= 3.4D-01, 6.1D-03, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -6.938419 12 N s 131 6.846882 5 C px
287 6.792588 13 N px 102 -6.509186 4 C px
14 5.982333 1 C s 75 -5.458524 3 C pz
15 5.160259 1 C px 72 4.872424 3 C s
74 4.766098 3 C py 431 4.583755 18 O s
Vector 126 Occ=0.000000D+00 E= 4.221547D-01
MO Center= -2.5D-01, -3.3D-01, -7.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.668279 4 C px 74 -7.421426 3 C py
188 6.822309 7 C s 131 -6.639080 5 C px
287 -6.538603 13 N px 103 6.279865 4 C py
45 5.619504 2 C py 317 -5.556950 14 N py
259 -5.460369 12 N py 161 5.311609 6 C py
Vector 127 Occ=0.000000D+00 E= 4.290342D-01
MO Center= 8.3D-01, 6.2D-01, -5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.968406 7 C s 45 13.306394 2 C py
160 -12.513030 6 C px 14 11.892776 1 C s
102 -11.435141 4 C px 101 11.344600 4 C s
131 10.420610 5 C px 15 9.177627 1 C px
16 6.954231 1 C py 287 6.084692 13 N px
Vector 128 Occ=0.000000D+00 E= 4.325125D-01
MO Center= 3.1D-01, -9.8D-01, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.743381 1 C py 188 -15.002287 7 C s
101 10.804589 4 C s 44 9.635246 2 C px
104 -9.277883 4 C pz 14 7.453012 1 C s
131 -6.498408 5 C px 289 6.230476 13 N pz
43 -6.202623 2 C s 17 -4.963107 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.368175D-01
MO Center= -3.1D-01, -3.9D-01, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -10.478262 13 N px 188 9.047750 7 C s
431 -7.456585 18 O s 102 7.167245 4 C px
73 -6.107857 3 C px 16 -5.675554 1 C py
132 -5.127264 5 C py 315 -5.099989 14 N s
161 5.021795 6 C py 402 4.806280 17 O s
Vector 130 Occ=0.000000D+00 E= 4.394537D-01
MO Center= -6.8D-01, -2.4D-01, 5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.751148 7 C s 16 -11.089147 1 C py
44 -10.388973 2 C px 101 -8.208813 4 C s
14 -6.492205 1 C s 317 6.320915 14 N py
160 -5.996943 6 C px 17 5.828862 1 C pz
103 -5.392793 4 C py 131 5.092422 5 C px
Vector 131 Occ=0.000000D+00 E= 4.428092D-01
MO Center= 5.9D-01, 3.8D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -18.877757 1 C py 161 11.809146 6 C py
102 8.943938 4 C px 101 -8.553671 4 C s
188 8.262819 7 C s 43 7.135208 2 C s
132 -6.989754 5 C py 287 -5.966133 13 N px
189 -5.895142 7 C px 317 -5.443702 14 N py
Vector 132 Occ=0.000000D+00 E= 4.480910D-01
MO Center= 6.7D-01, 5.2D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.164748 1 C py 15 10.874527 1 C px
44 -8.259418 2 C px 160 -7.990369 6 C px
161 -6.053477 6 C py 132 5.737568 5 C py
318 5.607535 14 N pz 258 5.597290 12 N px
162 -4.975159 6 C pz 102 -4.751192 4 C px
Vector 133 Occ=0.000000D+00 E= 4.520427D-01
MO Center= -5.5D-01, -4.0D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.853079 7 C s 101 -13.223300 4 C s
45 -12.945366 2 C py 16 -10.965455 1 C py
14 -10.583132 1 C s 131 9.434677 5 C px
103 -8.630256 4 C py 43 7.552843 2 C s
190 -7.369880 7 C py 161 -6.117166 6 C py
Vector 134 Occ=0.000000D+00 E= 4.558116D-01
MO Center= -3.6D-01, 4.2D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.389441 1 C px 160 -11.392494 6 C px
16 9.898934 1 C py 188 -9.040145 7 C s
258 8.897174 12 N px 44 -8.303674 2 C px
101 7.736093 4 C s 317 -7.336730 14 N py
316 7.200422 14 N px 460 6.359896 19 O s
Vector 135 Occ=0.000000D+00 E= 4.577217D-01
MO Center= -3.6D-01, 2.4D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.218306 7 C s 44 8.702536 2 C px
15 -8.470918 1 C px 162 -6.822709 6 C pz
74 6.428831 3 C py 160 6.369156 6 C px
161 -5.503940 6 C py 317 5.325786 14 N py
133 4.861916 5 C pz 259 -4.304237 12 N py
Vector 136 Occ=0.000000D+00 E= 4.647209D-01
MO Center= -6.9D-01, 1.6D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.034396 7 C s 101 -21.292889 4 C s
16 -20.685958 1 C py 14 -16.122283 1 C s
44 -12.869906 2 C px 73 12.823314 3 C px
74 -12.004042 3 C py 43 11.378274 2 C s
132 -9.601094 5 C py 161 8.496971 6 C py
Vector 137 Occ=0.000000D+00 E= 4.681936D-01
MO Center= 5.8D-01, -1.5D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -13.270543 6 C px 132 11.106324 5 C py
15 10.783611 1 C px 103 -10.218073 4 C py
74 8.436059 3 C py 102 -8.132049 4 C px
188 -7.931507 7 C s 161 -7.021347 6 C py
316 6.935092 14 N px 131 6.398242 5 C px
Vector 138 Occ=0.000000D+00 E= 4.727340D-01
MO Center= -3.7D-01, 4.1D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -10.361428 3 C py 16 -8.721887 1 C py
45 8.638774 2 C py 103 6.611011 4 C py
161 5.677554 6 C py 316 5.426896 14 N px
227 -5.407708 10 H s 17 5.297902 1 C pz
162 -4.675622 6 C pz 259 -4.443731 12 N py
Vector 139 Occ=0.000000D+00 E= 4.756398D-01
MO Center= -9.3D-01, 3.1D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.563085 7 C s 101 -14.843316 4 C s
16 -13.858476 1 C py 14 -9.780990 1 C s
45 -7.991339 2 C py 286 7.194806 13 N s
259 6.546430 12 N py 103 -6.426040 4 C py
131 6.332867 5 C px 190 -5.247640 7 C py
Vector 140 Occ=0.000000D+00 E= 4.801075D-01
MO Center= 5.9D-01, 6.7D-01, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -15.894343 14 N py 188 -15.053891 7 C s
161 14.352263 6 C py 132 -12.401294 5 C py
15 10.126194 1 C px 489 -8.629032 20 O s
103 8.381268 4 C py 460 6.856045 19 O s
101 6.448966 4 C s 14 6.228852 1 C s
Vector 141 Occ=0.000000D+00 E= 4.875382D-01
MO Center= -4.7D-01, -1.8D+00, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.496717 4 C py 288 -9.765735 13 N py
188 -8.478149 7 C s 16 7.733425 1 C py
101 7.613761 4 C s 431 -7.519396 18 O s
132 -6.231575 5 C py 45 5.126404 2 C py
74 -4.731558 3 C py 259 -4.410975 12 N py
Vector 142 Occ=0.000000D+00 E= 4.957206D-01
MO Center= 1.0D+00, -2.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.207472 14 N s 316 7.836661 14 N px
155 7.596939 6 C s 188 -7.130001 7 C s
160 -7.011897 6 C px 16 6.670271 1 C py
460 -5.924111 19 O s 489 -5.757626 20 O s
45 5.644598 2 C py 259 -5.638164 12 N py
Vector 143 Occ=0.000000D+00 E= 4.991508D-01
MO Center= 2.6D-02, 6.8D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.474751 4 C py 74 10.673522 3 C py
102 -8.835638 4 C px 131 8.015477 5 C px
132 7.797786 5 C py 188 -7.517541 7 C s
75 -7.367095 3 C pz 101 7.135352 4 C s
16 6.895523 1 C py 161 -6.860215 6 C py
Vector 144 Occ=0.000000D+00 E= 4.994483D-01
MO Center= -4.6D-01, -4.8D-03, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 14.792698 2 C py 188 -14.254995 7 C s
44 -13.896975 2 C px 287 12.892831 13 N px
102 -12.632275 4 C px 74 -11.267688 3 C py
15 10.373338 1 C px 160 -9.633788 6 C px
73 9.083346 3 C px 259 -7.924633 12 N py
Vector 145 Occ=0.000000D+00 E= 5.043510D-01
MO Center= -2.2D-01, 5.3D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.652369 7 C s 315 11.357861 14 N s
160 -10.249640 6 C px 16 8.604554 1 C py
15 8.350091 1 C px 43 -8.259446 2 C s
402 -7.169971 17 O s 316 7.151406 14 N px
287 6.891558 13 N px 489 -6.868448 20 O s
center of mass
--------------
x = -0.00345801 y = -0.05384942 z = 0.01478923
moments of inertia (a.u.)
------------------
3838.080000063854 -135.945653306542 -759.311790484024
-135.945653306542 3566.083084150849 156.967932131892
-759.311790484024 156.967932131892 6782.718627350077
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 0.000707 0.402278 0.402278 -0.803848
1 0 1 0 0.976391 0.688170 0.688170 -0.399949
1 0 0 1 -0.278164 -0.143399 -0.143399 0.008635
2 2 0 0 -107.990910 -880.019368 -880.019368 1652.047826
2 1 1 0 -1.133654 -38.279720 -38.279720 75.425787
2 1 0 1 -7.343751 -196.836689 -196.836689 386.329628
2 0 2 0 -104.723460 -964.839818 -964.839818 1824.956175
2 0 1 1 -0.719157 42.131276 42.131276 -84.981709
2 0 0 2 -72.263166 -119.949916 -119.949916 167.636667
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.351723 2.578427 -0.136157 0.001304 0.000507 0.001119
2 C -1.939956 1.315755 -0.492188 -0.001331 0.000292 -0.003937
3 C -2.306523 -1.534512 -0.425149 -0.004097 -0.004588 0.001073
4 C 0.100653 -2.784354 0.327222 -0.001102 -0.000224 -0.002855
5 C 2.276660 -1.553792 0.804328 -0.001696 0.000283 0.001269
6 C 2.481360 1.089450 0.567856 0.002371 -0.001649 0.002953
7 C 0.680098 5.362862 -0.595139 0.002805 0.000318 0.003206
8 H 2.273780 5.631956 -1.874035 0.000623 -0.000241 -0.001153
9 H 1.195843 6.338532 1.145988 0.001316 0.000379 0.000804
10 H -1.023443 6.192641 -1.360109 -0.001755 0.000240 0.000203
11 H 3.921602 -2.617667 1.376717 0.000554 -0.000300 0.000617
12 N -4.295353 2.618800 -0.783885 -0.003825 -0.001072 -0.004028
13 N 0.050535 -5.469377 0.659808 0.001990 0.000862 -0.003589
14 N 4.918293 2.127162 1.047026 0.002300 0.001408 -0.000645
15 O -6.167000 1.310364 -1.249458 -0.000573 -0.001311 0.000295
16 O -4.458777 4.927265 -0.496260 0.002737 0.002931 -0.000214
17 O 2.023520 -6.582989 1.181349 0.002674 0.000208 0.001918
18 O -2.000253 -6.529595 0.440992 -0.003726 -0.001276 -0.001671
19 O 5.227821 4.437526 0.992747 -0.004032 0.004227 -0.001743
20 O 6.659021 0.654245 1.538682 0.000543 -0.002289 0.000592
21 O -3.112312 -2.546422 -2.800750 -0.004499 -0.002529 0.002185
22 H -3.370552 -1.118987 -3.884572 0.003017 0.001763 0.000710
23 H -3.755663 -1.968710 0.980951 0.004402 0.002064 0.002890
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1232.08 |
----------------------------------------
| WALL | 0.29 | 1237.39 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -960.24737412 -1.4D-03 0.00503 0.00143 0.03676 0.12668 37812.0
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 1.39736 0.00343
2 Stretch 1 6 1.42466 -0.00180
3 Stretch 1 7 1.50342 0.00053
4 Stretch 2 3 1.52113 0.00259
5 Stretch 2 12 1.43278 0.00213
6 Stretch 3 4 1.48949 0.00037
7 Stretch 3 21 1.43140 -0.00181
8 Stretch 3 23 1.09293 -0.00155
9 Stretch 4 5 1.34674 0.00278
10 Stretch 4 13 1.43196 -0.00022
11 Stretch 5 6 1.40850 0.00130
12 Stretch 5 11 1.08000 0.00078
13 Stretch 6 14 1.42437 -0.00011
14 Stretch 7 8 1.09065 0.00117
15 Stretch 7 9 1.09086 0.00119
16 Stretch 7 10 1.08136 0.00148
17 Stretch 12 15 1.23331 0.00114
18 Stretch 12 16 1.23407 0.00268
19 Stretch 13 17 1.23024 0.00260
20 Stretch 13 18 1.22715 0.00404
21 Stretch 14 19 1.23385 0.00369
22 Stretch 14 20 1.23440 0.00197
23 Stretch 21 22 0.95822 0.00053
24 Bend 1 2 3 125.56762 -0.00124
25 Bend 1 2 12 122.64113 -0.00032
26 Bend 1 6 5 120.77264 0.00037
27 Bend 1 6 14 123.33278 -0.00503
28 Bend 1 7 8 108.51674 -0.00023
29 Bend 1 7 9 110.87517 0.00009
30 Bend 1 7 10 111.22888 -0.00036
31 Bend 2 1 6 117.21300 0.00116
32 Bend 2 1 7 123.17302 0.00202
33 Bend 2 3 4 109.72256 -0.00045
34 Bend 2 3 21 112.85781 -0.00026
35 Bend 2 3 23 108.28894 -0.00006
36 Bend 2 12 15 116.74045 0.00052
37 Bend 2 12 16 121.60559 -0.00196
38 Bend 3 2 12 111.64016 0.00156
39 Bend 3 4 5 124.51536 0.00014
40 Bend 3 4 13 117.23283 0.00039
41 Bend 3 21 22 105.85757 -0.00232
42 Bend 4 3 21 108.86881 0.00023
43 Bend 4 3 23 108.94892 0.00001
44 Bend 4 5 6 121.95658 0.00010
45 Bend 4 5 11 119.31835 -0.00001
46 Bend 4 13 17 119.15335 -0.00088
47 Bend 4 13 18 117.28568 -0.00006
48 Bend 5 4 13 118.20128 -0.00052
49 Bend 5 6 14 115.89148 0.00466
50 Bend 6 1 7 119.52890 -0.00317
51 Bend 6 5 11 118.72434 -0.00009
52 Bend 6 14 19 119.87127 -0.00339
53 Bend 6 14 20 118.01502 0.00085
54 Bend 8 7 9 105.59579 0.00001
55 Bend 8 7 10 111.05804 0.00030
56 Bend 9 7 10 109.42456 0.00021
57 Bend 15 12 16 121.60721 0.00145
58 Bend 17 13 18 123.55113 0.00093
59 Bend 19 14 20 122.10762 0.00254
60 Bend 21 3 23 108.07432 0.00055
61 Torsion 1 2 3 4 5.48774 -0.00125
62 Torsion 1 2 3 21 -116.11038 -0.00104
63 Torsion 1 2 3 23 124.29065 -0.00152
64 Torsion 1 2 12 15 175.44715 0.00037
65 Torsion 1 2 12 16 -7.00172 0.00062
66 Torsion 1 6 5 4 1.48727 -0.00017
67 Torsion 1 6 5 11 -178.82693 -0.00038
68 Torsion 1 6 14 19 3.94517 -0.00013
69 Torsion 1 6 14 20 -176.93307 0.00000
70 Torsion 2 1 6 5 2.08931 0.00017
71 Torsion 2 1 6 14 -178.57810 -0.00018
72 Torsion 2 1 7 8 -126.85651 0.00021
73 Torsion 2 1 7 9 117.60148 0.00029
74 Torsion 2 1 7 10 -4.40286 0.00020
75 Torsion 2 3 4 5 -1.62895 0.00107
76 Torsion 2 3 4 13 175.73218 0.00111
77 Torsion 2 3 21 22 -4.59135 0.00055
78 Torsion 3 2 1 6 -5.85579 0.00061
79 Torsion 3 2 1 7 170.76862 0.00080
80 Torsion 3 2 12 15 -8.79353 0.00026
81 Torsion 3 2 12 16 168.75760 0.00052
82 Torsion 3 4 5 6 -1.56249 -0.00054
83 Torsion 3 4 5 11 178.75352 -0.00034
84 Torsion 3 4 13 17 177.10046 0.00073
85 Torsion 3 4 13 18 -3.99997 0.00060
86 Torsion 4 3 2 12 -170.12200 -0.00119
87 Torsion 4 3 21 22 -126.67084 0.00113
88 Torsion 4 5 6 14 -177.89290 0.00022
89 Torsion 5 4 3 21 122.33078 0.00059
90 Torsion 5 4 3 23 -120.02402 0.00139
91 Torsion 5 4 13 17 -5.36667 0.00079
92 Torsion 5 4 13 18 173.53289 0.00066
93 Torsion 5 6 1 7 -174.66359 -0.00019
94 Torsion 5 6 14 19 -176.69225 -0.00050
95 Torsion 5 6 14 20 2.42950 -0.00037
96 Torsion 6 1 2 12 169.29696 0.00061
97 Torsion 6 1 7 8 49.69330 0.00056
98 Torsion 6 1 7 9 -65.84871 0.00063
99 Torsion 6 1 7 10 172.14695 0.00054
100 Torsion 6 5 4 13 -178.90007 -0.00061
101 Torsion 7 1 2 12 -14.07863 0.00081
102 Torsion 7 1 6 14 4.66899 -0.00055
103 Torsion 11 5 4 13 1.41595 -0.00041
104 Torsion 11 5 6 14 1.79290 0.00001
105 Torsion 12 2 3 21 68.27988 -0.00098
106 Torsion 12 2 3 23 -51.31909 -0.00147
107 Torsion 13 4 3 21 -60.30810 0.00064
108 Torsion 13 4 3 23 57.33711 0.00144
109 Torsion 22 21 3 23 115.13139 0.00068
Restricting large step in mode 1 eval= 1.1D-02 step= 3.4D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.11608E-07
Largest S eigenvalue : 5.63867E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.12D-07 5.99D-07 9.02D-07 9.86D-07 2.21D-06 5.64D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 37515.5
Time prior to 1st pass: 37515.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685049
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2449291153 -2.23D+03 7.29D-04 2.54D-02 37877.3
d= 0,ls=0.0,diis 2 -960.2486645600 -3.74D-03 1.05D-04 9.73D-04 38237.6
d= 0,ls=0.0,diis 3 -960.2484403246 2.24D-04 7.17D-05 3.64D-03 38595.6
d= 0,ls=0.0,diis 4 -960.2487791044 -3.39D-04 1.90D-05 1.35D-04 38954.9
d= 0,ls=0.0,diis 5 -960.2487891910 -1.01D-05 9.57D-06 3.29D-05 39314.8
d= 0,ls=0.0,diis 6 -960.2487926794 -3.49D-06 3.08D-06 3.64D-06 39674.7
d= 0,ls=0.0,diis 7 -960.2487930777 -3.98D-07 1.43D-06 5.95D-07 40034.2
Total DFT energy = -960.248793077656
One electron energy = -3853.745392807030
Coulomb energy = 1743.997310572524
Exchange-Corr. energy = -120.196464485325
Nuclear repulsion energy = 1269.695753642175
Numeric. integr. density = 126.000061071622
Total iterative time = 2518.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011427D+01
MO Center= 3.4D-01, 2.8D+00, -3.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565125 7 C s 176 -0.454882 7 C s
Vector 18 Occ=2.000000D+00 E=-1.141177D+00
MO Center= -4.3D-02, -3.1D+00, 4.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.392247 13 N s 423 0.268205 18 O s
394 0.255527 17 O s
Vector 19 Occ=2.000000D+00 E=-1.139547D+00
MO Center= -2.5D+00, 1.4D+00, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.390153 12 N s 336 -0.265400 15 O s
365 -0.258457 16 O s 369 -0.151919 16 O s
Vector 20 Occ=2.000000D+00 E=-1.136596D+00
MO Center= 2.9D+00, 1.2D+00, 6.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391464 14 N s 452 -0.266564 19 O s
481 -0.257883 20 O s 456 -0.152991 19 O s
Vector 21 Occ=2.000000D+00 E=-9.627034D-01
MO Center= -3.3D-01, -2.6D+00, 1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.328717 17 O s 423 -0.309688 18 O s
398 0.236517 17 O s 427 -0.222055 18 O s
279 0.186582 13 N px 510 -0.160875 21 O s
Vector 22 Occ=2.000000D+00 E=-9.578354D-01
MO Center= -2.1D+00, 5.4D-01, -3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.313611 16 O s 336 0.292751 15 O s
369 -0.226689 16 O s 340 0.212343 15 O s
510 0.164194 21 O s 251 -0.160578 12 N py
Vector 23 Occ=2.000000D+00 E=-9.529279D-01
MO Center= 2.9D+00, 1.2D+00, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.356475 20 O s 452 -0.353878 19 O s
485 0.259513 20 O s 456 -0.259246 19 O s
309 -0.194967 14 N py
Vector 24 Occ=2.000000D+00 E=-9.432831D-01
MO Center= -1.7D+00, -6.9D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.436875 21 O s 514 -0.303367 21 O s
336 0.174540 15 O s
Vector 25 Occ=2.000000D+00 E=-8.106185D-01
MO Center= 3.6D-01, 2.0D-01, 7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.245412 6 C s 6 -0.215222 1 C s
122 -0.190490 5 C s 35 -0.183773 2 C s
93 -0.182493 4 C s
Vector 26 Occ=2.000000D+00 E=-7.500320D-01
MO Center= -2.2D-01, -5.1D-01, 6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.274587 4 C s 35 -0.189404 2 C s
6 -0.180438 1 C s 122 0.159580 5 C s
Vector 27 Occ=2.000000D+00 E=-7.362355D-01
MO Center= 3.3D-01, 4.0D-01, 8.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.245476 6 C s 35 0.205689 2 C s
Vector 28 Occ=2.000000D+00 E=-6.691506D-01
MO Center= 1.2D-01, 1.6D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.293332 7 C s 6 0.217580 1 C s
Vector 29 Occ=2.000000D+00 E=-6.306415D-01
MO Center= 4.5D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.208533 13 N s 122 0.177319 5 C s
307 -0.175528 14 N s 188 -0.159024 7 C s
Vector 30 Occ=2.000000D+00 E=-6.117610D-01
MO Center= -4.5D-01, -4.4D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.324992 3 C s 122 -0.247270 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747582D-01
MO Center= 1.1D-01, 9.0D-01, -9.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.278666 7 C s 6 0.219098 1 C s
278 0.150584 13 N s
Vector 32 Occ=2.000000D+00 E=-4.994640D-01
MO Center= -3.9D-02, 9.6D-01, -2.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.209104 12 N s 307 -0.206302 14 N s
340 -0.173057 15 O s 151 0.169991 6 C s
336 -0.169306 15 O s 485 0.166905 20 O s
481 0.164923 20 O s 369 -0.162302 16 O s
35 -0.159100 2 C s
Vector 33 Occ=2.000000D+00 E=-4.889292D-01
MO Center= -3.5D-02, -3.7D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.199701 13 N s 398 -0.165391 17 O s
93 -0.164781 4 C s 369 0.163592 16 O s
427 -0.160180 18 O s 423 -0.158883 18 O s
394 -0.157847 17 O s 456 0.156374 19 O s
365 0.150371 16 O s
Vector 34 Occ=2.000000D+00 E=-4.654154D-01
MO Center= 1.9D-01, -1.1D+00, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.245096 7 C s 16 0.173642 1 C py
398 -0.166932 17 O s 427 -0.165829 18 O s
280 -0.161143 13 N py 394 -0.159108 17 O s
423 -0.150365 18 O s
Vector 35 Occ=2.000000D+00 E=-4.485724D-01
MO Center= -4.2D-01, -4.7D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.141027 21 O pz 281 -0.136211 13 N pz
Vector 36 Occ=2.000000D+00 E=-4.394887D-01
MO Center= -5.7D-01, 6.3D-01, -9.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.261811 7 C s 252 -0.224422 12 N pz
Vector 37 Occ=2.000000D+00 E=-4.352533D-01
MO Center= 5.2D-02, -3.2D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.180558 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.305494D-01
MO Center= 1.8D+00, 2.1D-01, 4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.259202 14 N pz 306 0.164302 14 N pz
314 0.163983 14 N pz 281 -0.151789 13 N pz
Vector 39 Occ=2.000000D+00 E=-4.288383D-01
MO Center= -5.6D-01, 5.4D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.173307 12 N pz
Vector 40 Occ=2.000000D+00 E=-4.237928D-01
MO Center= 6.6D-01, -1.2D+00, 2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.205732 17 O s 394 0.180251 17 O s
287 0.158304 13 N px
Vector 41 Occ=2.000000D+00 E=-4.185444D-01
MO Center= -8.9D-01, -2.1D-01, -5.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.297881 7 C s 340 0.206233 15 O s
16 0.177603 1 C py 336 0.173771 15 O s
250 0.159085 12 N px 101 0.151055 4 C s
Vector 42 Occ=2.000000D+00 E=-4.064652D-01
MO Center= 7.6D-01, -7.8D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.162244 13 N px 427 -0.159391 18 O s
Vector 43 Occ=2.000000D+00 E=-3.965166D-01
MO Center= -1.1D+00, 3.9D-01, -2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.176017 12 N py 369 0.159956 16 O s
367 0.155759 16 O py
Vector 44 Occ=2.000000D+00 E=-3.820701D-01
MO Center= 9.5D-01, 2.9D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.150032 5 C py
Vector 45 Occ=2.000000D+00 E=-3.677239D-01
MO Center= -1.0D+00, -3.7D-01, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.205765 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.336704D-01
MO Center= 2.2D-01, 1.6D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -0.176751 9 H s 183 -0.162581 7 C pz
182 -0.152602 7 C py
Vector 47 Occ=2.000000D+00 E=-3.258614D-01
MO Center= 1.3D-01, 8.6D-01, -2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.189631 7 C pz
Vector 48 Occ=2.000000D+00 E=-3.150911D-01
MO Center= -4.6D-02, 1.2D+00, -5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.207085 7 C px 512 0.158726 21 O py
205 -0.155986 8 H s
Vector 49 Occ=2.000000D+00 E=-2.925023D-01
MO Center= 3.3D-01, 1.1D+00, -9.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.158871 10 H s 153 0.156235 6 C py
Vector 50 Occ=2.000000D+00 E=-2.599408D-01
MO Center= -1.0D+00, -3.3D-01, -7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.254099 21 O py 516 -0.217674 21 O py
508 -0.174287 21 O py 514 0.168395 21 O s
66 0.159912 3 C py
Vector 51 Occ=2.000000D+00 E=-2.511461D-01
MO Center= 6.9D-01, 2.1D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.194768 6 C pz 125 -0.193120 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.189767D-01
MO Center= 4.6D-02, 3.7D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.213150 12 N s 366 0.169584 16 O px
453 -0.167624 19 O px 370 0.158349 16 O px
457 -0.156467 19 O px
Vector 53 Occ=2.000000D+00 E=-2.111251D-01
MO Center= -1.5D+00, 1.0D-01, -2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.216132 16 O pz 339 0.202740 15 O pz
372 -0.202069 16 O pz 257 0.194598 12 N s
343 0.186755 15 O pz 188 0.175829 7 C s
45 -0.150188 2 C py
Vector 54 Occ=2.000000D+00 E=-2.087081D-01
MO Center= -4.6D-01, -1.3D+00, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.196442 18 O py 286 -0.192995 13 N s
429 0.178207 18 O py 396 0.176270 17 O py
400 0.163192 17 O py 368 0.160973 16 O pz
339 -0.155804 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.056116D-01
MO Center= 3.5D-03, -2.7D+00, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.274001 18 O pz 430 -0.247723 18 O pz
397 0.237298 17 O pz 401 0.218618 17 O pz
422 -0.183902 18 O pz 188 0.169177 7 C s
396 0.160405 17 O py 393 0.159097 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.044943D-01
MO Center= 2.4D+00, 1.2D+00, 5.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.290622 20 O pz 488 0.265499 20 O pz
455 -0.246986 19 O pz 459 -0.227095 19 O pz
480 0.195664 20 O pz 451 -0.165754 19 O pz
315 0.152026 14 N s
Vector 57 Occ=2.000000D+00 E=-2.018612D-01
MO Center= 4.5D-01, 9.7D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.180904 20 O px 486 0.164937 20 O px
160 -0.163974 6 C px 455 0.157424 19 O pz
Vector 58 Occ=2.000000D+00 E=-1.919122D-01
MO Center= -7.3D-01, -1.1D+00, -2.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.196668 18 O py 429 0.186961 18 O py
Vector 59 Occ=2.000000D+00 E=-1.860910D-01
MO Center= 2.6D-02, -1.1D+00, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.203280 17 O py 400 0.197388 17 O py
287 -0.171193 13 N px 366 -0.162135 16 O px
370 -0.158082 16 O px 431 -0.150246 18 O s
Vector 60 Occ=2.000000D+00 E=-1.827990D-01
MO Center= -7.7D-02, -8.9D-02, 2.0D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.149059 5 C py 453 0.148719 19 O px
457 0.146095 19 O px 161 -0.145493 6 C py
103 -0.142536 4 C py
Vector 61 Occ=2.000000D+00 E=-1.783034D-01
MO Center= -1.3D+00, -2.8D-01, -6.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.267634 21 O px 515 -0.258772 21 O px
507 -0.181192 21 O px 68 0.176609 3 C s
Vector 62 Occ=2.000000D+00 E=-1.752654D-01
MO Center= 7.5D-01, 1.5D+00, 1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.229434 19 O px 457 0.225936 19 O px
483 -0.203982 20 O py 366 0.203852 16 O px
370 0.199649 16 O px 487 -0.182031 20 O py
460 -0.165396 19 O s 449 0.155533 19 O px
Vector 63 Occ=2.000000D+00 E=-1.105240D-01
MO Center= 1.7D-01, 5.8D-02, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.217904 6 C pz 158 -0.216957 6 C pz
42 0.206759 2 C pz 38 0.191913 2 C pz
96 0.175679 4 C pz 100 0.174429 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.893436D-02
MO Center= -7.0D-01, -5.6D-02, 2.4D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.232272 1 C pz 256 -0.228239 12 N pz
188 -0.209115 7 C s 252 -0.199592 12 N pz
9 0.192671 1 C pz 227 -0.185585 10 H s
285 0.182997 13 N pz 343 0.171676 15 O pz
129 -0.165640 5 C pz 281 0.163887 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.086727D-02
MO Center= 1.2D+00, -7.6D-02, 4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.489735 7 C s 16 -0.301447 1 C py
314 0.278954 14 N pz 547 -0.248241 23 H s
310 0.243338 14 N pz 74 -0.202933 3 C py
459 -0.199473 19 O pz 285 0.197982 13 N pz
217 -0.195952 9 H s 101 -0.191084 4 C s
Vector 66 Occ=0.000000D+00 E= 8.328181D-02
MO Center= -3.0D-01, 2.4D-01, -5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.273068 2 C px 188 -1.026012 7 C s
257 0.989016 12 N s 227 0.964339 10 H s
537 0.919124 22 H s 75 0.796510 3 C pz
15 -0.749636 1 C px 160 0.687412 6 C px
344 -0.639235 15 O s 259 -0.575147 12 N py
Vector 67 Occ=0.000000D+00 E= 9.617168D-02
MO Center= 4.7D-01, 2.5D+00, -7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.028595 7 C s 101 -3.148959 4 C s
44 -3.015246 2 C px 45 -2.831522 2 C py
14 -2.688472 1 C s 43 2.518427 2 C s
207 -2.214019 8 H s 16 -2.152231 1 C py
74 -1.914483 3 C py 217 -1.462589 9 H s
Vector 68 Occ=0.000000D+00 E= 1.131756D-01
MO Center= -3.7D-01, 1.3D+00, -5.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.441700 7 C s 101 -8.460124 4 C s
14 -7.080369 1 C s 16 -5.464887 1 C py
102 4.210844 4 C px 72 -4.079925 3 C s
74 -3.814782 3 C py 190 -3.418842 7 C py
45 -3.294347 2 C py 130 -2.796939 5 C s
Vector 69 Occ=0.000000D+00 E= 1.147435D-01
MO Center= -2.3D-01, 5.3D-01, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -3.244780 23 H s 75 3.011949 3 C pz
217 -2.544786 9 H s 237 -2.340823 11 H s
315 1.733103 14 N s 74 -1.675912 3 C py
227 1.633372 10 H s 207 1.598254 8 H s
131 1.518319 5 C px 537 1.405430 22 H s
Vector 70 Occ=0.000000D+00 E= 1.252710D-01
MO Center= 8.1D-01, 3.1D-01, 3.0D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.843814 11 H s 131 -3.290862 5 C px
227 -3.116621 10 H s 547 -3.112362 23 H s
207 2.710383 8 H s 286 -2.688077 13 N s
132 2.650171 5 C py 73 -2.409063 3 C px
315 -2.247418 14 N s 103 -2.223013 4 C py
Vector 71 Occ=0.000000D+00 E= 1.330841D-01
MO Center= -1.0D+00, 7.4D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 3.720576 23 H s 75 -3.041773 3 C pz
217 -3.007490 9 H s 227 2.384505 10 H s
537 -2.070420 22 H s 73 1.796970 3 C px
104 1.783830 4 C pz 16 1.517046 1 C py
207 1.465352 8 H s 74 1.456116 3 C py
Vector 72 Occ=0.000000D+00 E= 1.388882D-01
MO Center= 4.8D-01, 1.7D+00, -5.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -7.675773 10 H s 237 -5.257986 11 H s
189 -4.243959 7 C px 131 3.507500 5 C px
207 3.279945 8 H s 132 -2.806136 5 C py
16 -2.678533 1 C py 73 2.330656 3 C px
217 2.291736 9 H s 161 2.182146 6 C py
Vector 73 Occ=0.000000D+00 E= 1.422953D-01
MO Center= 2.6D-01, 8.5D-01, 1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -3.520489 8 H s 217 3.307379 9 H s
191 -1.955636 7 C pz 315 -1.437361 14 N s
17 1.413069 1 C pz 547 -1.384639 23 H s
188 1.179125 7 C s 160 1.170707 6 C px
286 -1.009835 13 N s 43 0.841475 2 C s
Vector 74 Occ=0.000000D+00 E= 1.524210D-01
MO Center= -4.6D-01, 9.8D-01, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.618435 7 C s 257 8.770262 12 N s
44 8.410061 2 C px 315 5.488569 14 N s
16 5.445499 1 C py 43 -5.407805 2 C s
101 4.888276 4 C s 14 4.753596 1 C s
190 3.988800 7 C py 74 3.412820 3 C py
Vector 75 Occ=0.000000D+00 E= 1.686388D-01
MO Center= 3.0D-01, -1.3D+00, 5.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.116857 13 N s 103 9.505155 4 C py
188 -5.349388 7 C s 45 4.408884 2 C py
237 3.473074 11 H s 315 3.406476 14 N s
161 2.865907 6 C py 72 -2.465044 3 C s
43 -2.445023 2 C s 344 -2.275196 15 O s
Vector 76 Occ=0.000000D+00 E= 1.786431D-01
MO Center= 6.7D-01, 7.6D-01, -3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.620014 6 C px 44 9.215962 2 C px
315 -8.765574 14 N s 257 8.693723 12 N s
227 5.383894 10 H s 15 -4.332362 1 C px
46 4.167030 2 C pz 102 4.142895 4 C px
161 3.243958 6 C py 344 -2.968033 15 O s
Vector 77 Occ=0.000000D+00 E= 1.807182D-01
MO Center= 6.2D-01, -2.5D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.323512 7 C s 101 8.382952 4 C s
16 7.571284 1 C py 257 -7.139475 12 N s
14 6.833014 1 C s 15 4.784925 1 C px
102 -4.707927 4 C px 74 4.701640 3 C py
72 4.604038 3 C s 190 4.452348 7 C py
Vector 78 Occ=0.000000D+00 E= 1.862784D-01
MO Center= -2.1D-01, 9.0D-01, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.693087 7 C s 101 9.608804 4 C s
16 9.512702 1 C py 14 8.965857 1 C s
44 7.906018 2 C px 190 5.922620 7 C py
45 5.864886 2 C py 74 4.817099 3 C py
43 -4.148109 2 C s 160 3.425934 6 C px
Vector 79 Occ=0.000000D+00 E= 1.923804D-01
MO Center= 4.3D-02, 1.2D-01, 4.1D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.586277 7 C s 101 15.234031 4 C s
14 14.059422 1 C s 16 13.295925 1 C py
45 9.747736 2 C py 190 9.367177 7 C py
74 7.783895 3 C py 72 5.829557 3 C s
102 -5.822654 4 C px 17 -5.374501 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.987631D-01
MO Center= -2.5D-01, 1.0D+00, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.237655 7 C s 101 -7.763325 4 C s
14 -6.072180 1 C s 286 5.011343 13 N s
103 4.091745 4 C py 16 -3.960931 1 C py
72 -3.859166 3 C s 460 3.759297 19 O s
74 -3.740623 3 C py 45 -3.676831 2 C py
Vector 81 Occ=0.000000D+00 E= 2.045166D-01
MO Center= -3.0D-02, 1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.570603 7 C s 101 -7.692019 4 C s
14 -7.201123 1 C s 72 -5.132047 3 C s
190 -4.456670 7 C py 207 4.449326 8 H s
16 -4.320618 1 C py 46 4.314699 2 C pz
74 -4.181115 3 C py 130 -3.953041 5 C s
Vector 82 Occ=0.000000D+00 E= 2.146852D-01
MO Center= -1.7D-01, 1.5D+00, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.239084 7 C s 74 6.231703 3 C py
101 6.060258 4 C s 43 -5.445185 2 C s
16 4.943341 1 C py 286 -4.613956 13 N s
14 4.381638 1 C s 217 4.284455 9 H s
102 -3.588934 4 C px 44 3.214723 2 C px
Vector 83 Occ=0.000000D+00 E= 2.214070D-01
MO Center= -7.4D-01, -8.8D-02, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.115210 7 C s 101 -9.843646 4 C s
14 -8.731699 1 C s 102 6.548821 4 C px
547 6.163136 23 H s 160 6.056152 6 C px
72 -5.726980 3 C s 131 -5.195478 5 C px
45 -5.057922 2 C py 15 -4.831438 1 C px
Vector 84 Occ=0.000000D+00 E= 2.224363D-01
MO Center= -5.0D-01, -4.0D-01, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.592069 12 N s 73 6.048851 3 C px
44 -5.855588 2 C px 315 5.079212 14 N s
102 -4.972595 4 C px 344 4.038898 15 O s
45 3.416820 2 C py 160 -3.303474 6 C px
547 3.296934 23 H s 131 3.203396 5 C px
Vector 85 Occ=0.000000D+00 E= 2.236264D-01
MO Center= 1.9D-01, 1.4D+00, 2.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.790738 7 C s 44 6.462295 2 C px
101 6.386201 4 C s 16 5.831156 1 C py
14 5.318467 1 C s 217 5.111860 9 H s
286 -4.765584 13 N s 74 4.621446 3 C py
191 -3.928103 7 C pz 104 -3.655839 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.266515D-01
MO Center= -1.5D-01, 2.3D-01, -3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.127495 7 C s 101 11.601234 4 C s
14 9.724750 1 C s 16 8.428493 1 C py
74 7.314197 3 C py 75 -6.618056 3 C pz
190 5.902071 7 C py 315 -5.322700 14 N s
45 4.718706 2 C py 73 -4.584809 3 C px
Vector 87 Occ=0.000000D+00 E= 2.340875D-01
MO Center= -3.1D-01, -5.1D-01, -1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.339571 7 C s 75 6.827799 3 C pz
547 -5.200459 23 H s 131 -4.512924 5 C px
257 -3.949045 12 N s 73 -3.658801 3 C px
17 3.653976 1 C pz 16 -3.627600 1 C py
46 -3.460957 2 C pz 101 -3.421571 4 C s
Vector 88 Occ=0.000000D+00 E= 2.393413D-01
MO Center= 1.7D-01, 6.2D-01, -2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.188542 7 C s 14 -8.356972 1 C s
227 8.185743 10 H s 101 -8.184066 4 C s
16 -7.990032 1 C py 15 -7.746226 1 C px
74 -6.500186 3 C py 190 -6.398962 7 C py
189 5.337248 7 C px 191 4.843635 7 C pz
Vector 89 Occ=0.000000D+00 E= 2.435393D-01
MO Center= 4.1D-01, -6.7D-01, 2.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.242438 7 C s 286 -12.503792 13 N s
103 -9.366013 4 C py 402 5.884188 17 O s
132 5.497660 5 C py 161 -5.400800 6 C py
257 5.110789 12 N s 101 -4.662192 4 C s
14 -4.220844 1 C s 547 -4.195728 23 H s
Vector 90 Occ=0.000000D+00 E= 2.442712D-01
MO Center= 9.1D-01, 6.4D-02, -4.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -5.094465 5 C px 237 4.838762 11 H s
188 4.585472 7 C s 373 -4.547963 16 O s
104 -4.179178 4 C pz 315 -4.174997 14 N s
75 4.007451 3 C pz 160 3.868867 6 C px
489 3.782000 20 O s 14 -3.535325 1 C s
Vector 91 Occ=0.000000D+00 E= 2.496413D-01
MO Center= -2.1D-02, -3.5D-01, -2.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.367255 7 C s 45 -13.193588 2 C py
286 -12.841077 13 N s 315 11.058368 14 N s
103 -9.654356 4 C py 14 -6.552796 1 C s
160 -6.111780 6 C px 431 6.051326 18 O s
190 -5.500448 7 C py 75 -5.302878 3 C pz
Vector 92 Occ=0.000000D+00 E= 2.550319D-01
MO Center= 5.8D-01, 1.2D+00, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.569294 7 C s 16 -17.959294 1 C py
101 -11.986835 4 C s 44 -10.076662 2 C px
14 -9.954546 1 C s 43 9.473467 2 C s
74 -8.666244 3 C py 315 -8.563701 14 N s
227 -8.056904 10 H s 257 -7.306888 12 N s
Vector 93 Occ=0.000000D+00 E= 2.562993D-01
MO Center= -8.8D-02, 5.2D-01, -8.9D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.532974 7 C s 16 9.957507 1 C py
101 9.629681 4 C s 14 7.862447 1 C s
75 -7.315539 3 C pz 46 6.620367 2 C pz
45 6.256222 2 C py 102 -5.649031 4 C px
207 -5.217208 8 H s 44 4.896661 2 C px
Vector 94 Occ=0.000000D+00 E= 2.654782D-01
MO Center= 1.7D-01, 7.5D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -11.777811 14 N s 373 -6.758435 16 O s
259 5.894144 12 N py 257 5.227661 12 N s
133 -4.336824 5 C pz 160 4.296393 6 C px
489 4.141675 20 O s 162 3.734956 6 C pz
344 3.507613 15 O s 104 3.330805 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.729677D-01
MO Center= 7.6D-01, 5.3D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.873811 7 C s 315 14.892301 14 N s
160 -11.309456 6 C px 257 10.627809 12 N s
16 8.866599 1 C py 43 -8.285954 2 C s
15 7.341716 1 C px 101 7.106726 4 C s
373 -6.530523 16 O s 286 6.297906 13 N s
Vector 96 Occ=0.000000D+00 E= 2.785557D-01
MO Center= 9.9D-02, 7.8D-01, -1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.757579 1 C px 44 8.181909 2 C px
45 6.335271 2 C py 102 6.264801 4 C px
259 -5.816982 12 N py 131 -5.540285 5 C px
460 -5.365892 19 O s 317 5.190106 14 N py
72 -4.779299 3 C s 287 -4.492313 13 N px
Vector 97 Occ=0.000000D+00 E= 2.836876D-01
MO Center= 6.7D-01, 4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.337808 13 N px 188 7.352189 7 C s
402 6.540592 17 O s 431 -6.351288 18 O s
17 -5.965075 1 C pz 102 5.013735 4 C px
46 4.675645 2 C pz 162 4.187495 6 C pz
14 -3.683676 1 C s 16 -3.432521 1 C py
Vector 98 Occ=0.000000D+00 E= 2.884718D-01
MO Center= 1.8D-01, -5.7D-01, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.904364 7 C s 16 -16.007801 1 C py
74 -14.211974 3 C py 101 -12.298511 4 C s
14 -7.979482 1 C s 103 7.654071 4 C py
286 7.051090 13 N s 43 6.651043 2 C s
161 6.127516 6 C py 132 -5.719249 5 C py
Vector 99 Occ=0.000000D+00 E= 2.926378D-01
MO Center= 8.0D-02, 5.2D-01, 8.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.857564 12 N s 315 11.794052 14 N s
160 -9.041870 6 C px 188 -8.187245 7 C s
131 6.705647 5 C px 17 5.826822 1 C pz
102 -5.802072 4 C px 15 5.736069 1 C px
286 5.722911 13 N s 162 -5.680596 6 C pz
Vector 100 Occ=0.000000D+00 E= 2.949962D-01
MO Center= -4.3D-01, -4.8D-02, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.283901 7 C s 286 -9.599648 13 N s
16 8.740349 1 C py 103 -8.300340 4 C py
315 7.822634 14 N s 74 7.269606 3 C py
101 7.261493 4 C s 14 6.432481 1 C s
43 -6.333023 2 C s 160 -6.184435 6 C px
Vector 101 Occ=0.000000D+00 E= 2.989694D-01
MO Center= 9.4D-02, 4.8D-02, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.022317 1 C py 161 -14.734909 6 C py
74 13.081601 3 C py 188 -12.756433 7 C s
315 12.701841 14 N s 43 -9.804932 2 C s
101 8.016068 4 C s 44 7.785316 2 C px
103 -7.307022 4 C py 257 7.053822 12 N s
Vector 102 Occ=0.000000D+00 E= 3.021402D-01
MO Center= 1.4D-01, 4.6D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.668668 7 C s 17 -11.165150 1 C pz
286 -10.791433 13 N s 14 7.908137 1 C s
431 7.247789 18 O s 287 7.111059 13 N px
46 7.088563 2 C pz 103 -7.041860 4 C py
257 6.811154 12 N s 162 6.655203 6 C pz
Vector 103 Occ=0.000000D+00 E= 3.052560D-01
MO Center= -1.5D-02, 7.6D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -47.139749 7 C s 14 23.138114 1 C s
101 22.595468 4 C s 16 17.912880 1 C py
44 17.875433 2 C px 286 -13.421084 13 N s
190 12.977191 7 C py 45 12.071200 2 C py
74 10.504551 3 C py 72 9.184997 3 C s
Vector 104 Occ=0.000000D+00 E= 3.102315D-01
MO Center= -3.8D-01, 8.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 31.296538 12 N s 44 24.980975 2 C px
160 21.530042 6 C px 45 -17.536619 2 C py
188 17.113160 7 C s 315 -16.844133 14 N s
15 -14.987681 1 C px 102 10.479394 4 C px
373 -9.692047 16 O s 101 -9.500104 4 C s
Vector 105 Occ=0.000000D+00 E= 3.216489D-01
MO Center= 5.9D-01, 5.8D-01, -6.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -18.513124 6 C py 188 17.844165 7 C s
132 14.841444 5 C py 317 13.867937 14 N py
103 -12.545104 4 C py 460 -11.762902 19 O s
287 10.992113 13 N px 315 10.114606 14 N s
431 8.874905 18 O s 131 8.806929 5 C px
Vector 106 Occ=0.000000D+00 E= 3.239854D-01
MO Center= -1.1D-01, -4.0D-01, -9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.184214 7 C s 16 16.116890 1 C py
101 15.808947 4 C s 103 14.296824 4 C py
286 13.594517 13 N s 45 12.325913 2 C py
14 11.707876 1 C s 190 8.787541 7 C py
402 -7.995804 17 O s 315 -7.821137 14 N s
Vector 107 Occ=0.000000D+00 E= 3.269753D-01
MO Center= -1.9D-01, -3.7D-02, -1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.095326 7 C s 15 -12.105289 1 C px
160 11.916874 6 C px 74 -10.621347 3 C py
315 -9.828144 14 N s 259 -9.350876 12 N py
344 -8.750596 15 O s 101 -8.405387 4 C s
257 7.853872 12 N s 73 7.720698 3 C px
Vector 108 Occ=0.000000D+00 E= 3.322716D-01
MO Center= 7.9D-01, -5.8D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.504711 7 C s 16 22.462911 1 C py
101 19.845507 4 C s 286 17.991338 13 N s
103 17.545010 4 C py 14 15.980512 1 C s
45 12.439973 2 C py 190 10.095279 7 C py
44 8.915219 2 C px 315 -8.275420 14 N s
Vector 109 Occ=0.000000D+00 E= 3.360026D-01
MO Center= -3.6D-01, 1.9D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.712833 7 C s 45 7.816011 2 C py
257 -6.490767 12 N s 16 5.924054 1 C py
17 -4.826596 1 C pz 15 -4.793420 1 C px
101 4.700596 4 C s 287 4.531539 13 N px
14 4.512305 1 C s 259 -4.487477 12 N py
Vector 110 Occ=0.000000D+00 E= 3.416312D-01
MO Center= 4.2D-01, 5.1D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.013222 12 N s 16 8.777657 1 C py
188 -7.595456 7 C s 43 -6.924815 2 C s
44 6.382597 2 C px 161 -5.683212 6 C py
315 4.954277 14 N s 162 -4.258602 6 C pz
74 4.018563 3 C py 159 -3.730824 6 C s
Vector 111 Occ=0.000000D+00 E= 3.467324D-01
MO Center= -1.9D-01, 4.1D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -13.201633 12 N s 315 -10.806824 14 N s
286 -5.763931 13 N s 43 5.642230 2 C s
44 -5.279929 2 C px 159 4.405852 6 C s
188 3.997355 7 C s 344 3.718591 15 O s
103 -3.667818 4 C py 72 3.601276 3 C s
Vector 112 Occ=0.000000D+00 E= 3.504936D-01
MO Center= 9.6D-02, 1.8D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.807048 12 N s 286 -10.114484 13 N s
44 -7.909042 2 C px 17 -5.518256 1 C pz
315 -4.496690 14 N s 188 4.478326 7 C s
162 4.358248 6 C pz 39 3.911749 2 C s
46 3.884709 2 C pz 43 3.839905 2 C s
Vector 113 Occ=0.000000D+00 E= 3.583149D-01
MO Center= -1.6D-01, -7.1D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.864623 7 C s 44 -10.170658 2 C px
257 -6.472167 12 N s 74 -5.730372 3 C py
16 -5.716331 1 C py 101 -5.074674 4 C s
286 -4.823672 13 N s 14 -4.729079 1 C s
160 -4.159851 6 C px 104 3.514773 4 C pz
Vector 114 Occ=0.000000D+00 E= 3.631484D-01
MO Center= 6.2D-01, 3.5D-01, 8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.115510 7 C s 16 13.565763 1 C py
101 10.560448 4 C s 14 7.852902 1 C s
43 -6.713102 2 C s 45 6.598123 2 C py
102 -6.249356 4 C px 15 4.654683 1 C px
74 4.504862 3 C py 160 -4.194321 6 C px
Vector 115 Occ=0.000000D+00 E= 3.690027D-01
MO Center= 6.3D-03, -3.3D-03, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -8.811911 2 C px 188 8.743560 7 C s
257 -6.160345 12 N s 315 5.957014 14 N s
160 -4.851573 6 C px 14 -4.097978 1 C s
258 3.791449 12 N px 15 3.732286 1 C px
286 -3.674822 13 N s 259 3.659255 12 N py
Vector 116 Occ=0.000000D+00 E= 3.752181D-01
MO Center= 1.9D-02, -7.4D-01, 6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -8.267795 13 N s 17 5.435887 1 C pz
46 -5.148132 2 C pz 160 5.010641 6 C px
131 -4.948499 5 C px 257 -4.589878 12 N s
132 -3.793484 5 C py 162 -3.620471 6 C pz
104 3.323433 4 C pz 317 -2.911916 14 N py
Vector 117 Occ=0.000000D+00 E= 3.787399D-01
MO Center= -2.5D-01, 2.0D-01, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.770168 7 C s 44 7.864588 2 C px
286 5.464819 13 N s 132 -5.073973 5 C py
75 -4.799105 3 C pz 103 4.781080 4 C py
74 4.756833 3 C py 16 4.606578 1 C py
101 3.706480 4 C s 315 3.658201 14 N s
Vector 118 Occ=0.000000D+00 E= 3.845193D-01
MO Center= -5.4D-02, 1.7D-01, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.176945 7 C s 315 -8.894469 14 N s
101 7.906816 4 C s 45 7.442133 2 C py
15 7.389654 1 C px 14 6.963655 1 C s
16 5.729409 1 C py 287 5.496074 13 N px
102 -4.923744 4 C px 132 4.620310 5 C py
Vector 119 Occ=0.000000D+00 E= 3.889176D-01
MO Center= 3.1D-01, -4.8D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -45.203587 7 C s 101 24.297055 4 C s
14 21.379990 1 C s 16 19.458071 1 C py
74 13.583743 3 C py 45 11.518947 2 C py
190 10.954250 7 C py 72 10.750368 3 C s
257 -8.357107 12 N s 130 8.218596 5 C s
Vector 120 Occ=0.000000D+00 E= 3.931970D-01
MO Center= -1.6D-01, 2.7D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.704394 7 C s 257 10.733197 12 N s
132 -9.044252 5 C py 101 -7.727823 4 C s
103 7.677396 4 C py 161 7.164031 6 C py
286 6.116906 13 N s 14 -5.772850 1 C s
45 -5.538230 2 C py 317 -5.268486 14 N py
Vector 121 Occ=0.000000D+00 E= 4.037917D-01
MO Center= -3.1D-01, -3.1D-01, 5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -12.851802 3 C py 15 -12.231083 1 C px
103 10.557996 4 C py 160 9.795107 6 C px
16 -9.248533 1 C py 161 8.713912 6 C py
259 -8.700295 12 N py 45 8.518051 2 C py
132 -7.409963 5 C py 44 6.790575 2 C px
Vector 122 Occ=0.000000D+00 E= 4.078110D-01
MO Center= -9.7D-02, -3.7D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.548316 7 C s 101 -11.489568 4 C s
14 -11.021737 1 C s 103 -9.432546 4 C py
132 9.121066 5 C py 45 -8.380512 2 C py
161 -8.157377 6 C py 72 -7.009336 3 C s
16 -6.441167 1 C py 75 -6.404671 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.117164D-01
MO Center= -5.8D-01, 3.7D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 10.249338 12 N py 188 -8.325894 7 C s
72 7.785154 3 C s 257 -7.506211 12 N s
101 6.996392 4 C s 344 6.627319 15 O s
102 -6.388832 4 C px 44 -6.252768 2 C px
373 -5.994219 16 O s 286 -5.816815 13 N s
Vector 124 Occ=0.000000D+00 E= 4.144729D-01
MO Center= -1.0D+00, -5.3D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.423715 7 C s 257 -8.547188 12 N s
103 -7.570763 4 C py 287 7.033640 13 N px
45 -6.851964 2 C py 16 -6.831925 1 C py
46 -6.772985 2 C pz 43 6.408760 2 C s
101 -6.027883 4 C s 75 5.485616 3 C pz
Vector 125 Occ=0.000000D+00 E= 4.204221D-01
MO Center= 3.4D-01, 3.4D-02, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.957415 4 C px 131 -7.723193 5 C px
287 -7.659292 13 N px 74 -7.231741 3 C py
14 -6.133405 1 C s 16 -6.017097 1 C py
257 5.802377 12 N s 72 -5.789490 3 C s
103 5.701835 4 C py 431 -5.430503 18 O s
Vector 126 Occ=0.000000D+00 E= 4.215253D-01
MO Center= -1.8D-01, -2.7D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.418816 7 C s 257 5.916779 12 N s
317 5.511295 14 N py 102 -5.270304 4 C px
161 -5.155931 6 C py 16 4.929086 1 C py
131 4.528955 5 C px 74 4.428787 3 C py
43 -4.419302 2 C s 101 4.215885 4 C s
Vector 127 Occ=0.000000D+00 E= 4.296227D-01
MO Center= 7.4D-01, 5.2D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.584252 7 C s 45 -14.366146 2 C py
14 -13.748936 1 C s 101 -12.682603 4 C s
160 11.422038 6 C px 102 11.185245 4 C px
16 -10.442127 1 C py 131 -8.646487 5 C px
15 -8.405524 1 C px 103 -6.226082 4 C py
Vector 128 Occ=0.000000D+00 E= 4.330212D-01
MO Center= 3.4D-01, -8.9D-01, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -16.313382 1 C py 188 10.296009 7 C s
44 -10.210679 2 C px 104 8.542432 4 C pz
101 -8.066843 4 C s 131 7.860975 5 C px
160 -6.277336 6 C px 15 5.919975 1 C px
289 -5.745960 13 N pz 14 -5.246556 1 C s
Vector 129 Occ=0.000000D+00 E= 4.358181D-01
MO Center= -4.1D-01, -6.5D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.237430 7 C s 287 -10.233331 13 N px
16 -8.214889 1 C py 431 -7.309810 18 O s
102 7.013730 4 C px 73 -5.346443 3 C px
315 -5.068656 14 N s 101 -4.725520 4 C s
75 4.700808 3 C pz 43 4.681464 2 C s
Vector 130 Occ=0.000000D+00 E= 4.397823D-01
MO Center= -6.8D-01, -1.2D-01, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -11.614741 2 C px 188 10.216296 7 C s
16 -9.720837 1 C py 160 -7.396891 6 C px
131 7.171865 5 C px 317 7.141153 14 N py
101 -6.927576 4 C s 132 6.282362 5 C py
14 -5.833473 1 C s 17 5.832403 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.421146D-01
MO Center= 6.6D-01, 3.9D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -19.733703 1 C py 188 12.937939 7 C s
161 10.413599 6 C py 101 -9.536776 4 C s
102 8.628030 4 C px 43 7.395037 2 C s
287 -6.149006 13 N px 132 -6.080219 5 C py
14 -5.477690 1 C s 315 -5.400170 14 N s
Vector 132 Occ=0.000000D+00 E= 4.480619D-01
MO Center= 5.6D-01, 6.2D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.203743 1 C py 15 -9.416535 1 C px
161 8.468325 6 C py 160 7.944115 6 C px
44 7.331022 2 C px 132 -7.052426 5 C py
102 5.548606 4 C px 287 -5.375840 13 N px
318 -5.284640 14 N pz 162 5.022282 6 C pz
Vector 133 Occ=0.000000D+00 E= 4.526750D-01
MO Center= -3.5D-01, -3.5D-01, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.812655 7 C s 45 13.581156 2 C py
101 12.988486 4 C s 16 11.495910 1 C py
14 10.969108 1 C s 131 -10.400779 5 C px
103 7.823971 4 C py 190 7.259101 7 C py
43 -7.176008 2 C s 15 6.327942 1 C px
Vector 134 Occ=0.000000D+00 E= 4.556136D-01
MO Center= -3.6D-01, 3.4D-01, 4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -17.670935 1 C px 188 12.466978 7 C s
16 -11.376640 1 C py 160 9.614863 6 C px
101 -8.978238 4 C s 317 7.735809 14 N py
258 -7.461833 12 N px 74 -7.111655 3 C py
316 -6.680773 14 N px 460 -6.364640 19 O s
Vector 135 Occ=0.000000D+00 E= 4.570685D-01
MO Center= -4.5D-01, 4.2D-02, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.525786 7 C s 44 10.654791 2 C px
15 -9.241652 1 C px 74 8.097294 3 C py
160 7.660202 6 C px 16 6.354991 1 C py
101 6.228700 4 C s 162 -6.025549 6 C pz
14 5.338074 1 C s 259 -5.093496 12 N py
Vector 136 Occ=0.000000D+00 E= 4.642617D-01
MO Center= -7.3D-01, 1.1D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.828192 7 C s 16 -16.987892 1 C py
101 -16.273505 4 C s 44 -13.840020 2 C px
14 -13.271812 1 C s 73 12.354273 3 C px
74 -10.454406 3 C py 132 -10.229484 5 C py
161 9.220327 6 C py 43 8.331937 2 C s
Vector 137 Occ=0.000000D+00 E= 4.680832D-01
MO Center= 5.6D-01, -6.1D-02, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.661703 6 C px 132 -11.793341 5 C py
188 11.681833 7 C s 103 10.904388 4 C py
15 -10.770087 1 C px 74 -10.647653 3 C py
16 -8.874124 1 C py 102 8.595326 4 C px
161 8.493725 6 C py 43 6.780380 2 C s
Vector 138 Occ=0.000000D+00 E= 4.715617D-01
MO Center= -4.3D-01, 4.8D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.649863 2 C py 74 -7.330178 3 C py
103 6.965365 4 C py 227 -5.709212 10 H s
188 -5.559425 7 C s 316 5.459465 14 N px
259 -5.444954 12 N py 161 5.334870 6 C py
17 4.904832 1 C pz 46 -4.725235 2 C pz
Vector 139 Occ=0.000000D+00 E= 4.751596D-01
MO Center= -5.3D-01, 1.4D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.261773 7 C s 16 -14.622165 1 C py
101 -14.477614 4 C s 14 -9.661505 1 C s
286 8.442617 13 N s 131 7.376566 5 C px
103 -7.361573 4 C py 45 -6.732142 2 C py
160 -6.035290 6 C px 132 5.977020 5 C py
Vector 140 Occ=0.000000D+00 E= 4.790989D-01
MO Center= 4.5D-01, 6.6D-01, 1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -15.451966 14 N py 161 14.016095 6 C py
188 -13.021032 7 C s 132 -11.506300 5 C py
15 9.892128 1 C px 489 -8.851519 20 O s
103 7.717632 4 C py 460 6.548516 19 O s
257 5.598275 12 N s 14 5.496495 1 C s
Vector 141 Occ=0.000000D+00 E= 4.878678D-01
MO Center= -6.1D-01, -1.8D+00, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.742625 4 C py 288 9.138293 13 N py
188 7.480171 7 C s 431 7.445404 18 O s
16 -7.104547 1 C py 101 -6.953150 4 C s
132 6.288402 5 C py 74 5.276135 3 C py
45 -4.998761 2 C py 259 4.982522 12 N py
Vector 142 Occ=0.000000D+00 E= 4.963438D-01
MO Center= 1.1D+00, 3.3D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.998260 14 N s 155 -7.774493 6 C s
316 -6.967659 14 N px 489 6.234903 20 O s
227 -5.607395 10 H s 189 -5.437786 7 C px
460 5.371830 19 O s 103 -4.786187 4 C py
44 -4.685004 2 C px 132 4.401628 5 C py
Vector 143 Occ=0.000000D+00 E= 4.979045D-01
MO Center= -1.1D-01, 8.9D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 10.271419 4 C py 102 9.494568 4 C px
74 -9.349901 3 C py 188 9.272574 7 C s
131 -8.746762 5 C px 16 -8.627645 1 C py
101 -8.131433 4 C s 75 7.712910 3 C pz
161 7.688228 6 C py 132 -7.089216 5 C py
Vector 144 Occ=0.000000D+00 E= 4.998166D-01
MO Center= -3.5D-01, -1.4D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -16.625931 2 C py 44 14.699792 2 C px
188 13.874017 7 C s 74 13.520476 3 C py
287 -12.103306 13 N px 102 11.532930 4 C px
160 11.078951 6 C px 15 -10.735931 1 C px
103 -9.434200 4 C py 73 -9.061159 3 C px
Vector 145 Occ=0.000000D+00 E= 5.047989D-01
MO Center= -2.7D-01, 5.5D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.921389 7 C s 315 11.167794 14 N s
160 -10.538377 6 C px 15 9.695415 1 C px
16 9.442569 1 C py 43 -7.963591 2 C s
402 -7.592593 17 O s 287 7.390471 13 N px
316 7.317128 14 N px 489 -7.110344 20 O s
center of mass
--------------
x = -0.00050036 y = -0.05488520 z = 0.02930370
moments of inertia (a.u.)
------------------
3814.580363913994 -124.933431522940 -739.838837314133
-124.933431522940 3583.840361413900 157.570764256143
-739.838837314133 157.570764256143 6768.284443883324
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.035084 0.215628 0.215628 -0.466339
1 0 1 0 0.973954 0.748895 0.748895 -0.523836
1 0 0 1 -0.350668 -1.007881 -1.007881 1.665094
2 2 0 0 -108.361099 -883.424333 -883.424333 1658.487567
2 1 1 0 -1.008361 -35.339256 -35.339256 69.670150
2 1 0 1 -7.036750 -191.871795 -191.871795 376.706840
2 0 2 0 -104.321237 -957.793689 -957.793689 1811.266141
2 0 1 1 -0.846477 42.318439 42.318439 -85.483354
2 0 0 2 -72.173879 -121.197527 -121.197527 170.221174
Line search:
step= 1.00 grad=-2.4D-03 hess= 9.8D-04 energy= -960.248793 mode=downhill
new step= 1.22 predicted energy= -960.248841
--------
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 C 6.0000 0.18426705 1.37013325 -0.07436154
2 C 6.0000 -1.02175751 0.69615589 -0.25412394
3 C 6.0000 -1.21300185 -0.81075261 -0.24115958
4 C 6.0000 0.06038484 -1.46448733 0.17433753
5 C 6.0000 1.20856941 -0.81629455 0.42099262
6 C 6.0000 1.31405901 0.58299183 0.29026862
7 C 6.0000 0.33787672 2.84334509 -0.33261059
8 H 1.0000 1.18716339 2.99190653 -0.99826598
9 H 1.0000 0.60089784 3.36603528 0.58632293
10 H 1.0000 -0.56111724 3.27378993 -0.74163735
11 H 1.0000 2.07469133 -1.38001650 0.72851387
12 N 7.0000 -2.27708239 1.38293197 -0.37474017
13 N 7.0000 0.01565398 -2.88001387 0.37524919
14 N 7.0000 2.61291096 1.10371354 0.55107563
15 O 8.0000 -3.26441287 0.68692823 -0.62970983
16 O 8.0000 -2.39619464 2.59844713 -0.18821687
17 O 8.0000 1.05159734 -3.49325853 0.63542282
18 O 8.0000 -1.08640742 -3.40989388 0.28438890
19 O 8.0000 2.81027449 2.31997070 0.54150453
20 O 8.0000 3.52944381 0.31144377 0.80320131
21 O 8.0000 -1.57685370 -1.33119104 -1.52458687
22 H 1.0000 -1.73216917 -0.59986006 -2.11546988
23 H 1.0000 -2.00110107 -1.05614846 0.47806145
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1269.6738583771
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3955100678 -0.5513299361 2.0309040201
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.13785E-07
Largest S eigenvalue : 5.68292E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.14D-07 5.99D-07 9.10D-07 9.91D-07 2.22D-06 5.68D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 40038.5
Time prior to 1st pass: 40038.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685049
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2486568992 -2.23D+03 1.61D-04 1.24D-03 40400.5
d= 0,ls=0.0,diis 2 -960.2488393153 -1.82D-04 2.37D-05 4.88D-05 40761.0
d= 0,ls=0.0,diis 3 -960.2488277651 1.16D-05 1.59D-05 1.87D-04 41120.5
d= 0,ls=0.0,diis 4 -960.2488450528 -1.73D-05 4.06D-06 6.44D-06 41480.9
d= 0,ls=0.0,diis 5 -960.2488455542 -5.01D-07 2.01D-06 1.42D-06 41841.4
Total DFT energy = -960.248845554240
One electron energy = -3853.702569453289
Coulomb energy = 1743.976763528555
Exchange-Corr. energy = -120.196898006612
Nuclear repulsion energy = 1269.673858377105
Numeric. integr. density = 126.000052625215
Total iterative time = 1802.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011471D+01
MO Center= 3.4D-01, 2.8D+00, -3.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565125 7 C s 176 -0.454882 7 C s
Vector 18 Occ=2.000000D+00 E=-1.141219D+00
MO Center= -4.2D-02, -3.1D+00, 4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.392713 13 N s 423 0.268947 18 O s
394 0.255385 17 O s 427 0.150294 18 O s
Vector 19 Occ=2.000000D+00 E=-1.139328D+00
MO Center= -2.5D+00, 1.5D+00, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.390609 12 N s 336 0.265778 15 O s
365 0.258832 16 O s 369 0.152141 16 O s
Vector 20 Occ=2.000000D+00 E=-1.136409D+00
MO Center= 2.9D+00, 1.2D+00, 6.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391421 14 N s 452 0.267171 19 O s
481 0.257315 20 O s 456 0.153206 19 O s
Vector 21 Occ=2.000000D+00 E=-9.627727D-01
MO Center= -2.8D-01, -2.7D+00, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.333560 17 O s 423 -0.313789 18 O s
398 0.239820 17 O s 427 -0.224858 18 O s
279 0.189231 13 N px 510 -0.156248 21 O s
Vector 22 Occ=2.000000D+00 E=-9.574224D-01
MO Center= -2.1D+00, 6.0D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.315258 16 O s 336 -0.293358 15 O s
369 0.227546 16 O s 340 -0.212693 15 O s
510 -0.175670 21 O s 251 0.161239 12 N py
Vector 23 Occ=2.000000D+00 E=-9.523069D-01
MO Center= 3.0D+00, 1.2D+00, 6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.356983 20 O s 452 -0.353594 19 O s
485 0.259730 20 O s 456 -0.258833 19 O s
309 -0.195189 14 N py
Vector 24 Occ=2.000000D+00 E=-9.433002D-01
MO Center= -1.7D+00, -6.6D-01, -1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.434213 21 O s 514 -0.302059 21 O s
336 0.178745 15 O s
Vector 25 Occ=2.000000D+00 E=-8.108008D-01
MO Center= 3.6D-01, 2.0D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.245174 6 C s 6 0.215286 1 C s
122 0.190378 5 C s 35 0.184049 2 C s
93 0.182388 4 C s
Vector 26 Occ=2.000000D+00 E=-7.501886D-01
MO Center= -2.3D-01, -5.0D-01, 6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.274144 4 C s 35 0.189902 2 C s
6 0.180738 1 C s 122 -0.159987 5 C s
Vector 27 Occ=2.000000D+00 E=-7.363566D-01
MO Center= 3.4D-01, 3.9D-01, 9.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.245812 6 C s 35 0.204555 2 C s
Vector 28 Occ=2.000000D+00 E=-6.693703D-01
MO Center= 1.1D-01, 1.6D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.293467 7 C s 6 0.217158 1 C s
Vector 29 Occ=2.000000D+00 E=-6.306672D-01
MO Center= 4.4D-01, -4.9D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.208289 13 N s 122 0.176200 5 C s
307 -0.175487 14 N s 188 -0.160253 7 C s
Vector 30 Occ=2.000000D+00 E=-6.119244D-01
MO Center= -4.5D-01, -4.4D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.324663 3 C s 122 0.247677 5 C s
Vector 31 Occ=2.000000D+00 E=-5.751220D-01
MO Center= 1.1D-01, 9.0D-01, -9.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.278367 7 C s 6 -0.219019 1 C s
278 -0.151078 13 N s
Vector 32 Occ=2.000000D+00 E=-4.992892D-01
MO Center= -5.0D-02, 9.6D-01, -2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.209835 12 N s 307 -0.205825 14 N s
340 -0.173649 15 O s 151 0.170035 6 C s
336 -0.169512 15 O s 485 0.166356 20 O s
481 0.164334 20 O s 369 -0.162636 16 O s
35 -0.160006 2 C s
Vector 33 Occ=2.000000D+00 E=-4.888106D-01
MO Center= -2.3D-02, -3.9D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.200184 13 N s 398 -0.166030 17 O s
93 -0.165044 4 C s 369 0.162350 16 O s
427 -0.160941 18 O s 423 -0.159437 18 O s
394 -0.158589 17 O s 456 0.156804 19 O s
Vector 34 Occ=2.000000D+00 E=-4.654779D-01
MO Center= 1.8D-01, -1.1D+00, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.244606 7 C s 16 0.173533 1 C py
398 -0.165924 17 O s 427 -0.165399 18 O s
280 -0.160791 13 N py 394 -0.158497 17 O s
Vector 35 Occ=2.000000D+00 E=-4.489465D-01
MO Center= -4.4D-01, -4.8D-01, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.142543 21 O pz 281 -0.136599 13 N pz
Vector 36 Occ=2.000000D+00 E=-4.391791D-01
MO Center= -5.3D-01, 6.2D-01, -8.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.266004 7 C s 252 0.222122 12 N pz
16 0.150932 1 C py
Vector 37 Occ=2.000000D+00 E=-4.352368D-01
MO Center= 1.3D-02, -3.3D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.179932 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.303249D-01
MO Center= 1.8D+00, 2.2D-01, 4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.260230 14 N pz 306 0.164950 14 N pz
314 0.164816 14 N pz 281 -0.150684 13 N pz
Vector 39 Occ=2.000000D+00 E=-4.287771D-01
MO Center= -5.7D-01, 5.2D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.176378 12 N pz
Vector 40 Occ=2.000000D+00 E=-4.239358D-01
MO Center= 6.7D-01, -1.2D+00, 2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.204499 17 O s 394 -0.179337 17 O s
287 -0.158183 13 N px
Vector 41 Occ=2.000000D+00 E=-4.183997D-01
MO Center= -8.6D-01, -2.1D-01, -4.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.294816 7 C s 340 -0.206010 15 O s
16 -0.174903 1 C py 336 -0.173427 15 O s
250 -0.158381 12 N px
Vector 42 Occ=2.000000D+00 E=-4.063285D-01
MO Center= 7.3D-01, -7.8D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.162553 13 N px 427 -0.159180 18 O s
Vector 43 Occ=2.000000D+00 E=-3.965295D-01
MO Center= -1.1D+00, 3.9D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.176292 12 N py 369 -0.160280 16 O s
367 -0.154943 16 O py
Vector 44 Occ=2.000000D+00 E=-3.820557D-01
MO Center= 9.6D-01, 3.2D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.149105 5 C py 309 0.134592 14 N py
Vector 45 Occ=2.000000D+00 E=-3.679685D-01
MO Center= -9.9D-01, -3.5D-01, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.203761 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.337205D-01
MO Center= 2.3D-01, 1.6D+00, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.179013 9 H s 183 0.167034 7 C pz
182 0.151050 7 C py
Vector 47 Occ=2.000000D+00 E=-3.259020D-01
MO Center= 1.1D-01, 8.0D-01, -2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.185700 7 C pz
Vector 48 Occ=2.000000D+00 E=-3.152711D-01
MO Center= -4.8D-02, 1.2D+00, -5.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.207909 7 C px 512 0.159205 21 O py
205 -0.158219 8 H s
Vector 49 Occ=2.000000D+00 E=-2.929020D-01
MO Center= 3.3D-01, 1.1D+00, -9.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.158433 10 H s 153 -0.156188 6 C py
Vector 50 Occ=2.000000D+00 E=-2.597011D-01
MO Center= -1.0D+00, -3.4D-01, -7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.254270 21 O py 516 -0.218167 21 O py
508 -0.174440 21 O py 514 0.168124 21 O s
66 0.159647 3 C py
Vector 51 Occ=2.000000D+00 E=-2.511757D-01
MO Center= 6.9D-01, 2.0D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.194305 6 C pz 125 -0.193204 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.189887D-01
MO Center= 6.0D-02, 3.8D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.211735 12 N s 366 -0.170375 16 O px
453 0.168798 19 O px 370 -0.158970 16 O px
457 0.157456 19 O px
Vector 53 Occ=2.000000D+00 E=-2.110520D-01
MO Center= -1.5D+00, -7.6D-02, -2.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.207343 16 O pz 257 -0.201438 12 N s
372 0.194090 16 O pz 339 -0.193652 15 O pz
343 -0.178500 15 O pz 188 -0.175342 7 C s
45 0.152642 2 C py
Vector 54 Occ=2.000000D+00 E=-2.086420D-01
MO Center= -4.8D-01, -1.2D+00, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 0.194812 13 N s 425 -0.192649 18 O py
429 -0.174832 18 O py 396 -0.173909 17 O py
368 -0.169298 16 O pz 339 0.163033 15 O pz
400 -0.160920 17 O py 372 -0.154864 16 O pz
343 0.150301 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.056816D-01
MO Center= -3.3D-02, -2.7D+00, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.273621 18 O pz 430 0.247400 18 O pz
397 -0.236699 17 O pz 401 -0.218047 17 O pz
422 0.183663 18 O pz 188 -0.172327 7 C s
396 -0.160430 17 O py 393 -0.158686 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.043057D-01
MO Center= 2.1D+00, 1.2D+00, 4.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.279714 20 O pz 488 0.255536 20 O pz
455 -0.233516 19 O pz 459 -0.214684 19 O pz
480 0.188377 20 O pz 315 0.161214 14 N s
451 -0.156659 19 O pz
Vector 57 Occ=2.000000D+00 E=-2.019211D-01
MO Center= 6.6D-01, 1.0D+00, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.177736 20 O px 455 0.177261 19 O pz
459 0.163461 19 O pz 486 0.161999 20 O px
160 -0.150402 6 C px
Vector 58 Occ=2.000000D+00 E=-1.918581D-01
MO Center= -7.0D-01, -1.2D+00, -4.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.199538 18 O py 429 0.189995 18 O py
Vector 59 Occ=2.000000D+00 E=-1.860303D-01
MO Center= -8.9D-02, -1.2D+00, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.201966 17 O py 400 -0.196348 17 O py
287 0.174907 13 N px 511 0.164897 21 O px
515 0.161623 21 O px 366 0.156265 16 O px
431 0.152169 18 O s 370 0.152115 16 O px
Vector 60 Occ=2.000000D+00 E=-1.826606D-01
MO Center= -6.5D-02, 9.4D-02, 1.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.154262 19 O px 457 -0.151533 19 O px
Vector 61 Occ=2.000000D+00 E=-1.785262D-01
MO Center= -1.3D+00, -2.3D-01, -6.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.260257 21 O px 515 -0.251524 21 O px
507 -0.176162 21 O px 68 0.172870 3 C s
Vector 62 Occ=2.000000D+00 E=-1.751416D-01
MO Center= 8.4D-01, 1.4D+00, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.229179 19 O px 457 0.225731 19 O px
483 -0.208666 20 O py 366 0.195714 16 O px
370 0.191707 16 O px 487 -0.186581 20 O py
460 -0.163760 19 O s 449 0.155293 19 O px
Vector 63 Occ=2.000000D+00 E=-1.105962D-01
MO Center= 1.7D-01, 5.9D-02, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.218097 6 C pz 158 -0.217035 6 C pz
42 0.206501 2 C pz 38 0.191978 2 C pz
96 0.175562 4 C pz 100 0.173752 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.896159D-02
MO Center= -7.1D-01, -3.1D-02, 8.2D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.232947 1 C pz 256 0.229304 12 N pz
188 0.204487 7 C s 252 0.200554 12 N pz
9 -0.193277 1 C pz 227 0.186675 10 H s
285 -0.181587 13 N pz 343 -0.172464 15 O pz
129 0.164027 5 C pz 372 -0.163878 16 O pz
Vector 65 Occ=0.000000D+00 E= 3.090761D-02
MO Center= 1.2D+00, -1.1D-01, 4.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.508196 7 C s 16 -0.314326 1 C py
314 0.278180 14 N pz 547 -0.248897 23 H s
310 0.242803 14 N pz 74 -0.207777 3 C py
285 0.200382 13 N pz 459 -0.198996 19 O pz
101 -0.197190 4 C s 217 -0.195056 9 H s
Vector 66 Occ=0.000000D+00 E= 8.320906D-02
MO Center= -3.1D-01, 2.5D-01, -5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.283674 2 C px 188 1.065367 7 C s
257 -1.002882 12 N s 227 -0.973680 10 H s
537 -0.923240 22 H s 75 -0.800627 3 C pz
15 0.747682 1 C px 160 -0.676571 6 C px
344 0.648776 15 O s 259 0.583495 12 N py
Vector 67 Occ=0.000000D+00 E= 9.609316D-02
MO Center= 4.7D-01, 2.5D+00, -7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.115650 7 C s 101 3.137279 4 C s
44 3.026243 2 C px 45 2.825405 2 C py
14 2.734380 1 C s 43 -2.488656 2 C s
16 2.213657 1 C py 207 2.212356 8 H s
74 1.907015 3 C py 227 1.461930 10 H s
Vector 68 Occ=0.000000D+00 E= 1.130982D-01
MO Center= -3.8D-01, 1.3D+00, -6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.512820 7 C s 101 8.376273 4 C s
14 7.097717 1 C s 16 5.528980 1 C py
102 -4.170430 4 C px 72 4.077037 3 C s
74 3.842211 3 C py 190 3.434039 7 C py
45 3.275986 2 C py 130 2.777580 5 C s
Vector 69 Occ=0.000000D+00 E= 1.147712D-01
MO Center= -2.1D-01, 4.7D-01, 7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -3.331301 23 H s 75 2.982444 3 C pz
217 -2.449837 9 H s 237 -2.448870 11 H s
315 1.843171 14 N s 207 1.632621 8 H s
131 1.625958 5 C px 227 1.616804 10 H s
74 -1.563381 3 C py 104 -1.395582 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.253136D-01
MO Center= 8.1D-01, 3.4D-01, -1.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.829735 11 H s 131 -3.275691 5 C px
227 -3.113566 10 H s 547 -3.078519 23 H s
207 2.741892 8 H s 286 -2.641263 13 N s
132 2.635804 5 C py 73 -2.382624 3 C px
315 -2.255991 14 N s 103 -2.183274 4 C py
Vector 71 Occ=0.000000D+00 E= 1.330436D-01
MO Center= -1.0D+00, 7.7D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 3.752221 23 H s 217 -3.071250 9 H s
75 -3.050825 3 C pz 227 2.478508 10 H s
537 -2.054595 22 H s 73 1.850263 3 C px
104 1.795629 4 C pz 16 1.497076 1 C py
74 1.443908 3 C py 207 1.427506 8 H s
Vector 72 Occ=0.000000D+00 E= 1.388871D-01
MO Center= 4.9D-01, 1.7D+00, -5.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -7.604190 10 H s 237 -5.283507 11 H s
189 -4.208401 7 C px 131 3.528581 5 C px
207 3.288376 8 H s 132 -2.831277 5 C py
16 -2.751676 1 C py 73 2.400336 3 C px
217 2.237945 9 H s 161 2.180216 6 C py
Vector 73 Occ=0.000000D+00 E= 1.423735D-01
MO Center= 2.5D-01, 8.3D-01, 1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.507343 8 H s 217 -3.279542 9 H s
191 1.944563 7 C pz 315 1.475675 14 N s
17 -1.415766 1 C pz 547 1.386001 23 H s
188 -1.239494 7 C s 160 -1.177001 6 C px
286 1.015642 13 N s 43 -0.871460 2 C s
Vector 74 Occ=0.000000D+00 E= 1.524167D-01
MO Center= -4.5D-01, 9.8D-01, -5.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.648230 7 C s 257 8.706825 12 N s
44 8.348303 2 C px 16 5.465136 1 C py
315 5.448276 14 N s 43 -5.305959 2 C s
101 4.794135 4 C s 14 4.789747 1 C s
190 3.993518 7 C py 74 3.333552 3 C py
Vector 75 Occ=0.000000D+00 E= 1.687259D-01
MO Center= 3.0D-01, -1.3D+00, 9.6D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.095629 13 N s 103 -9.480157 4 C py
188 5.281403 7 C s 45 -4.372124 2 C py
237 -3.482150 11 H s 315 -3.413962 14 N s
161 -2.876773 6 C py 72 2.447976 3 C s
43 2.406288 2 C s 489 2.282925 20 O s
Vector 76 Occ=0.000000D+00 E= 1.785952D-01
MO Center= 6.6D-01, 7.6D-01, -3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.533198 6 C px 44 9.084324 2 C px
315 -8.739814 14 N s 257 8.550949 12 N s
227 5.335286 10 H s 15 -4.283420 1 C px
46 4.170204 2 C pz 102 4.088684 4 C px
161 3.242355 6 C py 344 -2.944931 15 O s
Vector 77 Occ=0.000000D+00 E= 1.806018D-01
MO Center= 6.2D-01, -2.5D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.555609 7 C s 101 8.408122 4 C s
16 7.714237 1 C py 257 -7.223078 12 N s
14 6.919108 1 C s 15 4.863077 1 C px
102 -4.750246 4 C px 74 4.740624 3 C py
72 4.630365 3 C s 190 4.508581 7 C py
Vector 78 Occ=0.000000D+00 E= 1.862792D-01
MO Center= -2.0D-01, 9.0D-01, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.180346 7 C s 16 9.743368 1 C py
101 9.703519 4 C s 14 9.189530 1 C s
44 8.000378 2 C px 190 6.046590 7 C py
45 5.966169 2 C py 74 4.810781 3 C py
43 -4.098858 2 C s 160 3.496152 6 C px
Vector 79 Occ=0.000000D+00 E= 1.923428D-01
MO Center= 2.2D-02, 1.3D-01, 2.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.327009 7 C s 101 14.909757 4 C s
14 13.958103 1 C s 16 13.200869 1 C py
45 9.640819 2 C py 190 9.271091 7 C py
74 7.617021 3 C py 72 5.801492 3 C s
102 -5.725261 4 C px 17 -5.457226 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.986798D-01
MO Center= -2.4D-01, 1.0D+00, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.821299 7 C s 101 -7.454735 4 C s
14 -5.876763 1 C s 286 4.949079 13 N s
103 4.132027 4 C py 460 3.774710 19 O s
16 -3.766713 1 C py 72 -3.757478 3 C s
74 -3.559481 3 C py 45 -3.530457 2 C py
Vector 81 Occ=0.000000D+00 E= 2.045783D-01
MO Center= -1.7D-02, 1.1D+00, -1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.522975 7 C s 101 7.638178 4 C s
14 7.235899 1 C s 72 5.157344 3 C s
190 4.510495 7 C py 207 -4.442770 8 H s
16 4.292641 1 C py 46 -4.246102 2 C pz
74 4.142945 3 C py 130 3.986930 5 C s
Vector 82 Occ=0.000000D+00 E= 2.147068D-01
MO Center= -1.7D-01, 1.4D+00, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.656700 7 C s 74 -6.333800 3 C py
101 -6.181366 4 C s 43 5.407960 2 C s
16 -5.167623 1 C py 14 -4.603045 1 C s
286 4.493485 13 N s 217 -4.291428 9 H s
102 3.549545 4 C px 44 -3.359011 2 C px
Vector 83 Occ=0.000000D+00 E= 2.214147D-01
MO Center= -7.5D-01, -4.2D-02, 5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.044192 7 C s 101 10.137535 4 C s
14 9.114236 1 C s 102 -6.309610 4 C px
547 -6.306931 23 H s 72 5.838202 3 C s
160 -5.837596 6 C px 45 4.995733 2 C py
131 4.947133 5 C px 73 -4.838330 3 C px
Vector 84 Occ=0.000000D+00 E= 2.224250D-01
MO Center= -4.5D-01, -4.2D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.530708 12 N s 73 5.762773 3 C px
44 -5.625739 2 C px 102 -5.430266 4 C px
315 5.268678 14 N s 344 3.912780 15 O s
45 3.753384 2 C py 160 -3.567464 6 C px
131 3.510088 5 C px 547 2.997329 23 H s
Vector 85 Occ=0.000000D+00 E= 2.235960D-01
MO Center= 1.5D-01, 1.4D+00, 1.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.480758 7 C s 44 -6.735861 2 C px
101 -6.119567 4 C s 16 -5.823406 1 C py
14 -5.186770 1 C s 217 -5.119497 9 H s
286 4.891039 13 N s 74 -4.706098 3 C py
191 3.926880 7 C pz 257 -3.769258 12 N s
Vector 86 Occ=0.000000D+00 E= 2.266240D-01
MO Center= -1.6D-01, 1.9D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.844600 7 C s 101 11.354361 4 C s
14 9.606106 1 C s 16 8.492071 1 C py
74 7.331786 3 C py 75 -6.758109 3 C pz
190 5.812376 7 C py 315 -5.281962 14 N s
45 4.535238 2 C py 15 4.423088 1 C px
Vector 87 Occ=0.000000D+00 E= 2.340732D-01
MO Center= -3.1D-01, -5.0D-01, -1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.037756 7 C s 75 6.759814 3 C pz
547 -5.222459 23 H s 131 -4.494687 5 C px
257 -4.083919 12 N s 73 -3.764502 3 C px
16 -3.648078 1 C py 17 3.637807 1 C pz
46 -3.427750 2 C pz 237 3.315247 11 H s
Vector 88 Occ=0.000000D+00 E= 2.392147D-01
MO Center= 1.6D-01, 6.4D-01, -2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.238958 7 C s 14 -8.403437 1 C s
227 8.172218 10 H s 16 -8.157307 1 C py
101 -8.139743 4 C s 15 -7.642858 1 C px
74 -6.509963 3 C py 190 -6.391462 7 C py
189 5.267323 7 C px 191 4.881789 7 C pz
Vector 89 Occ=0.000000D+00 E= 2.435183D-01
MO Center= 3.9D-01, -6.7D-01, 2.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.290781 7 C s 286 -12.548529 13 N s
103 -9.335047 4 C py 402 5.941234 17 O s
161 -5.406026 6 C py 132 5.391625 5 C py
257 4.892492 12 N s 101 -4.622889 4 C s
14 -4.208406 1 C s 74 -4.160379 3 C py
Vector 90 Occ=0.000000D+00 E= 2.442613D-01
MO Center= 9.3D-01, 5.7D-02, -3.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.216527 5 C px 237 -5.033679 11 H s
188 -4.583870 7 C s 373 4.558787 16 O s
315 4.308764 14 N s 104 4.223082 4 C pz
75 -4.111410 3 C pz 160 -3.921854 6 C px
489 -3.822448 20 O s 257 -3.659553 12 N s
Vector 91 Occ=0.000000D+00 E= 2.495581D-01
MO Center= -3.0D-02, -3.5D-01, -2.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.075494 7 C s 45 -13.378637 2 C py
286 -12.883766 13 N s 315 10.855148 14 N s
103 -9.717479 4 C py 14 -6.858864 1 C s
431 6.061406 18 O s 160 -5.930248 6 C px
190 -5.637767 7 C py 101 -5.275650 4 C s
Vector 92 Occ=0.000000D+00 E= 2.549742D-01
MO Center= 6.1D-01, 1.2D+00, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.804183 7 C s 16 18.235265 1 C py
101 11.950963 4 C s 44 10.229446 2 C px
14 10.064474 1 C s 43 -9.419678 2 C s
315 8.780534 14 N s 74 8.648419 3 C py
227 8.118076 10 H s 257 7.470535 12 N s
Vector 93 Occ=0.000000D+00 E= 2.562451D-01
MO Center= -1.1D-01, 5.2D-01, 6.1D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.954262 7 C s 16 -9.533438 1 C py
101 -9.205976 4 C s 14 -7.655150 1 C s
75 7.316391 3 C pz 46 -6.571326 2 C pz
45 -6.178477 2 C py 102 5.495145 4 C px
207 5.223648 8 H s 44 -4.614790 2 C px
Vector 94 Occ=0.000000D+00 E= 2.653663D-01
MO Center= 1.6D-01, 7.6D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.628479 14 N s 373 6.827457 16 O s
259 -5.963079 12 N py 257 -5.240396 12 N s
133 4.328900 5 C pz 160 -4.175488 6 C px
489 -4.024975 20 O s 162 -3.723944 6 C pz
344 -3.568597 15 O s 104 -3.291631 4 C pz
Vector 95 Occ=0.000000D+00 E= 2.729449D-01
MO Center= 7.6D-01, 5.4D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.880303 7 C s 315 -15.116495 14 N s
160 11.358026 6 C px 257 -10.732814 12 N s
16 -8.988559 1 C py 43 8.283767 2 C s
15 -7.319902 1 C px 101 -7.005142 4 C s
373 6.502301 16 O s 286 -6.235251 13 N s
Vector 96 Occ=0.000000D+00 E= 2.785518D-01
MO Center= 1.2D-01, 8.0D-01, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.785843 1 C px 44 8.190466 2 C px
45 6.399405 2 C py 102 6.196649 4 C px
259 -5.788666 12 N py 131 -5.494396 5 C px
460 -5.331119 19 O s 317 5.195586 14 N py
72 -4.663876 3 C s 160 4.546932 6 C px
Vector 97 Occ=0.000000D+00 E= 2.835265D-01
MO Center= 6.8D-01, 4.3D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.413861 13 N px 188 -7.665463 7 C s
402 -6.593138 17 O s 431 6.369924 18 O s
17 5.861506 1 C pz 102 -5.252110 4 C px
46 -4.601653 2 C pz 162 -4.128758 6 C pz
14 3.780256 1 C s 16 3.721836 1 C py
Vector 98 Occ=0.000000D+00 E= 2.885045D-01
MO Center= 1.9D-01, -6.0D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.844785 7 C s 16 -16.014945 1 C py
74 -14.131670 3 C py 101 -12.091663 4 C s
14 -7.950213 1 C s 103 7.499755 4 C py
286 6.803267 13 N s 43 6.557748 2 C s
161 6.054563 6 C py 132 -5.606534 5 C py
Vector 99 Occ=0.000000D+00 E= 2.927359D-01
MO Center= 5.8D-02, 4.7D-01, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -13.380019 12 N s 315 -11.243166 14 N s
160 8.648366 6 C px 188 6.940973 7 C s
131 -6.545061 5 C px 286 -6.223335 13 N s
17 -5.638963 1 C pz 15 -5.576175 1 C px
103 -5.523658 4 C py 162 5.492907 6 C pz
Vector 100 Occ=0.000000D+00 E= 2.951568D-01
MO Center= -4.3D-01, -6.0D-03, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.691484 7 C s 286 -9.550745 13 N s
16 9.139483 1 C py 315 8.472986 14 N s
103 -7.926276 4 C py 101 7.627100 4 C s
74 7.143554 3 C py 14 7.035177 1 C s
160 -6.867164 6 C px 43 -6.546400 2 C s
Vector 101 Occ=0.000000D+00 E= 2.989981D-01
MO Center= 9.5D-02, 8.8D-02, 2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.944529 1 C py 161 -14.763632 6 C py
74 13.116367 3 C py 315 13.036679 14 N s
188 -12.309214 7 C s 43 -9.746637 2 C s
101 7.670391 4 C s 44 7.408987 2 C px
103 -7.197967 4 C py 257 6.731831 12 N s
Vector 102 Occ=0.000000D+00 E= 3.018819D-01
MO Center= 1.7D-01, 4.6D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.438388 7 C s 17 11.244071 1 C pz
286 10.550293 13 N s 103 7.357675 4 C py
14 -7.256990 1 C s 46 -7.122659 2 C pz
431 -7.076665 18 O s 287 -6.989657 13 N px
162 -6.740359 6 C pz 257 -6.537129 12 N s
Vector 103 Occ=0.000000D+00 E= 3.053587D-01
MO Center= -3.5D-02, 7.4D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.348793 7 C s 14 -23.298322 1 C s
101 -22.309850 4 C s 44 -18.698547 2 C px
16 -18.047088 1 C py 286 13.479647 13 N s
190 -13.019200 7 C py 45 -11.759359 2 C py
74 -10.317565 3 C py 257 -9.874170 12 N s
Vector 104 Occ=0.000000D+00 E= 3.102715D-01
MO Center= -3.8D-01, 8.2D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -31.306919 12 N s 44 -24.794125 2 C px
160 -21.273828 6 C px 188 -18.217948 7 C s
45 17.953691 2 C py 315 16.453624 14 N s
15 15.169706 1 C px 102 -10.380776 4 C px
101 9.972774 4 C s 373 9.525246 16 O s
Vector 105 Occ=0.000000D+00 E= 3.213805D-01
MO Center= 5.8D-01, 6.3D-01, -8.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -18.746850 6 C py 188 18.555575 7 C s
132 14.625805 5 C py 317 13.853683 14 N py
103 -13.487455 4 C py 460 -12.040189 19 O s
315 11.282194 14 N s 287 10.343601 13 N px
45 -9.127488 2 C py 131 9.038445 5 C px
Vector 106 Occ=0.000000D+00 E= 3.240294D-01
MO Center= -7.8D-02, -4.3D-01, -6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.291650 7 C s 16 15.570987 1 C py
101 14.229536 4 C s 103 13.065856 4 C py
286 12.865286 13 N s 45 10.925274 2 C py
14 10.566274 1 C s 402 -8.606099 17 O s
190 7.842157 7 C py 102 -7.768334 4 C px
Vector 107 Occ=0.000000D+00 E= 3.268872D-01
MO Center= -2.2D-01, -4.3D-02, -4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.486308 7 C s 15 12.474817 1 C px
160 -11.371664 6 C px 74 10.805239 3 C py
101 9.419679 4 C s 259 9.357526 12 N py
344 8.974913 15 O s 315 8.914433 14 N s
257 -8.190524 12 N s 73 -7.930397 3 C px
Vector 108 Occ=0.000000D+00 E= 3.323215D-01
MO Center= 7.7D-01, -6.1D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -40.016118 7 C s 16 22.699621 1 C py
101 19.731032 4 C s 286 18.495417 13 N s
103 17.973240 4 C py 14 16.075641 1 C s
45 12.628959 2 C py 190 10.233158 7 C py
44 8.721554 2 C px 315 -8.327018 14 N s
Vector 109 Occ=0.000000D+00 E= 3.360818D-01
MO Center= -3.6D-01, 1.8D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.349596 7 C s 45 -8.011445 2 C py
257 6.573541 12 N s 16 -6.311566 1 C py
17 4.958833 1 C pz 101 -4.941457 4 C s
15 4.838267 1 C px 14 -4.767495 1 C s
287 -4.663369 13 N px 259 4.539714 12 N py
Vector 110 Occ=0.000000D+00 E= 3.418319D-01
MO Center= 4.2D-01, 5.1D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.331674 12 N s 16 8.534118 1 C py
188 -6.976744 7 C s 43 -6.789289 2 C s
44 6.402123 2 C px 161 -5.749086 6 C py
315 4.930042 14 N s 162 -4.171069 6 C pz
74 3.936589 3 C py 159 -3.756714 6 C s
Vector 111 Occ=0.000000D+00 E= 3.464935D-01
MO Center= -1.9D-01, 4.0D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.682415 12 N s 315 -10.726029 14 N s
286 -5.415268 13 N s 43 5.326348 2 C s
44 -4.887543 2 C px 159 4.227223 6 C s
344 3.662250 15 O s 162 -3.654179 6 C pz
72 3.638643 3 C s 103 -3.557931 4 C py
Vector 112 Occ=0.000000D+00 E= 3.501676D-01
MO Center= 1.0D-01, 1.7D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.770397 12 N s 286 -10.151541 13 N s
44 -7.672691 2 C px 17 -5.347541 1 C pz
315 -4.728330 14 N s 188 4.672136 7 C s
162 4.186512 6 C pz 43 3.931145 2 C s
39 3.922990 2 C s 46 3.808029 2 C pz
Vector 113 Occ=0.000000D+00 E= 3.580959D-01
MO Center= -1.6D-01, -6.8D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.365557 7 C s 44 -10.382185 2 C px
257 -6.369917 12 N s 16 -5.897977 1 C py
74 -5.776470 3 C py 101 -5.212603 4 C s
286 -4.976633 13 N s 14 -4.954763 1 C s
160 -4.384755 6 C px 73 3.518966 3 C px
Vector 114 Occ=0.000000D+00 E= 3.632440D-01
MO Center= 6.2D-01, 3.4D-01, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.947156 7 C s 16 13.440794 1 C py
101 10.326432 4 C s 14 7.816055 1 C s
45 6.556291 2 C py 43 -6.488040 2 C s
102 -6.229899 4 C px 15 4.719948 1 C px
74 4.258773 3 C py 160 -4.242366 6 C px
Vector 115 Occ=0.000000D+00 E= 3.687698D-01
MO Center= 2.5D-02, -1.2D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -8.719553 2 C px 188 8.697359 7 C s
257 -6.250577 12 N s 315 5.852943 14 N s
160 -4.650670 6 C px 14 -4.018694 1 C s
286 -3.788036 13 N s 258 3.689613 12 N px
259 3.613677 12 N py 15 3.608868 1 C px
Vector 116 Occ=0.000000D+00 E= 3.753108D-01
MO Center= 1.6D-02, -7.4D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.270330 13 N s 17 -5.516406 1 C pz
46 5.235329 2 C pz 160 -4.957547 6 C px
131 4.847949 5 C px 257 4.594667 12 N s
162 3.686712 6 C pz 132 3.639714 5 C py
104 -3.394247 4 C pz 101 -2.760997 4 C s
Vector 117 Occ=0.000000D+00 E= 3.786342D-01
MO Center= -3.0D-01, 2.3D-01, -4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.197214 7 C s 44 -7.912520 2 C px
16 -5.391902 1 C py 286 -5.333481 13 N s
74 -5.016323 3 C py 75 4.925688 3 C pz
132 4.901670 5 C py 103 -4.816741 4 C py
101 -4.357911 4 C s 257 -3.620184 12 N s
Vector 118 Occ=0.000000D+00 E= 3.846844D-01
MO Center= 3.8D-02, 1.9D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.236106 7 C s 101 -9.527196 4 C s
315 9.192467 14 N s 14 -8.521993 1 C s
45 -8.007330 2 C py 15 -7.796147 1 C px
16 -7.292262 1 C py 287 -5.474988 13 N px
102 5.444211 4 C px 286 4.954422 13 N s
Vector 119 Occ=0.000000D+00 E= 3.888318D-01
MO Center= 2.4D-01, -5.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.633198 7 C s 101 -23.346722 4 C s
14 -20.790040 1 C s 16 -18.997623 1 C py
74 -13.579916 3 C py 45 -10.869801 2 C py
190 -10.575365 7 C py 72 -10.560965 3 C s
257 8.743193 12 N s 130 -7.996144 5 C s
Vector 120 Occ=0.000000D+00 E= 3.932735D-01
MO Center= -1.3D-01, 2.8D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.549091 7 C s 257 10.483560 12 N s
132 -9.172625 5 C py 103 7.708498 4 C py
101 -7.511629 4 C s 161 7.344322 6 C py
286 5.963451 13 N s 14 -5.698616 1 C s
45 -5.548889 2 C py 317 -5.351565 14 N py
Vector 121 Occ=0.000000D+00 E= 4.034390D-01
MO Center= -3.0D-01, -3.0D-01, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -12.773573 3 C py 15 -11.904166 1 C px
103 10.860064 4 C py 160 9.897423 6 C px
161 9.009452 6 C py 45 8.935493 2 C py
259 -8.750910 12 N py 16 -8.714128 1 C py
132 -7.671310 5 C py 44 6.805887 2 C px
Vector 122 Occ=0.000000D+00 E= 4.079296D-01
MO Center= -8.3D-02, -3.5D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.463401 7 C s 101 -11.449666 4 C s
14 -11.047333 1 C s 103 -9.222434 4 C py
132 8.949368 5 C py 45 -8.225275 2 C py
161 -8.071411 6 C py 72 -7.039218 3 C s
16 -6.661495 1 C py 315 6.408135 14 N s
Vector 123 Occ=0.000000D+00 E= 4.117828D-01
MO Center= -6.1D-01, 3.6D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 10.302046 12 N py 188 -8.827772 7 C s
72 7.875917 3 C s 257 -7.457419 12 N s
101 7.235349 4 C s 344 6.669235 15 O s
102 -6.501523 4 C px 44 -6.241460 2 C px
373 -6.076031 16 O s 286 -5.890417 13 N s
Vector 124 Occ=0.000000D+00 E= 4.145371D-01
MO Center= -1.0D+00, -5.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.510055 7 C s 257 -8.499976 12 N s
103 -7.409597 4 C py 287 7.299059 13 N px
46 -6.803125 2 C pz 45 -6.575059 2 C py
16 -6.574198 1 C py 43 6.200390 2 C s
101 -5.546032 4 C s 75 5.531356 3 C pz
Vector 125 Occ=0.000000D+00 E= 4.204164D-01
MO Center= 3.4D-01, 3.7D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 8.320924 4 C px 131 -7.988259 5 C px
287 -7.696864 13 N px 74 -7.694383 3 C py
16 -6.630217 1 C py 188 6.350308 7 C s
14 -6.325196 1 C s 72 -5.956542 3 C s
103 5.785237 4 C py 101 -5.586704 4 C s
Vector 126 Occ=0.000000D+00 E= 4.214613D-01
MO Center= -1.6D-01, -2.6D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.431956 7 C s 257 -6.957439 12 N s
317 -5.514585 14 N py 161 5.054544 6 C py
43 4.620487 2 C s 16 -4.511577 1 C py
102 4.266329 4 C px 101 -3.803742 4 C s
46 3.695808 2 C pz 131 -3.665702 5 C px
Vector 127 Occ=0.000000D+00 E= 4.297427D-01
MO Center= 7.0D-01, 4.9D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.471600 7 C s 45 -14.523850 2 C py
14 -14.150712 1 C s 101 -13.015822 4 C s
16 -11.452748 1 C py 102 11.119839 4 C px
160 11.033259 6 C px 131 -8.122548 5 C px
15 -8.076576 1 C px 103 -6.542705 4 C py
Vector 128 Occ=0.000000D+00 E= 4.331554D-01
MO Center= 3.7D-01, -8.4D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.770726 1 C py 44 10.223728 2 C px
188 -8.816378 7 C s 104 -8.224075 4 C pz
131 -8.144639 5 C px 101 7.286755 4 C s
160 6.801049 6 C px 15 -6.406558 1 C px
289 5.556077 13 N pz 189 4.805931 7 C px
Vector 129 Occ=0.000000D+00 E= 4.355219D-01
MO Center= -4.2D-01, -7.0D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.367664 7 C s 287 10.064527 13 N px
16 8.228619 1 C py 431 7.191312 18 O s
102 -6.814727 4 C px 73 5.246135 3 C px
315 4.939195 14 N s 101 4.694379 4 C s
75 -4.682708 3 C pz 104 4.662604 4 C pz
Vector 130 Occ=0.000000D+00 E= 4.399256D-01
MO Center= -6.8D-01, -1.0D-01, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.767192 2 C px 188 -10.015514 7 C s
16 10.008620 1 C py 160 7.582760 6 C px
131 -7.494442 5 C px 317 -7.076991 14 N py
101 6.958464 4 C s 132 -6.333929 5 C py
17 -5.885888 1 C pz 14 5.810944 1 C s
Vector 131 Occ=0.000000D+00 E= 4.419317D-01
MO Center= 6.8D-01, 3.9D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -19.667006 1 C py 188 13.633580 7 C s
161 10.216670 6 C py 101 -9.527230 4 C s
102 8.553243 4 C px 43 7.367496 2 C s
287 -6.241631 13 N px 132 -6.045257 5 C py
14 -5.632871 1 C s 315 -5.494340 14 N s
Vector 132 Occ=0.000000D+00 E= 4.480476D-01
MO Center= 5.2D-01, 6.2D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.630636 1 C py 15 -9.132343 1 C px
161 8.869011 6 C py 160 7.894855 6 C px
132 -7.220159 5 C py 44 7.026322 2 C px
102 5.698188 4 C px 287 -5.483985 13 N px
318 -5.181393 14 N pz 162 4.992625 6 C pz
Vector 133 Occ=0.000000D+00 E= 4.528252D-01
MO Center= -3.1D-01, -3.6D-01, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.535540 7 C s 45 -13.495076 2 C py
101 -12.815212 4 C s 16 -11.511101 1 C py
14 -10.929584 1 C s 131 10.489538 5 C px
103 -7.523561 4 C py 190 -7.153048 7 C py
43 7.065403 2 C s 15 -6.693590 1 C px
Vector 134 Occ=0.000000D+00 E= 4.555802D-01
MO Center= -3.6D-01, 3.3D-01, 4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -17.194831 1 C px 188 12.738756 7 C s
16 -11.445565 1 C py 160 9.196774 6 C px
101 -9.002080 4 C s 317 7.797623 14 N py
74 -7.264930 3 C py 258 -7.137790 12 N px
316 -6.524132 14 N px 460 -6.338095 19 O s
Vector 135 Occ=0.000000D+00 E= 4.569427D-01
MO Center= -4.6D-01, 2.7D-02, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.338794 7 C s 44 10.989688 2 C px
15 -9.216839 1 C px 74 8.505731 3 C py
160 7.819193 6 C px 16 7.082572 1 C py
101 6.900099 4 C s 14 5.994317 1 C s
162 -5.797327 6 C pz 259 -5.203110 12 N py
Vector 136 Occ=0.000000D+00 E= 4.642040D-01
MO Center= -7.2D-01, 9.0D-02, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.001849 7 C s 16 16.058726 1 C py
101 15.109823 4 C s 44 13.962176 2 C px
14 12.548508 1 C s 73 -12.158211 3 C px
132 10.378148 5 C py 74 10.056825 3 C py
161 -9.382595 6 C py 43 -7.663912 2 C s
Vector 137 Occ=0.000000D+00 E= 4.680460D-01
MO Center= 5.4D-01, -4.8D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.515656 6 C px 188 12.212630 7 C s
132 -11.891038 5 C py 103 11.048082 4 C py
74 -11.024030 3 C py 15 -10.772870 1 C px
16 -9.601044 1 C py 161 8.765381 6 C py
102 8.668758 4 C px 101 -7.023735 4 C s
Vector 138 Occ=0.000000D+00 E= 4.713201D-01
MO Center= -4.5D-01, 5.0D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.008486 2 C py 188 -7.441508 7 C s
103 6.957676 4 C py 74 -6.691229 3 C py
227 -5.738594 10 H s 259 -5.633361 12 N py
316 5.415541 14 N px 161 5.217351 6 C py
14 5.017278 1 C s 17 4.770533 1 C pz
Vector 139 Occ=0.000000D+00 E= 4.750739D-01
MO Center= -4.2D-01, 1.3D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.210346 7 C s 16 14.578058 1 C py
101 14.232221 4 C s 14 9.565050 1 C s
286 -8.618271 13 N s 103 7.695198 4 C py
131 -7.497779 5 C px 45 6.506118 2 C py
317 -6.485331 14 N py 132 -6.434568 5 C py
Vector 140 Occ=0.000000D+00 E= 4.788925D-01
MO Center= 4.0D-01, 6.5D-01, 9.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 15.258520 14 N py 161 -13.882702 6 C py
188 12.395350 7 C s 132 11.236673 5 C py
15 -9.812173 1 C px 489 8.875301 20 O s
103 -7.486901 4 C py 460 -6.461628 19 O s
257 -5.600398 12 N s 14 -5.276250 1 C s
Vector 141 Occ=0.000000D+00 E= 4.879329D-01
MO Center= -6.4D-01, -1.8D+00, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.570526 4 C py 288 8.990656 13 N py
431 7.390182 18 O s 188 7.283334 7 C s
16 -6.944580 1 C py 101 -6.809391 4 C s
132 6.259162 5 C py 74 5.422034 3 C py
259 5.105072 12 N py 45 -5.021209 2 C py
Vector 142 Occ=0.000000D+00 E= 4.963410D-01
MO Center= 9.8D-01, 5.5D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.491270 14 N s 155 -7.382512 6 C s
316 -6.462904 14 N px 489 6.415205 20 O s
102 -6.351328 4 C px 227 -6.048887 10 H s
189 -5.794811 7 C px 103 -5.779073 4 C py
132 5.604013 5 C py 44 -5.460500 2 C px
Vector 143 Occ=0.000000D+00 E= 4.977140D-01
MO Center= -6.7D-02, -1.2D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -9.880458 4 C py 74 9.329151 3 C py
16 8.658417 1 C py 188 -8.583581 7 C s
102 -8.287706 4 C px 131 8.220990 5 C px
161 -7.824954 6 C py 75 -7.821327 3 C pz
101 7.775554 4 C s 317 6.837565 14 N py
Vector 144 Occ=0.000000D+00 E= 4.999548D-01
MO Center= -3.0D-01, -1.9D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -16.692290 2 C py 44 14.616162 2 C px
188 13.829700 7 C s 74 13.599547 3 C py
287 -11.901208 13 N px 160 11.416271 6 C px
102 11.396958 4 C px 15 -10.717505 1 C px
103 -9.513497 4 C py 259 9.144004 12 N py
Vector 145 Occ=0.000000D+00 E= 5.048874D-01
MO Center= -2.8D-01, 5.5D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.407004 7 C s 315 -11.114517 14 N s
160 10.634662 6 C px 15 -10.012108 1 C px
16 -9.622652 1 C py 43 7.880563 2 C s
402 7.706197 17 O s 287 -7.536847 13 N px
316 -7.372687 14 N px 102 7.207644 4 C px
center of mass
--------------
x = 0.00011998 y = -0.05511502 z = 0.03250863
moments of inertia (a.u.)
------------------
3809.227030426452 -122.523480925763 -735.370400778059
-122.523480925763 3587.770766946883 157.720023871172
-735.370400778059 157.720023871172 6764.802252726879
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.041898 0.176806 0.176806 -0.395510
1 0 1 0 0.973660 0.762495 0.762495 -0.551330
1 0 0 1 -0.366387 -1.198646 -1.198646 2.030904
2 2 0 0 -108.446020 -884.161570 -884.161570 1659.877120
2 1 1 0 -0.977060 -34.692663 -34.692663 68.408266
2 1 0 1 -6.967936 -190.732433 -190.732433 374.496930
2 0 2 0 -104.232723 -956.179090 -956.179090 1808.125457
2 0 1 1 -0.872943 42.364514 42.364514 -85.601972
2 0 0 2 -72.155533 -121.495096 -121.495096 170.834660
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.348214 2.589176 -0.140523 -0.000520 -0.000024 0.001883
2 C -1.930842 1.315544 -0.480225 0.003867 -0.001527 -0.004707
3 C -2.292241 -1.532100 -0.455726 -0.007063 -0.007873 0.003289
4 C 0.114111 -2.767480 0.329450 0.004155 0.002009 -0.003798
5 C 2.283865 -1.542573 0.795561 -0.001520 -0.001492 0.001039
6 C 2.483211 1.101695 0.548528 -0.001681 0.002069 0.001685
7 C 0.638494 5.373143 -0.628543 -0.002736 0.002694 -0.000991
8 H 2.243414 5.653884 -1.886449 -0.000284 0.000025 0.000006
9 H 1.135532 6.360884 1.107990 0.000970 -0.000592 -0.000543
10 H -1.060358 6.186566 -1.401491 0.001212 -0.000361 0.001420
11 H 3.920598 -2.607853 1.376692 -0.000666 -0.000221 0.000215
12 N -4.303062 2.613362 -0.708156 0.002846 -0.001366 -0.002142
13 N 0.029582 -5.442437 0.709118 0.000723 0.001094 -0.001824
14 N 4.937686 2.085716 1.041382 -0.004279 -0.000719 -0.001321
15 O -6.168846 1.298106 -1.189979 -0.002650 0.001190 0.000766
16 O -4.528151 4.910353 -0.355678 -0.004568 0.003762 -0.000675
17 O 1.987231 -6.601301 1.200775 0.004792 -0.002008 0.001701
18 O -2.053012 -6.443765 0.537417 -0.003237 0.002487 -0.002115
19 O 5.310649 4.384109 1.023295 0.002522 -0.001006 0.000582
20 O 6.669682 0.588543 1.517830 0.004892 -0.000984 0.001464
21 O -2.979821 -2.515586 -2.881051 -0.002232 0.005958 -0.001242
22 H -3.273325 -1.133571 -3.997658 0.002838 -0.004980 0.000223
23 H -3.781533 -1.995831 0.903405 0.002617 0.001863 0.005084
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1113.75 |
----------------------------------------
| WALL | 0.29 | 1120.15 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -960.24884555 -1.5D-03 0.00571 0.00155 0.04644 0.14093 43347.5
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 1.39322 0.00160
2 Stretch 1 6 1.42442 0.00307
3 Stretch 1 7 1.50354 0.00166
4 Stretch 2 3 1.51905 0.00264
5 Stretch 2 12 1.43598 0.00571
6 Stretch 3 4 1.49048 0.00055
7 Stretch 3 21 1.43193 0.00040
8 Stretch 3 23 1.09480 0.00104
9 Stretch 4 5 1.34139 -0.00288
10 Stretch 4 13 1.43041 -0.00194
11 Stretch 5 6 1.40933 0.00048
12 Stretch 5 11 1.07820 -0.00036
13 Stretch 6 14 1.42344 0.00200
14 Stretch 7 8 1.08925 -0.00022
15 Stretch 7 9 1.08941 -0.00051
16 Stretch 7 10 1.07739 -0.00170
17 Stretch 12 15 1.23461 0.00129
18 Stretch 12 16 1.23550 0.00404
19 Stretch 13 17 1.23164 0.00539
20 Stretch 13 18 1.22620 0.00199
21 Stretch 14 19 1.23220 -0.00060
22 Stretch 14 20 1.23745 0.00455
23 Stretch 21 22 0.95295 -0.00442
24 Bend 1 2 3 125.99889 -0.00123
25 Bend 1 2 12 122.42605 0.00100
26 Bend 1 6 5 120.86658 -0.00011
27 Bend 1 6 14 124.64462 0.00282
28 Bend 1 7 8 108.55784 0.00003
29 Bend 1 7 9 110.48092 -0.00028
30 Bend 1 7 10 111.80350 0.00025
31 Bend 2 1 6 116.89088 -0.00136
32 Bend 2 1 7 122.70227 0.00026
33 Bend 2 3 4 109.26397 -0.00017
34 Bend 2 3 21 112.63676 -0.00003
35 Bend 2 3 23 108.57757 -0.00026
36 Bend 2 12 15 116.54054 0.00027
37 Bend 2 12 16 122.82839 0.00255
38 Bend 3 2 12 111.41357 0.00021
39 Bend 3 4 5 124.79267 0.00182
40 Bend 3 4 13 116.51816 -0.00176
41 Bend 3 21 22 108.55642 0.00231
42 Bend 4 3 21 107.91062 -0.00090
43 Bend 4 3 23 109.48499 0.00006
44 Bend 4 5 6 121.78914 0.00115
45 Bend 4 5 11 119.16979 -0.00086
46 Bend 4 13 17 119.74197 0.00106
47 Bend 4 13 18 116.44458 -0.00295
48 Bend 5 4 13 118.62902 -0.00006
49 Bend 5 6 14 114.48879 -0.00271
50 Bend 6 1 7 120.29096 0.00110
51 Bend 6 5 11 119.04105 -0.00029
52 Bend 6 14 19 120.38534 0.00120
53 Bend 6 14 20 118.61689 0.00094
54 Bend 8 7 9 105.17684 -0.00015
55 Bend 8 7 10 111.35207 0.00006
56 Bend 9 7 10 109.26895 0.00007
57 Bend 15 12 16 120.57773 -0.00283
58 Bend 17 13 18 123.81040 0.00190
59 Bend 19 14 20 120.99121 -0.00215
60 Bend 21 3 23 108.93099 0.00132
61 Torsion 1 2 3 4 7.46019 -0.00122
62 Torsion 1 2 3 21 -112.45424 0.00006
63 Torsion 1 2 3 23 126.81601 -0.00140
64 Torsion 1 2 12 15 174.80349 0.00066
65 Torsion 1 2 12 16 -7.84212 0.00043
66 Torsion 1 6 5 4 1.84926 -0.00031
67 Torsion 1 6 5 11 -178.09613 -0.00038
68 Torsion 1 6 14 19 4.01780 0.00016
69 Torsion 1 6 14 20 -176.90432 0.00003
70 Torsion 2 1 6 5 1.78420 0.00040
71 Torsion 2 1 6 14 -178.16332 0.00003
72 Torsion 2 1 7 8 -127.90773 0.00016
73 Torsion 2 1 7 9 117.24599 0.00048
74 Torsion 2 1 7 10 -4.68045 0.00042
75 Torsion 2 3 4 5 -3.47769 0.00114
76 Torsion 2 3 4 13 173.65300 0.00096
77 Torsion 2 3 21 22 -6.94224 0.00036
78 Torsion 3 2 1 6 -6.87521 0.00060
79 Torsion 3 2 1 7 169.21633 0.00070
80 Torsion 3 2 12 15 -9.56022 0.00036
81 Torsion 3 2 12 16 167.79416 0.00013
82 Torsion 3 4 5 6 -0.68130 -0.00056
83 Torsion 3 4 5 11 179.26402 -0.00049
84 Torsion 3 4 13 17 175.36264 0.00038
85 Torsion 3 4 13 18 -5.24821 0.00072
86 Torsion 4 3 2 12 -167.98662 -0.00103
87 Torsion 4 3 21 22 -127.63543 0.00120
88 Torsion 4 5 6 14 -178.19819 0.00003
89 Torsion 5 4 3 21 119.30369 0.00043
90 Torsion 5 4 3 23 -122.27054 0.00152
91 Torsion 5 4 13 17 -7.32177 0.00028
92 Torsion 5 4 13 18 172.06738 0.00061
93 Torsion 5 6 1 7 -174.40700 0.00033
94 Torsion 5 6 14 19 -175.93269 -0.00020
95 Torsion 5 6 14 20 3.14519 -0.00033
96 Torsion 6 1 2 12 168.10177 0.00034
97 Torsion 6 1 7 8 48.05507 0.00018
98 Torsion 6 1 7 9 -66.79121 0.00050
99 Torsion 6 1 7 10 171.28235 0.00044
100 Torsion 6 5 4 13 -177.75619 -0.00033
101 Torsion 7 1 2 12 -15.80669 0.00044
102 Torsion 7 1 6 14 5.64549 -0.00004
103 Torsion 11 5 4 13 2.18913 -0.00026
104 Torsion 11 5 6 14 1.85642 -0.00004
105 Torsion 12 2 3 21 72.09895 0.00025
106 Torsion 12 2 3 23 -48.63080 -0.00121
107 Torsion 13 4 3 21 -63.56562 0.00025
108 Torsion 13 4 3 23 54.86015 0.00134
109 Torsion 22 21 3 23 113.58483 0.00091
Restricting large step in mode 1 eval= 6.4D-03 step=-4.1D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.23257E-07
Largest S eigenvalue : 5.82872E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.23D-07 6.13D-07 9.45D-07 1.00D-06 2.29D-06 5.83D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 42998.8
Time prior to 1st pass: 42998.8
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685049
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2474669666 -2.23D+03 6.35D-04 1.81D-02 43360.4
d= 0,ls=0.0,diis 2 -960.2502775658 -2.81D-03 6.76D-05 3.17D-04 43718.2
d= 0,ls=0.0,diis 3 -960.2503116056 -3.40D-05 3.08D-05 2.77D-04 44078.3
d= 0,ls=0.0,diis 4 -960.2503293366 -1.77D-05 1.49D-05 1.20D-04 44439.1
d= 0,ls=0.0,diis 5 -960.2503399564 -1.06D-05 5.01D-06 1.36D-05 44797.9
d= 0,ls=0.0,diis 6 -960.2503413444 -1.39D-06 1.79D-06 7.85D-07 45157.4
d= 0,ls=0.0,diis 7 -960.2503414346 -9.02D-08 7.59D-07 1.95D-07 45518.3
Total DFT energy = -960.250341434643
One electron energy = -3857.211537080461
Coulomb energy = 1745.744337211934
Exchange-Corr. energy = -120.219323039996
Nuclear repulsion energy = 1271.436181473881
Numeric. integr. density = 126.000040738410
Total iterative time = 2519.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011416D+01
MO Center= 3.3D-01, 2.8D+00, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565124 7 C s 176 0.454876 7 C s
Vector 18 Occ=2.000000D+00 E=-1.144369D+00
MO Center= -3.6D-02, -3.1D+00, 4.4D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.393085 13 N s 423 0.268144 18 O s
394 0.258188 17 O s 427 0.150234 18 O s
Vector 19 Occ=2.000000D+00 E=-1.140313D+00
MO Center= -2.5D+00, 1.5D+00, -3.5D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.391881 12 N s 336 -0.263857 15 O s
365 -0.261137 16 O s 369 -0.154048 16 O s
Vector 20 Occ=2.000000D+00 E=-1.137439D+00
MO Center= 2.9D+00, 1.2D+00, 6.0D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391457 14 N s 452 -0.265279 19 O s
481 -0.258708 20 O s 456 -0.152338 19 O s
Vector 21 Occ=2.000000D+00 E=-9.635455D-01
MO Center= -2.5D-01, -2.8D+00, 2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.337199 17 O s 423 -0.322501 18 O s
398 0.241390 17 O s 427 -0.229873 18 O s
279 0.194008 13 N px
Vector 22 Occ=2.000000D+00 E=-9.588978D-01
MO Center= -2.2D+00, 7.7D-01, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.322722 16 O s 336 0.305004 15 O s
369 -0.233612 16 O s 340 0.220919 15 O s
251 -0.165481 12 N py 510 0.157333 21 O s
Vector 23 Occ=2.000000D+00 E=-9.535074D-01
MO Center= 2.9D+00, 1.2D+00, 6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.355456 20 O s 452 -0.354315 19 O s
456 -0.259957 19 O s 485 0.259142 20 O s
309 -0.195224 14 N py
Vector 24 Occ=2.000000D+00 E=-9.431840D-01
MO Center= -1.6D+00, -7.5D-01, -1.2D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.449126 21 O s 514 -0.311998 21 O s
336 0.160875 15 O s 64 -0.153523 3 C s
506 0.153078 21 O s
Vector 25 Occ=2.000000D+00 E=-8.115209D-01
MO Center= 3.4D-01, 2.2D-01, 6.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.243935 6 C s 6 0.217446 1 C s
122 0.187669 5 C s 35 0.186838 2 C s
93 0.180002 4 C s
Vector 26 Occ=2.000000D+00 E=-7.508136D-01
MO Center= -2.4D-01, -5.1D-01, 7.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.274403 4 C s 35 -0.191407 2 C s
6 -0.178072 1 C s 122 0.162428 5 C s
Vector 27 Occ=2.000000D+00 E=-7.369307D-01
MO Center= 3.6D-01, 3.8D-01, 9.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.247292 6 C s 35 0.200299 2 C s
Vector 28 Occ=2.000000D+00 E=-6.694125D-01
MO Center= 1.1D-01, 1.6D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.294047 7 C s 6 -0.216730 1 C s
Vector 29 Occ=2.000000D+00 E=-6.311065D-01
MO Center= 4.5D-01, -4.9D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207752 13 N s 122 0.178505 5 C s
307 -0.175097 14 N s 188 -0.163639 7 C s
Vector 30 Occ=2.000000D+00 E=-6.117337D-01
MO Center= -4.5D-01, -4.4D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.323989 3 C s 122 -0.248120 5 C s
Vector 31 Occ=2.000000D+00 E=-5.754193D-01
MO Center= 1.1D-01, 9.0D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.278426 7 C s 6 -0.218262 1 C s
278 -0.150244 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991155D-01
MO Center= -5.9D-03, 9.6D-01, -1.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.207962 12 N s 307 0.207879 14 N s
340 0.173539 15 O s 151 -0.170137 6 C s
336 0.168804 15 O s 485 -0.168165 20 O s
481 -0.166422 20 O s 369 0.160367 16 O s
35 0.156794 2 C s
Vector 33 Occ=2.000000D+00 E=-4.886533D-01
MO Center= -7.2D-02, -3.6D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.197999 13 N s 369 0.165703 16 O s
398 -0.165056 17 O s 93 -0.164953 4 C s
427 -0.159780 18 O s 423 -0.158361 18 O s
394 -0.157340 17 O s 456 0.154810 19 O s
365 0.153369 16 O s
Vector 34 Occ=2.000000D+00 E=-4.655923D-01
MO Center= 1.9D-01, -1.2D+00, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.237111 7 C s 427 -0.170313 18 O s
398 -0.169270 17 O s 16 0.168720 1 C py
280 -0.161454 13 N py 394 -0.161217 17 O s
423 -0.153918 18 O s
Vector 35 Occ=2.000000D+00 E=-4.500735D-01
MO Center= -5.0D-01, -5.0D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.141943 13 N pz 513 0.140992 21 O pz
Vector 36 Occ=2.000000D+00 E=-4.395844D-01
MO Center= -4.3D-01, 6.8D-01, -6.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.287937 7 C s 252 0.219059 12 N pz
16 0.168360 1 C py 310 0.154514 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.359217D-01
MO Center= -7.4D-02, -4.5D-01, 1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.191790 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.309498D-01
MO Center= 1.7D+00, 1.8D-01, 4.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.255851 14 N pz 314 0.162284 14 N pz
306 0.162147 14 N pz 281 -0.151877 13 N pz
Vector 39 Occ=2.000000D+00 E=-4.291318D-01
MO Center= -4.6D-01, 5.8D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.167086 12 N pz
Vector 40 Occ=2.000000D+00 E=-4.241136D-01
MO Center= 7.3D-01, -1.1D+00, 3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.201628 17 O s 394 0.176843 17 O s
287 0.151496 13 N px
Vector 41 Occ=2.000000D+00 E=-4.188625D-01
MO Center= -8.2D-01, -3.3D-01, -2.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.286382 7 C s 340 0.200313 15 O s
16 0.172061 1 C py 336 0.169793 15 O s
250 0.157899 12 N px
Vector 42 Occ=2.000000D+00 E=-4.066659D-01
MO Center= 7.0D-01, -7.8D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.161564 13 N px 427 0.158288 18 O s
Vector 43 Occ=2.000000D+00 E=-3.971392D-01
MO Center= -1.1D+00, 4.5D-01, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.179428 12 N py 369 0.163073 16 O s
367 0.155211 16 O py
Vector 44 Occ=2.000000D+00 E=-3.821071D-01
MO Center= 9.5D-01, 3.3D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.148988 5 C py
Vector 45 Occ=2.000000D+00 E=-3.677194D-01
MO Center= -9.7D-01, -3.4D-01, -3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.200504 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.332735D-01
MO Center= 2.4D-01, 1.7D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.181361 9 H s 183 0.170917 7 C pz
182 0.150626 7 C py
Vector 47 Occ=2.000000D+00 E=-3.252906D-01
MO Center= 8.1D-02, 7.0D-01, -2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.179670 7 C pz
Vector 48 Occ=2.000000D+00 E=-3.150108D-01
MO Center= -3.5D-02, 1.2D+00, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.204690 7 C px 205 0.162935 8 H s
512 -0.161082 21 O py
Vector 49 Occ=2.000000D+00 E=-2.932693D-01
MO Center= 3.3D-01, 1.1D+00, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.160468 10 H s 153 -0.155082 6 C py
Vector 50 Occ=2.000000D+00 E=-2.596305D-01
MO Center= -1.0D+00, -3.3D-01, -7.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.254010 21 O py 516 -0.218444 21 O py
508 -0.174283 21 O py 514 0.167888 21 O s
66 0.158953 3 C py
Vector 51 Occ=2.000000D+00 E=-2.510318D-01
MO Center= 6.7D-01, 1.9D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.193350 6 C pz 125 0.192590 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.187281D-01
MO Center= 1.6D-01, 1.3D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.191777 12 N s 366 0.168978 16 O px
453 -0.168246 19 O px 370 0.157685 16 O px
457 -0.157080 19 O px
Vector 53 Occ=2.000000D+00 E=-2.112095D-01
MO Center= -1.6D+00, -1.5D-01, -2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.216713 12 N s 368 -0.205041 16 O pz
339 0.195384 15 O pz 372 -0.192413 16 O pz
343 0.180341 15 O pz 188 0.170581 7 C s
44 0.160916 2 C px 45 -0.158722 2 C py
Vector 54 Occ=2.000000D+00 E=-2.091180D-01
MO Center= -3.8D-01, -9.2D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -0.193467 13 N s 425 0.187650 18 O py
396 0.170378 17 O py 429 0.170124 18 O py
368 0.169852 16 O pz 339 -0.161833 15 O pz
400 0.157476 17 O py 372 0.154986 16 O pz
Vector 55 Occ=2.000000D+00 E=-2.061859D-01
MO Center= -1.3D-01, -2.7D+00, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.284348 18 O pz 430 -0.257055 18 O pz
397 0.246625 17 O pz 401 0.226918 17 O pz
422 -0.190884 18 O pz 188 0.169816 7 C s
393 0.165300 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.044344D-01
MO Center= 2.4D+00, 1.3D+00, 5.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.291832 20 O pz 488 -0.266732 20 O pz
455 0.248445 19 O pz 459 0.228499 19 O pz
480 -0.196477 20 O pz 451 0.166741 19 O pz
315 -0.154793 14 N s
Vector 57 Occ=2.000000D+00 E=-2.014399D-01
MO Center= 4.0D-01, 1.0D+00, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.180566 20 O px 486 0.164573 20 O px
455 0.155319 19 O pz 160 -0.154042 6 C px
Vector 58 Occ=2.000000D+00 E=-1.910383D-01
MO Center= -6.5D-01, -1.3D+00, 6.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.200845 18 O py 429 -0.192009 18 O py
Vector 59 Occ=2.000000D+00 E=-1.858492D-01
MO Center= -6.7D-02, -6.8D-01, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.187562 17 O py 400 0.181753 17 O py
366 -0.172573 16 O px 370 -0.168001 16 O px
511 -0.156731 21 O px 515 -0.153810 21 O px
Vector 60 Occ=2.000000D+00 E=-1.824694D-01
MO Center= -4.8D-01, -1.7D-01, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.184696 21 O px 515 -0.177037 21 O px
68 0.156496 3 C s
Vector 61 Occ=2.000000D+00 E=-1.790208D-01
MO Center= -9.7D-01, -2.2D-01, -4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.226235 21 O px 515 -0.218400 21 O px
507 -0.153067 21 O px
Vector 62 Occ=2.000000D+00 E=-1.753872D-01
MO Center= 9.3D-01, 1.2D+00, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.226692 19 O px 457 -0.222823 19 O px
483 0.208231 20 O py 487 0.186351 20 O py
366 -0.178181 16 O px 370 -0.174273 16 O px
460 0.161604 19 O s 449 -0.153616 19 O px
Vector 63 Occ=2.000000D+00 E=-1.105723D-01
MO Center= 1.7D-01, 7.1D-02, 6.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.218044 6 C pz 158 0.216275 6 C pz
42 -0.205934 2 C pz 38 -0.192911 2 C pz
96 -0.174232 4 C pz 100 -0.171273 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.985205D-02
MO Center= -7.0D-01, -6.7D-02, 2.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.230442 1 C pz 256 -0.227199 12 N pz
252 -0.198505 12 N pz 9 0.191867 1 C pz
227 -0.191497 10 H s 285 0.183812 13 N pz
343 0.170700 15 O pz 129 -0.166338 5 C pz
281 0.164175 13 N pz 372 0.163067 16 O pz
Vector 65 Occ=0.000000D+00 E= 3.159952D-02
MO Center= 1.2D+00, -6.8D-02, 4.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.619543 7 C s 16 0.389030 1 C py
314 -0.279434 14 N pz 547 0.253300 23 H s
101 0.250342 4 C s 74 0.243909 3 C py
310 -0.243787 14 N pz 43 -0.202774 2 C s
217 0.202512 9 H s 14 0.201466 1 C s
Vector 66 Occ=0.000000D+00 E= 8.360846D-02
MO Center= -3.4D-01, 2.5D-01, -6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.372529 2 C px 188 1.198850 7 C s
257 -1.096046 12 N s 227 -1.059625 10 H s
537 -0.970360 22 H s 75 -0.824021 3 C pz
15 0.779262 1 C px 344 0.712390 15 O s
160 -0.670250 6 C px 259 0.642937 12 N py
Vector 67 Occ=0.000000D+00 E= 9.617491D-02
MO Center= 4.6D-01, 2.5D+00, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.196926 7 C s 101 3.097974 4 C s
44 3.079507 2 C px 45 2.803909 2 C py
14 2.767830 1 C s 43 -2.429471 2 C s
16 2.318492 1 C py 207 2.197357 8 H s
74 1.875220 3 C py 227 1.491998 10 H s
Vector 68 Occ=0.000000D+00 E= 1.130852D-01
MO Center= -3.8D-01, 1.5D+00, -7.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.875773 7 C s 101 -8.310198 4 C s
14 -7.117189 1 C s 16 -5.664891 1 C py
72 -4.138018 3 C s 102 4.033825 4 C px
74 -3.986170 3 C py 190 -3.492150 7 C py
45 -3.335555 2 C py 217 -2.794579 9 H s
Vector 69 Occ=0.000000D+00 E= 1.152342D-01
MO Center= -1.0D-01, 3.2D-01, 9.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 3.373109 23 H s 237 2.841511 11 H s
75 -2.781106 3 C pz 217 2.254141 9 H s
315 -2.134196 14 N s 131 -1.967745 5 C px
227 -1.690415 10 H s 207 -1.661569 8 H s
160 1.631392 6 C px 73 1.569652 3 C px
Vector 70 Occ=0.000000D+00 E= 1.254640D-01
MO Center= 7.7D-01, 4.0D-01, -2.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -4.757291 11 H s 131 3.209101 5 C px
547 3.155538 23 H s 227 3.020308 10 H s
207 -2.893393 8 H s 132 -2.590255 5 C py
73 2.436560 3 C px 286 2.414184 13 N s
315 2.138089 14 N s 103 2.012885 4 C py
Vector 71 Occ=0.000000D+00 E= 1.336864D-01
MO Center= -1.0D+00, 9.4D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 3.754594 23 H s 217 -3.416453 9 H s
75 -3.074631 3 C pz 227 3.029213 10 H s
537 -2.076478 22 H s 73 1.885544 3 C px
104 1.827975 4 C pz 16 1.609727 1 C py
74 1.549775 3 C py 191 1.495837 7 C pz
Vector 72 Occ=0.000000D+00 E= 1.389076D-01
MO Center= 5.1D-01, 1.5D+00, -5.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.301183 10 H s 237 5.295210 11 H s
189 4.142525 7 C px 131 -3.594837 5 C px
207 -3.559830 8 H s 132 2.826813 5 C py
16 2.779717 1 C py 73 -2.699404 3 C px
547 -2.397791 23 H s 44 2.315459 2 C px
Vector 73 Occ=0.000000D+00 E= 1.430899D-01
MO Center= 1.6D-01, 7.2D-01, 3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.303354 8 H s 217 -3.216664 9 H s
191 1.995442 7 C pz 315 1.623064 14 N s
17 -1.537090 1 C pz 188 -1.461658 7 C s
547 1.287817 23 H s 227 1.192967 10 H s
160 -1.109511 6 C px 43 -1.040767 2 C s
Vector 74 Occ=0.000000D+00 E= 1.526481D-01
MO Center= -4.5D-01, 9.7D-01, -5.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.829210 7 C s 257 8.766686 12 N s
44 8.389120 2 C px 16 5.512139 1 C py
315 5.452648 14 N s 43 -5.140685 2 C s
14 4.802597 1 C s 101 4.615064 4 C s
190 4.003587 7 C py 74 3.114995 3 C py
Vector 75 Occ=0.000000D+00 E= 1.689529D-01
MO Center= 2.7D-01, -1.4D+00, 1.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.060627 13 N s 103 9.481015 4 C py
188 -5.338957 7 C s 45 4.391781 2 C py
237 3.415066 11 H s 315 3.390739 14 N s
161 2.896065 6 C py 43 -2.415648 2 C s
72 -2.354144 3 C s 489 -2.333254 20 O s
Vector 76 Occ=0.000000D+00 E= 1.784364D-01
MO Center= 6.3D-01, 7.6D-01, -4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.616256 6 C px 44 9.101350 2 C px
315 -8.729706 14 N s 257 8.654432 12 N s
227 5.395059 10 H s 15 -4.524274 1 C px
102 4.249376 4 C px 46 4.170883 2 C pz
161 3.254616 6 C py 344 -3.092857 15 O s
Vector 77 Occ=0.000000D+00 E= 1.803730D-01
MO Center= 6.5D-01, -2.7D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.330641 7 C s 101 9.090290 4 C s
16 8.558219 1 C py 14 7.574500 1 C s
257 -6.727110 12 N s 74 5.050905 3 C py
15 4.932551 1 C px 72 4.901851 3 C s
190 4.900398 7 C py 45 4.821799 2 C py
Vector 78 Occ=0.000000D+00 E= 1.866689D-01
MO Center= -1.8D-01, 8.9D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.885698 7 C s 16 -10.079904 1 C py
101 -9.763685 4 C s 14 -9.400604 1 C s
44 -8.351233 2 C px 190 -6.147600 7 C py
45 -6.099675 2 C py 74 -4.642723 3 C py
43 4.049533 2 C s 160 -3.714939 6 C px
Vector 79 Occ=0.000000D+00 E= 1.924296D-01
MO Center= -5.9D-02, 1.4D-01, 6.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.664685 7 C s 101 -14.273874 4 C s
14 -13.592658 1 C s 16 -12.900470 1 C py
45 -9.463164 2 C py 190 -8.996648 7 C py
74 -7.244325 3 C py 17 5.795511 1 C pz
72 -5.780263 3 C s 102 5.498471 4 C px
Vector 80 Occ=0.000000D+00 E= 1.985795D-01
MO Center= -1.6D-01, 1.0D+00, -3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.043025 7 C s 101 6.392334 4 C s
14 5.038680 1 C s 286 -4.588441 13 N s
103 -4.085382 4 C py 460 -3.752823 19 O s
315 3.547263 14 N s 72 3.323635 3 C s
45 3.176358 2 C py 547 -3.109355 23 H s
Vector 81 Occ=0.000000D+00 E= 2.048939D-01
MO Center= -7.0D-03, 1.1D+00, -1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.170495 7 C s 101 -7.843632 4 C s
14 -7.571351 1 C s 72 -5.354114 3 C s
190 -4.866417 7 C py 207 4.373474 8 H s
16 -4.292338 1 C py 74 -4.154811 3 C py
130 -4.129191 5 C s 46 3.950139 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.152447D-01
MO Center= -1.7D-01, 1.2D+00, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.297606 7 C s 74 6.669519 3 C py
101 6.406786 4 C s 16 5.617620 1 C py
43 -5.300216 2 C s 14 4.929875 1 C s
286 -4.252425 13 N s 217 4.215692 9 H s
44 3.737156 2 C px 102 -3.242942 4 C px
Vector 83 Occ=0.000000D+00 E= 2.218347D-01
MO Center= -6.0D-01, 1.7D-01, 8.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.144343 7 C s 101 -10.399124 4 C s
14 -9.309822 1 C s 102 7.813367 4 C px
160 6.774931 6 C px 45 -6.250864 2 C py
72 -5.974165 3 C s 257 5.762837 12 N s
131 -5.508380 5 C px 15 -5.181244 1 C px
Vector 84 Occ=0.000000D+00 E= 2.225731D-01
MO Center= -5.9D-01, -4.1D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -7.306521 12 N s 73 6.906571 3 C px
547 4.648777 23 H s 188 4.405345 7 C s
44 -4.382484 2 C px 315 3.963889 14 N s
102 -3.585904 4 C px 344 3.189153 15 O s
132 2.803879 5 C py 101 -2.607935 4 C s
Vector 85 Occ=0.000000D+00 E= 2.236241D-01
MO Center= 1.8D-01, 1.6D+00, 4.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.011602 7 C s 44 -7.067817 2 C px
101 -6.510062 4 C s 16 -5.832999 1 C py
14 -5.776211 1 C s 217 -5.381182 9 H s
286 4.917771 13 N s 74 -4.674173 3 C py
344 3.981344 15 O s 191 3.917126 7 C pz
Vector 86 Occ=0.000000D+00 E= 2.269016D-01
MO Center= -1.5D-02, -6.4D-02, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.643862 7 C s 101 9.623407 4 C s
14 8.011370 1 C s 16 7.818701 1 C py
74 7.192669 3 C py 75 -6.436305 3 C pz
315 -5.615400 14 N s 131 -5.100232 5 C px
190 4.848858 7 C py 133 -4.334161 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.343582D-01
MO Center= -5.2D-01, -4.1D-01, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.814022 7 C s 75 -6.923275 3 C pz
547 5.405214 23 H s 257 4.733977 12 N s
16 4.532946 1 C py 101 3.954293 4 C s
131 3.864970 5 C px 17 -3.780704 1 C pz
14 3.710886 1 C s 73 3.697038 3 C px
Vector 88 Occ=0.000000D+00 E= 2.389332D-01
MO Center= 1.4D-01, 5.2D-01, -1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.424856 7 C s 14 -9.443527 1 C s
101 -9.276759 4 C s 16 -9.196865 1 C py
227 8.245629 10 H s 15 -7.714757 1 C px
74 -7.152192 3 C py 190 -7.055145 7 C py
189 5.302195 7 C px 191 5.124296 7 C pz
Vector 89 Occ=0.000000D+00 E= 2.437765D-01
MO Center= 3.7D-01, -5.7D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.039132 7 C s 286 12.131649 13 N s
103 9.033716 4 C py 402 -5.738269 17 O s
257 -5.475746 12 N s 132 -5.441187 5 C py
101 5.188820 4 C s 161 4.830579 6 C py
14 4.709186 1 C s 74 4.700829 3 C py
Vector 90 Occ=0.000000D+00 E= 2.445243D-01
MO Center= 8.9D-01, 8.7D-02, -4.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -4.914719 5 C px 237 4.685421 11 H s
373 -4.324211 16 O s 315 -4.313311 14 N s
489 4.255120 20 O s 104 -3.958411 4 C pz
160 3.917312 6 C px 75 3.761328 3 C pz
191 3.722221 7 C pz 188 3.538740 7 C s
Vector 91 Occ=0.000000D+00 E= 2.495502D-01
MO Center= -9.7D-03, -4.0D-01, -2.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.596910 7 C s 45 13.785654 2 C py
286 12.721073 13 N s 315 -10.834550 14 N s
103 9.728912 4 C py 14 7.396585 1 C s
160 6.104687 6 C px 431 -6.078184 18 O s
101 5.890502 4 C s 190 5.876643 7 C py
Vector 92 Occ=0.000000D+00 E= 2.550113D-01
MO Center= 7.9D-01, 1.0D+00, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.406931 7 C s 16 -20.655154 1 C py
101 -13.649172 4 C s 14 -11.506785 1 C s
44 -10.825912 2 C px 315 -10.304767 14 N s
43 10.053050 2 C s 74 -9.411234 3 C py
227 -8.110112 10 H s 257 -8.106597 12 N s
Vector 93 Occ=0.000000D+00 E= 2.562091D-01
MO Center= -2.2D-01, 5.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.414607 7 C s 75 -6.978616 3 C pz
101 6.275440 4 C s 46 5.870910 2 C pz
45 5.792764 2 C py 14 5.410815 1 C s
16 5.131239 1 C py 207 -4.852076 8 H s
103 4.305888 4 C py 191 -4.260718 7 C pz
Vector 94 Occ=0.000000D+00 E= 2.662392D-01
MO Center= 6.5D-02, 6.7D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.155654 14 N s 373 8.072056 16 O s
257 -6.981142 12 N s 259 -6.925638 12 N py
133 4.728444 5 C pz 16 -4.221157 1 C py
162 -4.160212 6 C pz 45 4.041256 2 C py
344 -3.664831 15 O s 286 3.561757 13 N s
Vector 95 Occ=0.000000D+00 E= 2.734954D-01
MO Center= 8.7D-01, 5.8D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -16.871649 14 N s 188 14.055827 7 C s
160 11.020842 6 C px 257 -10.256889 12 N s
43 7.807554 2 C s 286 -7.449838 13 N s
16 -7.262089 1 C py 15 -5.735534 1 C px
489 5.618281 20 O s 101 -5.323371 4 C s
Vector 96 Occ=0.000000D+00 E= 2.792344D-01
MO Center= 1.8D-01, 9.2D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.922501 1 C px 44 8.537241 2 C px
45 6.326449 2 C py 259 -5.736369 12 N py
131 -5.588409 5 C px 160 5.465362 6 C px
102 5.210361 4 C px 317 5.203737 14 N py
460 -4.880761 19 O s 489 4.446150 20 O s
Vector 97 Occ=0.000000D+00 E= 2.833038D-01
MO Center= 6.6D-01, 3.2D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 9.304595 13 N px 402 -7.503534 17 O s
431 6.781505 18 O s 188 -6.048891 7 C s
102 -6.002585 4 C px 17 5.395303 1 C pz
46 -4.500040 2 C pz 73 4.400689 3 C px
460 3.749364 19 O s 131 3.709672 5 C px
Vector 98 Occ=0.000000D+00 E= 2.888594D-01
MO Center= 6.3D-02, -5.8D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.688373 7 C s 16 15.024178 1 C py
74 13.541089 3 C py 101 11.013380 4 C s
103 -7.056239 4 C py 14 6.840606 1 C s
161 -6.075446 6 C py 43 -5.913272 2 C s
286 -5.856628 13 N s 132 5.400237 5 C py
Vector 99 Occ=0.000000D+00 E= 2.934198D-01
MO Center= -5.7D-03, 3.7D-01, 2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.751513 12 N s 315 9.161529 14 N s
188 -7.758979 7 C s 160 -7.703770 6 C px
131 6.169266 5 C px 103 5.978525 4 C py
15 5.858097 1 C px 286 5.435121 13 N s
102 -5.265057 4 C px 162 -4.660455 6 C pz
Vector 100 Occ=0.000000D+00 E= 2.967906D-01
MO Center= -4.3D-01, -1.0D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.418809 7 C s 286 10.788914 13 N s
315 -8.579810 14 N s 160 8.460788 6 C px
14 -8.017691 1 C s 16 -7.913649 1 C py
101 -7.644240 4 C s 103 7.425338 4 C py
102 6.753268 4 C px 43 5.785069 2 C s
Vector 101 Occ=0.000000D+00 E= 2.992619D-01
MO Center= 1.7D-01, 4.1D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.515910 1 C py 315 15.200059 14 N s
161 -14.811567 6 C py 188 -14.534965 7 C s
74 14.232594 3 C py 43 -10.685197 2 C s
101 8.221833 4 C s 160 -7.251400 6 C px
257 7.237387 12 N s 44 7.048510 2 C px
Vector 102 Occ=0.000000D+00 E= 3.015360D-01
MO Center= 3.1D-01, 4.3D-01, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.499512 7 C s 17 -11.134654 1 C pz
286 -9.987112 13 N s 103 -8.547716 4 C py
46 7.220087 2 C pz 132 7.102876 5 C py
14 6.581876 1 C s 162 6.531196 6 C pz
257 6.495841 12 N s 431 6.297393 18 O s
Vector 103 Occ=0.000000D+00 E= 3.065011D-01
MO Center= -3.7D-02, 7.4D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 46.948983 7 C s 14 -22.935967 1 C s
44 -22.634489 2 C px 101 -21.426127 4 C s
16 -18.506560 1 C py 257 -14.358809 12 N s
286 13.202971 13 N s 190 -12.599487 7 C py
74 -10.911247 3 C py 72 -9.511554 3 C s
Vector 104 Occ=0.000000D+00 E= 3.108039D-01
MO Center= -3.8D-01, 8.0D-01, -7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -30.999696 12 N s 188 -23.992380 7 C s
44 -23.117067 2 C px 160 -20.054837 6 C px
45 19.782741 2 C py 15 15.434523 1 C px
315 14.822878 14 N s 101 12.846975 4 C s
14 10.687796 1 C s 102 -10.367907 4 C px
Vector 105 Occ=0.000000D+00 E= 3.214877D-01
MO Center= 3.7D-01, 6.7D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.511975 7 C s 161 17.200823 6 C py
103 17.132493 4 C py 315 -14.809917 14 N s
132 -12.066803 5 C py 317 -11.713678 14 N py
460 11.466912 19 O s 286 11.099578 13 N s
45 10.413360 2 C py 101 9.807559 4 C s
Vector 106 Occ=0.000000D+00 E= 3.245656D-01
MO Center= 2.8D-01, -4.3D-01, 5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.298713 7 C s 16 12.338065 1 C py
287 11.289372 13 N px 402 -10.645108 17 O s
286 9.866644 13 N s 102 -9.069650 4 C px
317 8.270121 14 N py 132 8.231913 5 C py
489 7.573265 20 O s 103 7.234685 4 C py
Vector 107 Occ=0.000000D+00 E= 3.272859D-01
MO Center= -4.0D-01, -7.7D-02, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.148742 7 C s 101 -14.211677 4 C s
16 -12.152974 1 C py 15 -11.709216 1 C px
14 -10.853420 1 C s 74 -10.636068 3 C py
344 -8.447486 15 O s 45 -8.432833 2 C py
257 8.388916 12 N s 190 -8.314578 7 C py
Vector 108 Occ=0.000000D+00 E= 3.338288D-01
MO Center= 7.2D-01, -6.9D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.990608 7 C s 16 -22.245141 1 C py
101 -19.118909 4 C s 286 -18.498662 13 N s
103 -18.077517 4 C py 14 -15.927993 1 C s
45 -13.387982 2 C py 190 -10.161908 7 C py
315 8.476859 14 N s 44 -7.893339 2 C px
Vector 109 Occ=0.000000D+00 E= 3.376377D-01
MO Center= -3.6D-01, 5.8D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.383749 7 C s 45 7.942758 2 C py
257 -6.140557 12 N s 15 -5.782734 1 C px
16 5.392631 1 C py 287 5.314952 13 N px
259 -5.293235 12 N py 286 5.118895 13 N s
17 -5.030844 1 C pz 373 4.666840 16 O s
Vector 110 Occ=0.000000D+00 E= 3.428594D-01
MO Center= 4.0D-01, 4.0D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -14.753201 12 N s 16 -9.519307 1 C py
188 8.458079 7 C s 44 -8.189552 2 C px
43 7.301360 2 C s 161 6.233677 6 C py
315 -5.373487 14 N s 159 4.526431 6 C s
162 4.098269 6 C pz 132 -4.010641 5 C py
Vector 111 Occ=0.000000D+00 E= 3.455362D-01
MO Center= -1.5D-01, 3.4D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.059863 12 N s 315 10.479526 14 N s
286 5.259769 13 N s 43 -4.877643 2 C s
44 4.697026 2 C px 188 -4.296034 7 C s
162 4.131174 6 C pz 159 -3.985154 6 C s
103 3.900669 4 C py 344 -3.744222 15 O s
Vector 112 Occ=0.000000D+00 E= 3.494259D-01
MO Center= 6.1D-02, 2.4D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.320579 12 N s 286 8.513542 13 N s
17 5.649337 1 C pz 315 5.073817 14 N s
46 -4.788506 2 C pz 44 4.315727 2 C px
39 -3.855794 2 C s 162 -3.808698 6 C pz
97 -3.168123 4 C s 43 -2.869462 2 C s
Vector 113 Occ=0.000000D+00 E= 3.583858D-01
MO Center= -2.1D-01, -6.2D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.756385 7 C s 44 9.856400 2 C px
160 5.403501 6 C px 286 5.281136 13 N s
257 5.253758 12 N s 74 4.982980 3 C py
15 -4.347671 1 C px 16 4.303530 1 C py
14 3.885549 1 C s 101 3.862341 4 C s
Vector 114 Occ=0.000000D+00 E= 3.644337D-01
MO Center= 6.4D-01, 3.5D-01, 7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.514540 7 C s 16 13.343783 1 C py
101 10.103188 4 C s 14 7.604977 1 C s
45 6.571318 2 C py 43 -6.140526 2 C s
102 -6.054450 4 C px 15 5.304897 1 C px
160 -4.590275 6 C px 103 4.220038 4 C py
Vector 115 Occ=0.000000D+00 E= 3.686637D-01
MO Center= -2.2D-02, -3.6D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.519462 7 C s 44 8.772804 2 C px
257 6.692721 12 N s 286 5.210209 13 N s
315 -4.939764 14 N s 14 4.014497 1 C s
160 3.505523 6 C px 258 -3.303526 12 N px
45 3.098029 2 C py 259 -3.027272 12 N py
Vector 116 Occ=0.000000D+00 E= 3.762255D-01
MO Center= -1.0D-02, -6.8D-01, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -8.508863 13 N s 17 5.599761 1 C pz
46 -5.495761 2 C pz 160 4.921412 6 C px
257 -4.859715 12 N s 188 -4.549707 7 C s
131 -4.409557 5 C px 101 3.928721 4 C s
162 -3.910010 6 C pz 104 3.856813 4 C pz
Vector 117 Occ=0.000000D+00 E= 3.796949D-01
MO Center= -3.3D-01, 2.1D-01, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.998259 7 C s 44 7.362044 2 C px
286 5.699124 13 N s 16 4.777747 1 C py
75 -4.752290 3 C pz 103 4.489608 4 C py
74 4.362877 3 C py 132 -4.223226 5 C py
315 4.106567 14 N s 257 4.080782 12 N s
Vector 118 Occ=0.000000D+00 E= 3.851584D-01
MO Center= 3.6D-01, 2.0D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.310528 7 C s 101 14.335254 4 C s
14 13.018037 1 C s 16 11.955027 1 C py
315 -9.725642 14 N s 45 9.626112 2 C py
15 8.657032 1 C px 190 6.934438 7 C py
102 -6.808572 4 C px 286 -6.358321 13 N s
Vector 119 Occ=0.000000D+00 E= 3.900126D-01
MO Center= 1.9D-01, -4.7D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -36.979666 7 C s 101 19.349999 4 C s
14 17.770789 1 C s 16 15.736143 1 C py
74 12.310278 3 C py 72 9.376663 3 C s
190 9.102634 7 C py 45 8.650305 2 C py
257 -8.307004 12 N s 44 6.835409 2 C px
Vector 120 Occ=0.000000D+00 E= 3.938730D-01
MO Center= -1.7D-01, 2.7D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.330260 7 C s 257 10.491281 12 N s
101 -8.676797 4 C s 132 -8.467817 5 C py
103 7.372812 4 C py 14 -7.090258 1 C s
161 6.878872 6 C py 16 -6.499758 1 C py
45 -6.247606 2 C py 286 5.635896 13 N s
Vector 121 Occ=0.000000D+00 E= 4.035270D-01
MO Center= -2.2D-01, -1.8D-01, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 12.338418 3 C py 15 11.971832 1 C px
103 -10.600772 4 C py 160 -10.233609 6 C px
16 8.712366 1 C py 45 -8.682754 2 C py
259 8.539689 12 N py 161 -8.493641 6 C py
131 7.495967 5 C px 44 -7.490974 2 C px
Vector 122 Occ=0.000000D+00 E= 4.086200D-01
MO Center= -9.5D-02, -3.1D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.253675 7 C s 14 10.344949 1 C s
103 10.318300 4 C py 101 10.181763 4 C s
132 -9.683983 5 C py 45 9.174857 2 C py
161 9.004132 6 C py 315 -6.653004 14 N s
72 6.349790 3 C s 75 6.298274 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.135122D-01
MO Center= -6.6D-01, 8.6D-02, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -9.840405 12 N py 257 9.280854 12 N s
72 -7.612274 3 C s 547 6.779721 23 H s
44 6.674713 2 C px 344 -6.476363 15 O s
102 6.474326 4 C px 317 -6.323874 14 N py
103 5.932583 4 C py 287 -5.592080 13 N px
Vector 124 Occ=0.000000D+00 E= 4.153157D-01
MO Center= -1.0D+00, -3.4D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.079402 7 C s 15 -7.556470 1 C px
101 -7.463703 4 C s 16 -6.911409 1 C py
287 6.165629 13 N px 46 -6.069690 2 C pz
43 5.777745 2 C s 45 -5.378286 2 C py
14 -5.148743 1 C s 75 5.106473 3 C pz
Vector 125 Occ=0.000000D+00 E= 4.209999D-01
MO Center= 8.4D-02, -1.6D-01, -8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.701768 7 C s 16 -8.481790 1 C py
102 8.304971 4 C px 131 -8.126155 5 C px
101 -7.464040 4 C s 74 -6.817166 3 C py
14 -6.225031 1 C s 15 -5.800735 1 C px
287 -5.320987 13 N px 160 4.934628 6 C px
Vector 126 Occ=0.000000D+00 E= 4.223006D-01
MO Center= 9.5D-02, 1.1D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.837002 12 N s 287 -5.694840 13 N px
75 5.329859 3 C pz 102 4.807607 4 C px
131 -4.538407 5 C px 72 -4.387136 3 C s
74 -4.341940 3 C py 317 4.251588 14 N py
14 -4.214775 1 C s 10 4.031319 1 C s
Vector 127 Occ=0.000000D+00 E= 4.305633D-01
MO Center= 6.2D-01, 4.6D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -33.787199 7 C s 45 15.172971 2 C py
14 14.591023 1 C s 101 13.514498 4 C s
16 13.191869 1 C py 102 -10.286988 4 C px
160 -9.380540 6 C px 103 8.226301 4 C py
15 6.387186 1 C px 131 6.009443 5 C px
Vector 128 Occ=0.000000D+00 E= 4.337019D-01
MO Center= 2.8D-01, -9.9D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -13.230355 1 C py 44 -9.069125 2 C px
104 8.050476 4 C pz 131 6.970450 5 C px
15 6.628412 1 C px 160 -6.411668 6 C px
289 -5.727076 13 N pz 101 -5.161891 4 C s
188 4.673931 7 C s 189 -4.517639 7 C px
Vector 129 Occ=0.000000D+00 E= 4.357014D-01
MO Center= -2.7D-01, -7.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.835119 7 C s 16 -10.960818 1 C py
287 -10.369232 13 N px 431 -7.378644 18 O s
102 7.024202 4 C px 43 5.311378 2 C s
101 -5.225395 4 C s 104 -5.225285 4 C pz
315 -5.198244 14 N s 73 -5.010433 3 C px
Vector 130 Occ=0.000000D+00 E= 4.403076D-01
MO Center= -6.6D-01, -7.0D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -13.333036 2 C px 160 -10.134291 6 C px
16 -9.801607 1 C py 131 9.452385 5 C px
188 9.102447 7 C s 15 7.339275 1 C px
258 6.906691 12 N px 101 -6.561459 4 C s
132 6.398530 5 C py 317 5.859975 14 N py
Vector 131 Occ=0.000000D+00 E= 4.432821D-01
MO Center= 6.8D-01, 4.7D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.745872 1 C py 188 -14.426369 7 C s
161 -9.951476 6 C py 101 9.246346 4 C s
102 -7.656065 4 C px 43 -7.089873 2 C s
132 6.134771 5 C py 14 5.456430 1 C s
315 5.402139 14 N s 287 5.354662 13 N px
Vector 132 Occ=0.000000D+00 E= 4.480334D-01
MO Center= 3.4D-01, 6.1D-01, -4.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.510116 1 C py 15 10.449723 1 C px
160 -8.860922 6 C px 161 -8.331587 6 C py
44 -6.532446 2 C px 132 6.398922 5 C py
102 -5.370682 4 C px 101 5.339948 4 C s
43 -4.777694 2 C s 287 4.746568 13 N px
Vector 133 Occ=0.000000D+00 E= 4.525090D-01
MO Center= -1.3D-01, -6.4D-01, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.634389 7 C s 101 14.420504 4 C s
16 14.250731 1 C py 15 13.017165 1 C px
14 11.607254 1 C s 45 10.087398 2 C py
131 -9.972732 5 C px 317 -8.793297 14 N py
43 -8.524092 2 C s 103 8.056532 4 C py
Vector 134 Occ=0.000000D+00 E= 4.563510D-01
MO Center= -4.5D-01, 3.0D-01, -4.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.569509 7 C s 15 -13.342352 1 C px
160 9.471354 6 C px 45 8.813219 2 C py
44 8.752807 2 C px 259 -8.432856 12 N py
258 -6.602721 12 N px 344 -6.545661 15 O s
317 6.093357 14 N py 162 -5.349634 6 C pz
Vector 135 Occ=0.000000D+00 E= 4.581209D-01
MO Center= -4.8D-01, 1.3D-02, -7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.647686 7 C s 16 12.157450 1 C py
74 10.331307 3 C py 101 9.932585 4 C s
14 7.603317 1 C s 44 7.354222 2 C px
72 5.268116 3 C s 43 -4.782854 2 C s
73 -4.753351 3 C px 288 -4.724758 13 N py
Vector 136 Occ=0.000000D+00 E= 4.648389D-01
MO Center= -7.0D-01, 9.0D-02, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.537933 7 C s 16 13.953276 1 C py
44 13.614171 2 C px 101 12.877525 4 C s
73 -11.931808 3 C px 132 11.600649 5 C py
14 11.213438 1 C s 161 -10.254780 6 C py
74 9.629200 3 C py 258 -7.874162 12 N px
Vector 137 Occ=0.000000D+00 E= 4.680315D-01
MO Center= 5.9D-01, 2.5D-01, 5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.733916 6 C px 188 11.690156 7 C s
15 -11.048077 1 C px 132 -10.933691 5 C py
74 -10.283510 3 C py 103 10.099284 4 C py
16 -9.147637 1 C py 102 8.665567 4 C px
161 7.959263 6 C py 43 6.511667 2 C s
Vector 138 Occ=0.000000D+00 E= 4.720165D-01
MO Center= -2.5D-01, 5.5D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.458311 2 C py 74 -8.244685 3 C py
16 -7.419240 1 C py 316 6.100701 14 N px
103 5.963348 4 C py 17 5.944410 1 C pz
227 -5.895595 10 H s 46 -5.631708 2 C pz
161 4.921991 6 C py 162 -4.895751 6 C pz
Vector 139 Occ=0.000000D+00 E= 4.743242D-01
MO Center= -7.2D-01, 1.3D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.167557 7 C s 101 -14.761017 4 C s
16 -14.596001 1 C py 14 -10.989636 1 C s
45 -9.444617 2 C py 103 -7.624489 4 C py
286 7.384112 13 N s 131 7.043478 5 C px
259 6.576247 12 N py 190 -5.815269 7 C py
Vector 140 Occ=0.000000D+00 E= 4.794880D-01
MO Center= 4.7D-01, 6.6D-01, -3.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 15.468091 14 N py 161 -14.212679 6 C py
188 13.938984 7 C s 132 11.785286 5 C py
15 -10.271595 1 C px 489 9.284077 20 O s
103 -8.603374 4 C py 460 -6.321126 19 O s
14 -5.941395 1 C s 257 -5.506616 12 N s
Vector 141 Occ=0.000000D+00 E= 4.879185D-01
MO Center= -7.7D-01, -1.7D+00, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.400635 4 C py 288 -8.534039 13 N py
188 -8.517153 7 C s 16 7.855187 1 C py
101 7.626463 4 C s 431 -6.434438 18 O s
132 -5.560610 5 C py 45 5.490628 2 C py
74 -5.470261 3 C py 259 -5.317254 12 N py
Vector 142 Occ=0.000000D+00 E= 4.966969D-01
MO Center= 9.1D-01, 3.4D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.963555 14 N s 103 7.549692 4 C py
155 7.228900 6 C s 316 6.380247 14 N px
489 -6.315339 20 O s 259 -5.691976 12 N py
189 5.605527 7 C px 227 5.589567 10 H s
102 5.565758 4 C px 132 -5.491617 5 C py
Vector 143 Occ=0.000000D+00 E= 4.974731D-01
MO Center= 5.4D-02, -4.7D-01, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -9.980777 4 C py 131 8.918579 5 C px
102 -8.866115 4 C px 160 -7.295474 6 C px
75 -7.035928 3 C pz 188 -6.984438 7 C s
288 6.887746 13 N py 97 -6.660112 4 C s
132 6.532239 5 C py 161 -6.419598 6 C py
Vector 144 Occ=0.000000D+00 E= 5.011842D-01
MO Center= -3.5D-01, -3.4D-02, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 16.164541 2 C py 74 -14.043089 3 C py
44 -13.943861 2 C px 287 11.929388 13 N px
188 -11.389507 7 C s 102 -10.020107 4 C px
160 -9.749481 6 C px 15 9.521720 1 C px
103 9.187214 4 C py 73 9.120077 3 C px
center of mass
--------------
x = 0.00184033 y = -0.05409002 z = 0.04480909
moments of inertia (a.u.)
------------------
3809.962192622297 -130.812946470360 -709.706413462638
-130.812946470360 3562.025115157785 162.459227634069
-709.706413462638 162.459227634069 6728.334763244575
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.041260 0.079138 0.079138 -0.199536
1 0 1 0 0.972524 0.701507 0.701507 -0.430490
1 0 0 1 -0.407567 -1.922124 -1.922124 3.436681
2 2 0 0 -108.075005 -876.058736 -876.058736 1644.042467
2 1 1 0 -1.144687 -36.761690 -36.761690 72.378692
2 1 0 1 -6.574336 -184.225109 -184.225109 361.875882
2 0 2 0 -104.083560 -954.764563 -954.764563 1805.445566
2 0 1 1 -0.949654 43.584945 43.584945 -88.119544
2 0 0 2 -72.224814 -123.116163 -123.116163 174.007511
Line search:
step= 1.00 grad=-1.9D-03 hess= 4.1D-04 energy= -960.250341 mode=downhill
new step= 2.35 predicted energy= -960.251076
--------
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 C 6.0000 0.18508207 1.36209513 -0.07665478
2 C 6.0000 -1.00569410 0.69026928 -0.24639762
3 C 6.0000 -1.19371359 -0.80360215 -0.29609018
4 C 6.0000 0.05474818 -1.46842362 0.17359257
5 C 6.0000 1.20769484 -0.82454562 0.41508022
6 C 6.0000 1.31282548 0.57660882 0.26928009
7 C 6.0000 0.32225677 2.82945657 -0.34707496
8 H 1.0000 1.18433361 2.98310246 -0.99249722
9 H 1.0000 0.56083612 3.36298137 0.57162530
10 H 1.0000 -0.57182197 3.25023074 -0.77632773
11 H 1.0000 2.06858531 -1.38550204 0.73699889
12 N 7.0000 -2.25103367 1.37488150 -0.30102981
13 N 7.0000 -0.01776679 -2.87704818 0.43306606
14 N 7.0000 2.59751564 1.11323305 0.52770286
15 O 8.0000 -3.23190313 0.68727200 -0.59777489
16 O 8.0000 -2.34947934 2.56840419 -0.02554466
17 O 8.0000 1.00651608 -3.49452785 0.68153597
18 O 8.0000 -1.11289330 -3.41506013 0.40949581
19 O 8.0000 2.76643094 2.33313584 0.52517685
20 O 8.0000 3.52121221 0.33318070 0.76309854
21 O 8.0000 -1.48882875 -1.28528391 -1.61241389
22 H 1.0000 -1.67563389 -0.54363664 -2.19188818
23 H 1.0000 -2.03157642 -1.08134518 0.35149756
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1273.9163565580
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0441528845 -0.2807897399 5.3225725474
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.35609E-07
Largest S eigenvalue : 6.08915E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.36D-07 6.34D-07 9.48D-07 1.08D-06 2.40D-06 6.09D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 45522.7
Time prior to 1st pass: 45522.7
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685049
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2458438289 -2.23D+03 8.34D-04 3.28D-02 45867.2
d= 0,ls=0.0,diis 2 -960.2509401041 -5.10D-03 9.07D-05 5.80D-04 46209.0
d= 0,ls=0.0,diis 3 -960.2510010246 -6.09D-05 4.14D-05 5.03D-04 46550.4
d= 0,ls=0.0,diis 4 -960.2510341133 -3.31D-05 1.99D-05 2.06D-04 46893.7
d= 0,ls=0.0,diis 5 -960.2510522751 -1.82D-05 6.81D-06 2.50D-05 47235.0
d= 0,ls=0.0,diis 6 -960.2510547522 -2.48D-06 2.52D-06 1.78D-06 47578.1
d= 0,ls=0.0,diis 7 -960.2510549378 -1.86D-07 1.07D-06 4.17D-07 47919.9
Total DFT energy = -960.251054937815
One electron energy = -3862.151831687814
Coulomb energy = 1748.234420106478
Exchange-Corr. energy = -120.249999914485
Nuclear repulsion energy = 1273.916356558006
Numeric. integr. density = 125.999934296382
Total iterative time = 2397.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011357D+01
MO Center= 3.2D-01, 2.8D+00, -3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565122 7 C s 176 0.454868 7 C s
Vector 18 Occ=2.000000D+00 E=-1.148686D+00
MO Center= -4.5D-02, -3.1D+00, 4.9D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.392172 13 N s 423 -0.266160 18 O s
394 -0.260920 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141687D+00
MO Center= -2.5D+00, 1.5D+00, -3.0D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.392143 12 N s 365 0.263435 16 O s
336 0.260302 15 O s 369 0.156092 16 O s
Vector 20 Occ=2.000000D+00 E=-1.138817D+00
MO Center= 2.8D+00, 1.2D+00, 5.8D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391460 14 N s 452 -0.262717 19 O s
481 -0.260531 20 O s 456 -0.151158 19 O s
Vector 21 Occ=2.000000D+00 E=-9.646577D-01
MO Center= -2.4D-01, -2.8D+00, 3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.338674 17 O s 423 0.330257 18 O s
398 -0.240823 17 O s 427 0.233567 18 O s
279 -0.198229 13 N px
Vector 22 Occ=2.000000D+00 E=-9.609395D-01
MO Center= -2.2D+00, 9.0D-01, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.327920 16 O s 336 0.316059 15 O s
369 -0.238265 16 O s 340 0.228714 15 O s
251 -0.168458 12 N py
Vector 23 Occ=2.000000D+00 E=-9.550963D-01
MO Center= 2.9D+00, 1.2D+00, 6.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.355253 19 O s 481 -0.353396 20 O s
456 0.261476 19 O s 485 -0.258305 20 O s
309 0.195215 14 N py
Vector 24 Occ=2.000000D+00 E=-9.427562D-01
MO Center= -1.5D+00, -8.3D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.463354 21 O s 514 -0.321442 21 O s
64 -0.160365 3 C s 506 0.157830 21 O s
Vector 25 Occ=2.000000D+00 E=-8.124879D-01
MO Center= 3.2D-01, 2.4D-01, 4.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.241973 6 C s 6 0.220212 1 C s
35 0.190614 2 C s 122 0.183904 5 C s
93 0.176851 4 C s
Vector 26 Occ=2.000000D+00 E=-7.516148D-01
MO Center= -2.5D-01, -5.1D-01, 8.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.274710 4 C s 35 -0.193171 2 C s
6 -0.174411 1 C s 122 0.165561 5 C s
Vector 27 Occ=2.000000D+00 E=-7.376557D-01
MO Center= 3.9D-01, 3.6D-01, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.249223 6 C s 35 0.194612 2 C s
Vector 28 Occ=2.000000D+00 E=-6.694758D-01
MO Center= 1.1D-01, 1.6D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295067 7 C s 6 -0.215968 1 C s
Vector 29 Occ=2.000000D+00 E=-6.317015D-01
MO Center= 4.5D-01, -4.9D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207033 13 N s 122 0.180857 5 C s
307 -0.174260 14 N s 188 -0.166003 7 C s
Vector 30 Occ=2.000000D+00 E=-6.114804D-01
MO Center= -4.5D-01, -4.4D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.322865 3 C s 122 0.249240 5 C s
Vector 31 Occ=2.000000D+00 E=-5.758239D-01
MO Center= 1.1D-01, 9.0D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.278342 7 C s 6 -0.217326 1 C s
Vector 32 Occ=2.000000D+00 E=-4.988380D-01
MO Center= 5.7D-02, 9.6D-01, 1.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.210662 14 N s 249 -0.205209 12 N s
340 0.172916 15 O s 485 -0.170645 20 O s
151 -0.170324 6 C s 481 -0.169297 20 O s
336 0.167677 15 O s 369 0.157082 16 O s
35 0.152213 2 C s 456 -0.150431 19 O s
Vector 33 Occ=2.000000D+00 E=-4.884239D-01
MO Center= -1.4D-01, -3.2D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.194786 13 N s 369 -0.170175 16 O s
93 0.164672 4 C s 398 0.163453 17 O s
365 -0.158683 16 O s 427 0.157618 18 O s
423 0.156641 18 O s 394 0.155388 17 O s
249 0.152303 12 N s 456 -0.151959 19 O s
Vector 34 Occ=2.000000D+00 E=-4.657676D-01
MO Center= 2.0D-01, -1.3D+00, 3.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.222349 7 C s 427 -0.176499 18 O s
398 -0.173637 17 O s 394 -0.164649 17 O s
280 -0.162111 13 N py 423 -0.159869 18 O s
16 0.158873 1 C py
Vector 35 Occ=2.000000D+00 E=-4.515825D-01
MO Center= -5.8D-01, -5.1D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.147761 13 N pz 513 -0.138625 21 O pz
Vector 36 Occ=2.000000D+00 E=-4.401113D-01
MO Center= -3.0D-01, 7.7D-01, -4.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.308470 7 C s 252 0.215030 12 N pz
16 0.185594 1 C py 310 0.167525 14 N pz
101 0.154258 4 C s
Vector 37 Occ=2.000000D+00 E=-4.369619D-01
MO Center= -1.6D-01, -6.4D-01, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.208130 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.317426D-01
MO Center= 1.5D+00, 1.5D-01, 3.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.249485 14 N pz 314 -0.158573 14 N pz
306 -0.158082 14 N pz 281 0.150059 13 N pz
Vector 39 Occ=2.000000D+00 E=-4.295430D-01
MO Center= -2.8D-01, 6.4D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.153957 12 N pz
Vector 40 Occ=2.000000D+00 E=-4.243065D-01
MO Center= 7.7D-01, -9.7D-01, 3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.194969 17 O s 394 -0.171127 17 O s
Vector 41 Occ=2.000000D+00 E=-4.194187D-01
MO Center= -7.8D-01, -4.9D-01, 4.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.270430 7 C s 340 0.191857 15 O s
16 0.165152 1 C py 336 0.164128 15 O s
250 0.156889 12 N px
Vector 42 Occ=2.000000D+00 E=-4.070711D-01
MO Center= 6.7D-01, -7.8D-01, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.160317 13 N px 427 -0.157386 18 O s
Vector 43 Occ=2.000000D+00 E=-3.978798D-01
MO Center= -1.1D+00, 5.4D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.183357 12 N py 369 0.166756 16 O s
367 0.155138 16 O py
Vector 44 Occ=2.000000D+00 E=-3.821649D-01
MO Center= 9.3D-01, 3.6D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.148577 5 C py
Vector 45 Occ=2.000000D+00 E=-3.673433D-01
MO Center= -9.5D-01, -3.1D-01, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.195790 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.326935D-01
MO Center= 2.6D-01, 1.8D+00, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.184298 9 H s 183 0.176030 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.245424D-01
MO Center= 4.5D-02, 5.8D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.170119 7 C pz 65 0.152050 3 C px
Vector 48 Occ=2.000000D+00 E=-3.146440D-01
MO Center= -1.4D-02, 1.2D+00, -5.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.199003 7 C px 205 -0.168893 8 H s
512 0.163363 21 O py
Vector 49 Occ=2.000000D+00 E=-2.936887D-01
MO Center= 3.3D-01, 1.2D+00, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.163070 10 H s 153 0.153612 6 C py
Vector 50 Occ=2.000000D+00 E=-2.595374D-01
MO Center= -9.9D-01, -3.4D-01, -8.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.253474 21 O py 516 0.218274 21 O py
508 0.173926 21 O py 514 -0.167881 21 O s
66 -0.157654 3 C py
Vector 51 Occ=2.000000D+00 E=-2.507814D-01
MO Center= 6.5D-01, 1.9D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.191848 6 C pz 125 -0.191661 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.186473D-01
MO Center= 2.2D-01, -3.1D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.172798 18 O py 396 -0.171979 17 O py
366 -0.164597 16 O px 453 0.162563 19 O px
257 0.160450 12 N s 429 -0.154784 18 O py
400 -0.154099 17 O py 370 -0.153527 16 O px
457 0.151903 19 O px
Vector 53 Occ=2.000000D+00 E=-2.112651D-01
MO Center= -1.8D+00, -4.2D-02, -2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.235001 12 N s 368 0.206241 16 O pz
339 -0.202350 15 O pz 372 0.193997 16 O pz
343 -0.187133 15 O pz 44 -0.177753 2 C px
45 0.162736 2 C py 188 -0.150963 7 C s
Vector 54 Occ=2.000000D+00 E=-2.096466D-01
MO Center= -2.2D-01, -5.9D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 0.184803 13 N s 425 -0.177058 18 O py
368 -0.164224 16 O pz 396 -0.161407 17 O py
429 -0.160438 18 O py 339 0.153993 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.067212D-01
MO Center= -2.2D-01, -2.7D+00, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.292411 18 O pz 430 0.264395 18 O pz
397 -0.257130 17 O pz 401 -0.236238 17 O pz
422 0.196277 18 O pz 393 -0.172309 17 O pz
188 -0.161856 7 C s
Vector 56 Occ=2.000000D+00 E=-2.046414D-01
MO Center= 2.6D+00, 1.3D+00, 5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.299431 20 O pz 488 0.273703 20 O pz
455 -0.258674 19 O pz 459 -0.237978 19 O pz
480 0.201546 20 O pz 451 -0.173663 19 O pz
315 0.151582 14 N s
Vector 57 Occ=2.000000D+00 E=-2.007608D-01
MO Center= 2.1D-01, 1.0D+00, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.181538 20 O px 486 0.165395 20 O px
337 0.151849 15 O px 160 -0.151650 6 C px
338 -0.151119 15 O py
Vector 58 Occ=2.000000D+00 E=-1.898928D-01
MO Center= -6.1D-01, -1.3D+00, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.202664 18 O py 429 -0.194622 18 O py
132 -0.156807 5 C py
Vector 59 Occ=2.000000D+00 E=-1.857240D-01
MO Center= -9.1D-02, -7.4D-02, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.194795 16 O px 370 0.189518 16 O px
396 -0.166033 17 O py 400 -0.160220 17 O py
453 -0.154006 19 O px
Vector 60 Occ=2.000000D+00 E=-1.824844D-01
MO Center= -1.2D+00, -4.4D-01, -6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.281406 21 O px 515 -0.270094 21 O px
507 -0.190698 21 O px 68 0.185983 3 C s
Vector 61 Occ=2.000000D+00 E=-1.789810D-01
MO Center= -1.1D-01, -1.4D-01, 9.0D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.146913 19 O px 457 -0.145572 19 O px
132 -0.137976 5 C py 161 0.136136 6 C py
38 -0.132826 2 C pz 511 0.132562 21 O px
Vector 62 Occ=2.000000D+00 E=-1.755385D-01
MO Center= 8.3D-01, 8.7D-01, 1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.207880 19 O px 457 0.203701 19 O px
483 -0.196535 20 O py 487 -0.176367 20 O py
Vector 63 Occ=2.000000D+00 E=-1.105199D-01
MO Center= 1.6D-01, 8.7D-02, 6.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.217945 6 C pz 158 0.215167 6 C pz
42 -0.204659 2 C pz 38 -0.194198 2 C pz
96 -0.172270 4 C pz 100 -0.167341 4 C pz
Vector 64 Occ=0.000000D+00 E= 2.105223D-02
MO Center= -6.9D-01, -1.1D-01, 5.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.226910 1 C pz 256 -0.224210 12 N pz
252 -0.195667 12 N pz 227 -0.195375 10 H s
9 0.190002 1 C pz 285 0.186130 13 N pz
129 -0.169323 5 C pz 343 0.168404 15 O pz
281 0.165455 13 N pz 372 0.161979 16 O pz
Vector 65 Occ=0.000000D+00 E= 3.257077D-02
MO Center= 1.2D+00, -2.0D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.751096 7 C s 16 -0.479277 1 C py
101 -0.309090 4 C s 74 -0.283377 3 C py
314 0.281099 14 N pz 547 -0.257880 23 H s
14 -0.248328 1 C s 310 0.245064 14 N pz
43 0.227043 2 C s 191 0.214551 7 C pz
Vector 66 Occ=0.000000D+00 E= 8.411582D-02
MO Center= -3.9D-01, 2.6D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.500356 2 C px 188 1.430579 7 C s
257 -1.225061 12 N s 227 -1.172334 10 H s
537 -1.036032 22 H s 75 -0.853274 3 C pz
15 0.819568 1 C px 344 0.802277 15 O s
259 0.727698 12 N py 160 -0.659067 6 C px
Vector 67 Occ=0.000000D+00 E= 9.629366D-02
MO Center= 4.5D-01, 2.4D+00, -8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.325961 7 C s 44 -3.136389 2 C px
101 -3.040310 4 C s 14 -2.818268 1 C s
45 -2.784726 2 C py 16 -2.466631 1 C py
43 2.361835 2 C s 207 -2.174970 8 H s
74 -1.840920 3 C py 227 -1.522096 10 H s
Vector 68 Occ=0.000000D+00 E= 1.130213D-01
MO Center= -3.9D-01, 1.6D+00, -9.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.248748 7 C s 101 -8.151666 4 C s
14 -7.097742 1 C s 16 -5.762475 1 C py
72 -4.241128 3 C s 74 -4.065971 3 C py
102 3.873696 4 C px 190 -3.537121 7 C py
45 -3.416060 2 C py 217 -2.939517 9 H s
Vector 69 Occ=0.000000D+00 E= 1.158761D-01
MO Center= 6.5D-02, 1.9D-01, 1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 3.273366 23 H s 237 3.220361 11 H s
75 -2.549594 3 C pz 315 -2.343527 14 N s
131 -2.250348 5 C px 217 2.132268 9 H s
160 1.806988 6 C px 227 -1.791325 10 H s
73 1.643159 3 C px 207 -1.614550 8 H s
Vector 70 Occ=0.000000D+00 E= 1.256849D-01
MO Center= 7.1D-01, 5.0D-01, -3.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -4.631109 11 H s 547 3.248826 23 H s
207 -3.106673 8 H s 131 3.097218 5 C px
227 2.894671 10 H s 132 -2.507881 5 C py
73 2.499213 3 C px 286 2.080456 13 N s
315 1.970270 14 N s 103 1.756224 4 C py
Vector 71 Occ=0.000000D+00 E= 1.344696D-01
MO Center= -9.9D-01, 1.2D+00, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 3.879479 10 H s 217 -3.835539 9 H s
547 3.648319 23 H s 75 -3.067408 3 C pz
537 -2.083342 22 H s 104 1.837059 4 C pz
16 1.836280 1 C py 191 1.817292 7 C pz
73 1.803489 3 C px 74 1.742044 3 C py
Vector 72 Occ=0.000000D+00 E= 1.389733D-01
MO Center= 4.8D-01, 1.3D+00, -4.8D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.728812 10 H s 237 5.235436 11 H s
189 3.982637 7 C px 207 -3.889853 8 H s
131 -3.642079 5 C px 73 -3.150035 3 C px
547 -3.023623 23 H s 132 2.767052 5 C py
16 2.740902 1 C py 44 2.539942 2 C px
Vector 73 Occ=0.000000D+00 E= 1.440555D-01
MO Center= 5.5D-02, 5.8D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.056625 9 H s 207 3.039141 8 H s
191 2.005298 7 C pz 188 -1.967618 7 C s
315 1.841129 14 N s 17 -1.676208 1 C pz
227 1.564891 10 H s 257 1.471146 12 N s
43 -1.282404 2 C s 547 1.148915 23 H s
Vector 74 Occ=0.000000D+00 E= 1.529762D-01
MO Center= -4.3D-01, 9.6D-01, -6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.094041 7 C s 257 -8.773826 12 N s
44 -8.394017 2 C px 16 -5.566798 1 C py
315 -5.446630 14 N s 43 4.916014 2 C s
14 -4.834861 1 C s 101 -4.360149 4 C s
190 -4.036076 7 C py 74 -2.820680 3 C py
Vector 75 Occ=0.000000D+00 E= 1.692103D-01
MO Center= 2.4D-01, -1.4D+00, 3.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.984554 13 N s 103 9.438253 4 C py
188 -5.227421 7 C s 45 4.374908 2 C py
237 3.317493 11 H s 315 3.315592 14 N s
161 2.922952 6 C py 43 -2.392744 2 C s
489 -2.390773 20 O s 72 -2.254940 3 C s
Vector 76 Occ=0.000000D+00 E= 1.782345D-01
MO Center= 5.9D-01, 7.5D-01, -5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.712834 6 C px 44 9.099361 2 C px
257 8.732100 12 N s 315 -8.714748 14 N s
227 5.448472 10 H s 15 -4.863188 1 C px
102 4.486438 4 C px 46 4.127795 2 C pz
161 3.285475 6 C py 344 -3.267749 15 O s
Vector 77 Occ=0.000000D+00 E= 1.800856D-01
MO Center= 7.0D-01, -2.7D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.434022 7 C s 101 9.766218 4 C s
16 9.533678 1 C py 14 8.279050 1 C s
257 -5.946431 12 N s 190 5.347870 7 C py
74 5.302438 3 C py 45 5.269653 2 C py
72 5.245994 3 C s 15 4.928056 1 C px
Vector 78 Occ=0.000000D+00 E= 1.871579D-01
MO Center= -1.6D-01, 8.6D-01, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.892392 7 C s 16 10.587071 1 C py
101 9.824234 4 C s 14 9.696439 1 C s
44 8.732766 2 C px 45 6.331388 2 C py
190 6.308820 7 C py 74 4.432979 3 C py
43 -4.014227 2 C s 160 3.905540 6 C px
Vector 79 Occ=0.000000D+00 E= 1.924508D-01
MO Center= -1.8D-01, 1.6D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.474086 7 C s 101 13.281532 4 C s
14 12.960623 1 C s 16 12.365112 1 C py
45 9.193962 2 C py 190 8.542313 7 C py
74 6.685783 3 C py 17 -6.175985 1 C pz
286 -5.700558 13 N s 72 5.669576 3 C s
Vector 80 Occ=0.000000D+00 E= 1.984516D-01
MO Center= -3.6D-02, 1.0D+00, -4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.804870 7 C s 101 5.114292 4 C s
286 -4.067399 13 N s 14 4.016467 1 C s
103 -3.980336 4 C py 460 -3.731004 19 O s
315 3.582312 14 N s 547 -3.251218 23 H s
72 2.772461 3 C s 45 2.766943 2 C py
Vector 81 Occ=0.000000D+00 E= 2.052529D-01
MO Center= -1.4D-02, 1.2D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.602536 7 C s 101 -7.874328 4 C s
14 -7.786477 1 C s 72 -5.499183 3 C s
190 -5.208372 7 C py 257 4.536593 12 N s
130 -4.249444 5 C s 207 4.244011 8 H s
16 -4.085183 1 C py 74 -4.037710 3 C py
Vector 82 Occ=0.000000D+00 E= 2.158910D-01
MO Center= -1.5D-01, 9.9D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.962091 7 C s 74 6.977456 3 C py
101 6.632145 4 C s 16 6.113384 1 C py
14 5.308417 1 C s 43 -5.090038 2 C s
44 4.108282 2 C px 217 4.032584 9 H s
286 -3.830578 13 N s 102 -2.863110 4 C px
Vector 83 Occ=0.000000D+00 E= 2.219491D-01
MO Center= -3.6D-01, 1.7D-01, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.719635 7 C s 101 -8.874680 4 C s
102 8.624369 4 C px 14 -7.867334 1 C s
257 7.433273 12 N s 160 6.951525 6 C px
45 -6.653881 2 C py 315 -6.138519 14 N s
131 -5.385073 5 C px 72 -5.087392 3 C s
Vector 84 Occ=0.000000D+00 E= 2.227790D-01
MO Center= -7.3D-01, -3.7D-02, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.797192 3 C px 188 6.414371 7 C s
547 5.602900 23 H s 286 -4.344149 13 N s
101 -4.327806 4 C s 15 -4.294620 1 C px
14 -3.967595 1 C s 103 -3.861482 4 C py
257 -3.403577 12 N s 132 3.392915 5 C py
Vector 85 Occ=0.000000D+00 E= 2.237292D-01
MO Center= 1.1D-01, 1.7D+00, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.101108 7 C s 101 9.033999 4 C s
14 8.358275 1 C s 44 7.546241 2 C px
16 7.033415 1 C py 73 -5.662123 3 C px
217 5.503910 9 H s 74 5.314470 3 C py
344 -4.464079 15 O s 286 -4.133545 13 N s
Vector 86 Occ=0.000000D+00 E= 2.273617D-01
MO Center= 2.7D-01, -4.2D-01, 6.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.415513 7 C s 101 6.591167 4 C s
74 6.490059 3 C py 131 -6.300853 5 C px
16 6.126643 1 C py 75 -5.797533 3 C pz
315 -5.651723 14 N s 14 5.202692 1 C s
237 5.093968 11 H s 133 -4.680553 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.348795D-01
MO Center= -8.2D-01, -2.8D-01, -8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.906795 7 C s 75 -7.120989 3 C pz
16 5.769555 1 C py 547 5.678606 23 H s
257 5.548888 12 N s 101 4.759954 4 C s
14 4.424115 1 C s 17 -3.920967 1 C pz
73 3.622219 3 C px 46 3.507684 2 C pz
Vector 88 Occ=0.000000D+00 E= 2.385698D-01
MO Center= 1.2D-01, 4.7D-01, -9.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.580692 7 C s 14 -10.468377 1 C s
101 -10.326953 4 C s 16 -10.304990 1 C py
227 8.325622 10 H s 74 -7.840559 3 C py
15 -7.680254 1 C px 190 -7.620048 7 C py
191 5.564400 7 C pz 72 -5.466837 3 C s
Vector 89 Occ=0.000000D+00 E= 2.441456D-01
MO Center= 3.9D-01, -5.0D-01, 2.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.747469 7 C s 286 -11.279534 13 N s
103 -8.342364 4 C py 101 -5.891411 4 C s
16 -5.700400 1 C py 257 5.692485 12 N s
74 -5.427428 3 C py 402 5.395415 17 O s
132 5.393278 5 C py 14 -5.374375 1 C s
Vector 90 Occ=0.000000D+00 E= 2.450357D-01
MO Center= 7.7D-01, 1.3D-01, -7.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 4.441464 20 O s 344 4.350109 15 O s
131 -4.099535 5 C px 191 4.061869 7 C pz
373 -4.004081 16 O s 237 3.905404 11 H s
315 -3.880090 14 N s 217 -3.702903 9 H s
259 3.639837 12 N py 104 -3.543305 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.495375D-01
MO Center= 5.1D-02, -4.2D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.723374 7 C s 45 14.284286 2 C py
286 12.437591 13 N s 315 -10.751611 14 N s
103 9.683613 4 C py 14 8.159141 1 C s
101 6.733913 4 C s 190 6.266441 7 C py
160 6.145838 6 C px 44 6.041301 2 C px
Vector 92 Occ=0.000000D+00 E= 2.548927D-01
MO Center= 7.4D-01, 7.8D-01, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.887379 7 C s 16 21.608916 1 C py
101 14.427428 4 C s 14 12.399880 1 C s
44 10.726185 2 C px 315 10.076395 14 N s
43 -9.493141 2 C s 74 8.852589 3 C py
257 8.001496 12 N s 102 -7.459962 4 C px
Vector 93 Occ=0.000000D+00 E= 2.563293D-01
MO Center= -9.6D-02, 6.4D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -6.802096 14 N s 489 6.099455 20 O s
75 -5.715362 3 C pz 160 5.682299 6 C px
103 5.343856 4 C py 188 -5.247131 7 C s
45 5.239643 2 C py 191 -4.491601 7 C pz
217 4.346944 9 H s 46 4.056853 2 C pz
Vector 94 Occ=0.000000D+00 E= 2.668714D-01
MO Center= -1.3D-02, 5.1D-01, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 9.178703 16 O s 257 -8.677934 12 N s
259 -7.714378 12 N py 315 6.034781 14 N s
16 -5.940356 1 C py 133 5.040374 5 C pz
45 4.958275 2 C py 162 -4.498129 6 C pz
74 -4.224170 3 C py 286 3.855139 13 N s
Vector 95 Occ=0.000000D+00 E= 2.744132D-01
MO Center= 8.9D-01, 6.0D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.191990 14 N s 188 -12.351233 7 C s
160 -10.063816 6 C px 257 9.707104 12 N s
286 8.771830 13 N s 43 -7.095371 2 C s
103 5.311866 4 C py 16 5.286048 1 C py
489 -5.265710 20 O s 460 -4.728909 19 O s
Vector 96 Occ=0.000000D+00 E= 2.798719D-01
MO Center= 3.4D-01, 1.1D+00, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -8.250293 2 C px 15 8.213954 1 C px
188 7.721259 7 C s 160 -5.774995 6 C px
45 -5.702736 2 C py 259 5.326930 12 N py
16 -5.006193 1 C py 131 4.593203 5 C px
317 -4.498941 14 N py 489 -4.300060 20 O s
Vector 97 Occ=0.000000D+00 E= 2.831412D-01
MO Center= 5.8D-01, -1.9D-02, -2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 10.565130 13 N px 402 -8.920512 17 O s
431 7.320566 18 O s 102 -6.724312 4 C px
73 5.823254 3 C px 131 5.722825 5 C px
317 -5.181593 14 N py 460 5.067163 19 O s
74 -4.787023 3 C py 489 -4.460844 20 O s
Vector 98 Occ=0.000000D+00 E= 2.894800D-01
MO Center= -1.1D-01, -3.6D-01, 7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.734098 1 C py 188 12.660277 7 C s
74 -11.869975 3 C py 101 -8.905785 4 C s
161 5.843198 6 C py 103 5.761955 4 C py
15 -5.345738 1 C px 45 5.103880 2 C py
43 5.015037 2 C s 102 4.979396 4 C px
Vector 99 Occ=0.000000D+00 E= 2.939344D-01
MO Center= -1.0D-01, 3.3D-01, 2.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.700437 12 N s 188 -9.983250 7 C s
160 -6.895081 6 C px 315 6.637695 14 N s
15 6.495318 1 C px 103 6.220431 4 C py
131 5.459980 5 C px 102 -5.320242 4 C px
344 -5.144760 15 O s 73 4.897346 3 C px
Vector 100 Occ=0.000000D+00 E= 2.980740D-01
MO Center= -4.1D-01, -3.8D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.023135 7 C s 286 -13.332649 13 N s
45 8.600638 2 C py 431 7.153109 18 O s
160 -7.081011 6 C px 14 7.041124 1 C s
103 -6.664214 4 C py 17 -6.444808 1 C pz
102 -6.050793 4 C px 104 5.582856 4 C pz
Vector 101 Occ=0.000000D+00 E= 2.999581D-01
MO Center= 3.0D-01, 9.6D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.115573 7 C s 315 -19.409204 14 N s
16 -18.707963 1 C py 74 -14.661390 3 C py
161 14.343736 6 C py 43 12.244120 2 C s
160 12.115961 6 C px 101 -10.698653 4 C s
103 7.680803 4 C py 132 -7.139983 5 C py
Vector 102 Occ=0.000000D+00 E= 3.015606D-01
MO Center= 4.3D-01, 2.8D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 9.889005 1 C pz 188 9.450254 7 C s
103 8.773751 4 C py 161 8.336476 6 C py
132 -7.468691 5 C py 286 7.142182 13 N s
257 -7.050580 12 N s 46 -6.922570 2 C pz
317 -6.830184 14 N py 44 -6.674695 2 C px
Vector 103 Occ=0.000000D+00 E= 3.076811D-01
MO Center= -9.0D-02, 7.9D-01, 9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -44.120010 7 C s 44 28.156726 2 C px
257 21.604905 12 N s 14 21.241411 1 C s
101 18.884339 4 C s 16 18.770543 1 C py
286 -13.137383 13 N s 160 12.062695 6 C px
74 11.606615 3 C py 190 11.189635 7 C py
Vector 104 Occ=0.000000D+00 E= 3.117892D-01
MO Center= -3.4D-01, 7.3D-01, 8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -33.822627 7 C s 257 -27.993025 12 N s
45 21.887420 2 C py 44 -18.001168 2 C px
101 17.387203 4 C s 160 -16.278726 6 C px
14 15.429776 1 C s 15 14.580340 1 C px
315 10.829010 14 N s 190 10.067362 7 C py
Vector 105 Occ=0.000000D+00 E= 3.204052D-01
MO Center= 2.1D-01, 4.0D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.637653 7 C s 103 -17.565853 4 C py
315 16.818139 14 N s 161 -13.950503 6 C py
286 -13.307333 13 N s 160 -11.892466 6 C px
460 -9.739868 19 O s 132 9.088724 5 C py
101 -8.751079 4 C s 317 8.556034 14 N py
Vector 106 Occ=0.000000D+00 E= 3.255480D-01
MO Center= 5.0D-01, 6.0D-02, -6.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 11.695117 13 N px 317 11.558812 14 N py
161 -10.386368 6 C py 132 9.910317 5 C py
15 -9.790170 1 C px 402 -9.355410 17 O s
489 8.293221 20 O s 460 -8.182655 19 O s
102 -8.030127 4 C px 131 7.348456 5 C px
Vector 107 Occ=0.000000D+00 E= 3.289502D-01
MO Center= -4.0D-01, -2.5D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.364879 7 C s 16 -17.747718 1 C py
101 -16.400889 4 C s 14 -12.870135 1 C s
45 -10.016964 2 C py 190 -9.365170 7 C py
74 -8.890930 3 C py 15 -7.924994 1 C px
43 7.902333 2 C s 72 -7.696306 3 C s
Vector 108 Occ=0.000000D+00 E= 3.360809D-01
MO Center= 6.3D-01, -8.0D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -38.657028 7 C s 16 20.730751 1 C py
286 18.047185 13 N s 103 17.844229 4 C py
101 17.779941 4 C s 14 15.306386 1 C s
45 14.271107 2 C py 190 9.818473 7 C py
315 -8.786080 14 N s 72 6.780663 3 C s
Vector 109 Occ=0.000000D+00 E= 3.393359D-01
MO Center= -3.6D-01, -2.1D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.159144 7 C s 45 -7.325095 2 C py
15 6.104184 1 C px 287 -5.885629 13 N px
259 5.522320 12 N py 257 5.342051 12 N s
286 -5.213410 13 N s 402 4.785430 17 O s
373 -4.669545 16 O s 17 4.059234 1 C pz
Vector 110 Occ=0.000000D+00 E= 3.439091D-01
MO Center= 2.8D-03, 6.2D-02, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 18.241177 12 N s 188 -11.632268 7 C s
315 11.049531 14 N s 44 10.113269 2 C px
16 9.245393 1 C py 43 -8.602080 2 C s
286 7.625098 13 N s 159 -6.272980 6 C s
161 -5.691721 6 C py 344 -5.597023 15 O s
Vector 111 Occ=0.000000D+00 E= 3.443049D-01
MO Center= 2.9D-01, 4.9D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -6.595294 6 C pz 257 5.030640 12 N s
17 4.646096 1 C pz 16 4.622240 1 C py
132 3.834682 5 C py 103 -3.494020 4 C py
315 -3.381204 14 N s 161 -3.148601 6 C py
74 3.006362 3 C py 373 -2.922565 16 O s
Vector 112 Occ=0.000000D+00 E= 3.488984D-01
MO Center= -3.0D-02, 3.2D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -6.322560 2 C pz 286 5.848865 13 N s
17 5.710130 1 C pz 315 5.541741 14 N s
257 5.477715 12 N s 39 -3.588670 2 C s
101 -3.567012 4 C s 14 -3.532058 1 C s
16 -3.386415 1 C py 227 -3.323319 10 H s
Vector 113 Occ=0.000000D+00 E= 3.590187D-01
MO Center= -2.3D-01, -5.1D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -7.972793 2 C px 188 6.803995 7 C s
160 -6.163346 6 C px 15 5.354024 1 C px
286 -5.110069 13 N s 74 -3.674074 3 C py
315 3.085065 14 N s 189 -3.078428 7 C px
227 -2.890896 10 H s 257 -2.754130 12 N s
Vector 114 Occ=0.000000D+00 E= 3.658609D-01
MO Center= 6.2D-01, 3.1D-01, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.769205 7 C s 16 13.002269 1 C py
101 9.604444 4 C s 14 6.890797 1 C s
15 6.227238 1 C px 45 6.185409 2 C py
102 -5.839193 4 C px 43 -5.530629 2 C s
160 -5.037416 6 C px 17 -4.532491 1 C pz
Vector 115 Occ=0.000000D+00 E= 3.685786D-01
MO Center= -1.2D-01, -2.5D-02, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.711745 7 C s 44 -8.328721 2 C px
257 -6.902546 12 N s 286 -6.407428 13 N s
14 -4.381487 1 C s 45 -3.939369 2 C py
315 3.570372 14 N s 402 3.285452 17 O s
16 -3.248099 1 C py 103 -3.030436 4 C py
Vector 116 Occ=0.000000D+00 E= 3.775532D-01
MO Center= -9.2D-02, -5.7D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -8.864211 13 N s 188 -7.905331 7 C s
46 -5.629273 2 C pz 101 5.620406 4 C s
17 5.386502 1 C pz 257 -5.250989 12 N s
160 4.329373 6 C px 104 4.252782 4 C pz
162 -3.960372 6 C pz 72 3.865926 3 C s
Vector 117 Occ=0.000000D+00 E= 3.813505D-01
MO Center= -3.3D-01, 2.0D-01, -4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.846263 2 C px 286 6.270820 13 N s
188 -5.187993 7 C s 257 4.812508 12 N s
315 4.713036 14 N s 75 -4.423057 3 C pz
103 4.107974 4 C py 16 4.082063 1 C py
460 -3.813850 19 O s 74 3.585448 3 C py
Vector 118 Occ=0.000000D+00 E= 3.852948D-01
MO Center= 6.7D-01, 1.7D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.698476 7 C s 101 -16.749743 4 C s
14 -15.764352 1 C s 16 -14.813592 1 C py
45 -10.283766 2 C py 315 9.908453 14 N s
15 -8.894644 1 C px 190 -8.249680 7 C py
72 -7.713124 3 C s 102 7.382200 4 C px
Vector 119 Occ=0.000000D+00 E= 3.916567D-01
MO Center= 2.9D-01, -3.2D-01, 4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.371306 7 C s 101 14.224574 4 C s
14 13.555137 1 C s 16 11.150793 1 C py
74 9.693705 3 C py 132 -9.444669 5 C py
72 7.615463 3 C s 190 7.214382 7 C py
257 -7.010418 12 N s 44 6.715629 2 C px
Vector 120 Occ=0.000000D+00 E= 3.951983D-01
MO Center= -3.2D-01, 1.9D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.156019 7 C s 257 10.719762 12 N s
101 -10.024207 4 C s 14 -8.926052 1 C s
16 -7.724390 1 C py 45 -7.588041 2 C py
132 -6.557723 5 C py 103 6.083471 4 C py
73 5.806047 3 C px 74 -5.706659 3 C py
Vector 121 Occ=0.000000D+00 E= 4.032748D-01
MO Center= -1.6D-01, -1.1D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 11.606499 3 C py 15 11.323358 1 C px
160 -10.231980 6 C px 103 -10.164619 4 C py
16 8.342954 1 C py 45 -8.190286 2 C py
259 8.163278 12 N py 131 8.162811 5 C px
161 -8.004819 6 C py 44 -7.827853 2 C px
Vector 122 Occ=0.000000D+00 E= 4.094147D-01
MO Center= -8.1D-02, -2.2D-01, -8.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.860944 7 C s 103 -11.231346 4 C py
132 10.304375 5 C py 45 -10.110441 2 C py
161 -9.773089 6 C py 14 -9.475853 1 C s
101 -8.860512 4 C s 315 7.000297 14 N s
74 6.408419 3 C py 75 -5.793084 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.151927D-01
MO Center= -7.1D-01, -5.2D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.035393 12 N s 287 7.602890 13 N px
547 -6.989026 23 H s 75 6.743770 3 C pz
259 6.673757 12 N py 46 -6.588794 2 C pz
317 6.097812 14 N py 16 -6.072437 1 C py
103 -5.873649 4 C py 72 5.295339 3 C s
Vector 124 Occ=0.000000D+00 E= 4.171620D-01
MO Center= -9.2D-01, 1.9D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.126996 7 C s 15 -8.825157 1 C px
101 -8.243833 4 C s 259 -6.854924 12 N py
160 5.381298 6 C px 14 -5.289955 1 C s
373 5.230838 16 O s 44 4.876422 2 C px
16 -4.827115 1 C py 344 -4.706211 15 O s
Vector 125 Occ=0.000000D+00 E= 4.205038D-01
MO Center= 2.0D-01, -1.7D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.080157 7 C s 16 9.225641 1 C py
101 8.313082 4 C s 131 7.518864 5 C px
14 7.328152 1 C s 102 -7.190434 4 C px
15 6.502048 1 C px 74 5.898249 3 C py
257 5.562342 12 N s 72 4.872792 3 C s
Vector 126 Occ=0.000000D+00 E= 4.245794D-01
MO Center= -1.9D-02, 3.4D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.469165 12 N s 287 6.990690 13 N px
102 -6.500520 4 C px 72 5.529056 3 C s
14 5.492023 1 C s 131 5.375421 5 C px
431 4.708660 18 O s 75 -4.519395 3 C pz
402 -4.471290 17 O s 317 -4.414932 14 N py
Vector 127 Occ=0.000000D+00 E= 4.313753D-01
MO Center= 3.8D-01, 4.2D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.827979 7 C s 16 -16.270237 1 C py
45 -15.678960 2 C py 14 -14.740663 1 C s
101 -14.171650 4 C s 103 -10.011019 4 C py
102 9.690839 4 C px 17 7.170616 1 C pz
160 6.929760 6 C px 43 6.832727 2 C s
Vector 128 Occ=0.000000D+00 E= 4.340146D-01
MO Center= 9.2D-02, -1.2D+00, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -8.928877 1 C py 104 7.661247 4 C pz
44 -6.684063 2 C px 15 6.132956 1 C px
289 -5.923262 13 N pz 160 -5.063810 6 C px
132 -4.939492 5 C py 131 4.639691 5 C px
73 4.185558 3 C px 74 -3.988327 3 C py
Vector 129 Occ=0.000000D+00 E= 4.360799D-01
MO Center= 3.0D-02, -6.2D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.089332 1 C py 287 9.751282 13 N px
431 6.958884 18 O s 188 -6.450737 7 C s
104 6.152635 4 C pz 257 5.996552 12 N s
161 -5.774982 6 C py 102 -5.772967 4 C px
132 5.530437 5 C py 43 -4.956679 2 C s
Vector 130 Occ=0.000000D+00 E= 4.408052D-01
MO Center= -5.5D-01, -1.2D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -14.828643 2 C px 160 -13.848902 6 C px
15 11.759887 1 C px 131 11.097250 5 C px
258 7.812504 12 N px 16 -7.761295 1 C py
188 7.224820 7 C s 287 6.766740 13 N px
132 6.057223 5 C py 101 -5.119846 4 C s
Vector 131 Occ=0.000000D+00 E= 4.453482D-01
MO Center= 6.1D-01, 5.4D-01, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.409031 1 C py 188 -17.654846 7 C s
101 9.690379 4 C s 161 -8.983588 6 C py
43 -7.201345 2 C s 102 -6.638152 4 C px
74 6.131454 3 C py 14 5.948843 1 C s
132 5.734678 5 C py 315 5.420253 14 N s
Vector 132 Occ=0.000000D+00 E= 4.481777D-01
MO Center= 2.0D-01, 5.1D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.443698 1 C py 15 11.503148 1 C px
160 -8.700752 6 C px 101 8.258963 4 C s
161 -6.697138 6 C py 43 -6.080372 2 C s
14 5.549517 1 C s 316 5.220064 14 N px
216 -4.900755 9 H s 188 -4.895577 7 C s
Vector 133 Occ=0.000000D+00 E= 4.511213D-01
MO Center= -5.6D-02, -5.9D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.976063 7 C s 15 -12.056015 1 C px
101 -11.758771 4 C s 16 -10.541394 1 C py
131 10.449503 5 C px 317 10.122303 14 N py
14 -9.368082 1 C s 161 -7.889824 6 C py
45 -7.640029 2 C py 103 -7.293350 4 C py
Vector 134 Occ=0.000000D+00 E= 4.570327D-01
MO Center= -4.6D-01, 1.4D-02, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.058743 7 C s 44 9.557657 2 C px
16 8.998597 1 C py 101 8.952951 4 C s
15 -8.694428 1 C px 14 8.689885 1 C s
45 8.202108 2 C py 160 8.114692 6 C px
259 -7.583990 12 N py 74 7.537522 3 C py
Vector 135 Occ=0.000000D+00 E= 4.608624D-01
MO Center= -3.3D-01, -1.6D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.103899 7 C s 16 -10.893927 1 C py
101 -8.111149 4 C s 72 -6.777140 3 C s
74 -6.650833 3 C py 288 6.430272 13 N py
14 -5.894906 1 C s 45 5.739536 2 C py
44 -5.677338 2 C px 103 -4.856680 4 C py
Vector 136 Occ=0.000000D+00 E= 4.655652D-01
MO Center= -6.2D-01, 9.9D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.519507 7 C s 44 -12.848678 2 C px
132 -12.386491 5 C py 16 -12.155201 1 C py
73 11.622902 3 C px 101 -10.894150 4 C s
161 10.870371 6 C py 14 -10.102575 1 C s
74 -9.576544 3 C py 103 8.296848 4 C py
Vector 137 Occ=0.000000D+00 E= 4.684114D-01
MO Center= 5.5D-01, 7.3D-01, -5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.552459 7 C s 160 -12.430677 6 C px
15 11.864081 1 C px 16 10.929149 1 C py
74 10.224674 3 C py 102 -9.166598 4 C px
132 9.020679 5 C py 103 -7.982425 4 C py
101 7.521010 4 C s 43 -6.686914 2 C s
Vector 138 Occ=0.000000D+00 E= 4.726051D-01
MO Center= 7.6D-02, 4.4D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.974251 1 C py 74 8.949194 3 C py
188 -8.475156 7 C s 17 -7.391636 1 C pz
45 -7.082949 2 C py 316 -6.835982 14 N px
101 6.622455 4 C s 46 6.415681 2 C pz
160 5.521493 6 C px 162 5.447398 6 C pz
Vector 139 Occ=0.000000D+00 E= 4.743465D-01
MO Center= -1.2D+00, 2.7D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.357395 7 C s 45 14.280417 2 C py
101 12.532271 4 C s 14 10.780110 1 C s
16 10.462288 1 C py 103 8.233849 4 C py
259 -7.808967 12 N py 190 6.555491 7 C py
131 -6.051015 5 C px 286 -4.516652 13 N s
Vector 140 Occ=0.000000D+00 E= 4.801930D-01
MO Center= 5.7D-01, 7.0D-01, 1.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.100428 7 C s 317 15.509176 14 N py
161 -14.493098 6 C py 132 12.333378 5 C py
15 -10.231480 1 C px 103 -9.761010 4 C py
489 9.657092 20 O s 14 -6.795181 1 C s
460 -5.965939 19 O s 45 -5.611601 2 C py
Vector 141 Occ=0.000000D+00 E= 4.878433D-01
MO Center= -9.2D-01, -1.4D+00, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 10.650221 4 C py 188 -8.424761 7 C s
16 7.770366 1 C py 288 -7.556110 13 N py
101 7.547932 4 C s 44 -6.331626 2 C px
74 -5.546259 3 C py 45 5.531832 2 C py
431 -5.191672 18 O s 75 -4.879725 3 C pz
Vector 142 Occ=0.000000D+00 E= 4.969089D-01
MO Center= 5.3D-01, -8.6D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.566124 6 C s 160 6.439171 6 C px
315 -6.348986 14 N s 97 5.788520 4 C s
316 -5.681654 14 N px 75 5.176573 3 C pz
460 4.968410 19 O s 14 -4.505678 1 C s
317 -4.344088 14 N py 131 -4.332215 5 C px
Vector 143 Occ=0.000000D+00 E= 4.978517D-01
MO Center= 3.6D-01, 2.3D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.899610 4 C py 288 -9.181841 13 N py
131 -9.170466 5 C px 102 9.065773 4 C px
315 8.975735 14 N s 132 -7.843243 5 C py
431 -7.560378 18 O s 286 7.063080 13 N s
45 6.970050 2 C py 287 -6.829858 13 N px
Vector 144 Occ=0.000000D+00 E= 5.034708D-01
MO Center= -3.8D-01, -1.4D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -14.643453 2 C py 188 13.710299 7 C s
287 -13.492383 13 N px 44 12.961090 2 C px
74 11.268113 3 C py 15 -10.972928 1 C px
102 10.902425 4 C px 160 10.739752 6 C px
402 9.274536 17 O s 73 -8.681863 3 C px
center of mass
--------------
x = 0.00397970 y = -0.05282344 z = 0.06131066
moments of inertia (a.u.)
------------------
3809.324652126147 -143.299034051540 -674.560354043951
-143.299034051540 3528.936063844131 169.237371751118
-674.560354043951 169.237371751118 6676.005889959752
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.040165 -0.042159 -0.042159 0.044153
1 0 1 0 0.970429 0.625609 0.625609 -0.280790
1 0 0 1 -0.462129 -2.892351 -2.892351 5.322573
2 2 0 0 -107.574882 -865.136067 -865.136067 1622.697251
2 1 1 0 -1.372789 -39.873840 -39.873840 78.374892
2 1 0 1 -6.032458 -175.312605 -175.312605 344.592751
2 0 2 0 -103.842478 -952.038469 -952.038469 1800.234460
2 0 1 1 -1.033020 45.331135 45.331135 -91.695290
2 0 0 2 -72.346843 -125.745283 -125.745283 179.143724
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.349754 2.573987 -0.144857 -0.006563 -0.003016 0.002412
2 C -1.900486 1.304420 -0.465624 0.010085 0.003583 -0.004422
3 C -2.255792 -1.518588 -0.559529 -0.005410 -0.002552 -0.000127
4 C 0.103459 -2.774918 0.328042 0.008204 0.002063 -0.002320
5 C 2.282212 -1.558165 0.784388 -0.000544 -0.002977 0.001218
6 C 2.480880 1.089633 0.508866 -0.002129 0.005154 0.001411
7 C 0.608977 5.346898 -0.655877 -0.004286 -0.000396 -0.002125
8 H 2.238066 5.637246 -1.875548 -0.000447 -0.000099 0.000915
9 H 1.059827 6.355113 1.080215 0.001402 -0.001579 -0.000671
10 H -1.080587 6.142045 -1.467047 0.001323 -0.000104 0.001834
11 H 3.909059 -2.618219 1.392726 -0.001426 0.000049 -0.000701
12 N -4.253837 2.598149 -0.568864 0.000858 0.004351 0.001394
13 N -0.033574 -5.436833 0.818376 -0.000377 0.000369 -0.000774
14 N 4.908593 2.103705 0.997214 -0.001001 -0.001371 0.000859
15 O -6.107411 1.298756 -1.129631 0.003741 -0.003109 0.001268
16 O -4.439872 4.853580 -0.048272 0.002499 -0.002316 -0.002001
17 O 1.902040 -6.603700 1.287916 -0.010486 0.001263 -0.001395
18 O -2.103063 -6.453528 0.773835 0.009078 -0.002277 0.001488
19 O 5.227796 4.408987 0.992440 -0.001124 -0.001888 -0.000894
20 O 6.654126 0.629620 1.442047 -0.002098 0.001497 -0.000518
21 O -2.813478 -2.428834 -3.047020 -0.002514 0.003363 0.005425
22 H -3.166489 -1.027324 -4.142068 0.001474 -0.000433 -0.005299
23 H -3.839123 -2.043446 0.664234 -0.000261 0.000426 0.003022
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1080.95 |
----------------------------------------
| WALL | 0.29 | 1081.49 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -960.25105494 -2.2D-03 0.01180 0.00225 0.08034 0.30791 49434.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37772 -0.01180
2 Stretch 1 6 1.41720 -0.00363
3 Stretch 1 7 1.49836 -0.00231
4 Stretch 2 3 1.50648 -0.00038
5 Stretch 2 12 1.42216 -0.00676
6 Stretch 3 4 1.49038 0.00062
7 Stretch 3 21 1.43242 -0.00089
8 Stretch 3 23 1.09477 0.00188
9 Stretch 4 5 1.34245 -0.00456
10 Stretch 4 13 1.43416 0.00060
11 Stretch 5 6 1.41264 0.00142
12 Stretch 5 11 1.07677 -0.00137
13 Stretch 6 14 1.41604 -0.00460
14 Stretch 7 8 1.08782 -0.00091
15 Stretch 7 9 1.08884 -0.00103
16 Stretch 7 10 1.07735 -0.00187
17 Stretch 12 15 1.23409 -0.00154
18 Stretch 12 16 1.22885 -0.00290
19 Stretch 13 17 1.22155 -0.00971
20 Stretch 13 18 1.22037 -0.00717
21 Stretch 14 19 1.23154 -0.00202
22 Stretch 14 20 1.23171 -0.00262
23 Stretch 21 22 0.95955 0.00258
24 Bend 1 2 3 126.54773 0.00361
25 Bend 1 2 12 121.79199 -0.00208
26 Bend 1 6 5 121.04547 0.00084
27 Bend 1 6 14 123.81038 -0.00091
28 Bend 1 7 8 108.53905 0.00000
29 Bend 1 7 9 110.34292 -0.00103
30 Bend 1 7 10 112.23553 0.00069
31 Bend 2 1 6 116.58840 0.00097
32 Bend 2 1 7 122.30582 -0.00113
33 Bend 2 3 4 109.11090 -0.00142
34 Bend 2 3 21 112.92242 -0.00004
35 Bend 2 3 23 109.12217 0.00038
36 Bend 2 12 15 115.91316 -0.00298
37 Bend 2 12 16 121.94378 0.00026
38 Bend 3 2 12 111.51859 -0.00155
39 Bend 3 4 5 124.20581 -0.00201
40 Bend 3 4 13 116.92306 0.00077
41 Bend 3 21 22 109.58226 0.00392
42 Bend 4 3 21 108.19077 0.00043
43 Bend 4 3 23 109.96931 0.00051
44 Bend 4 5 6 121.40464 -0.00179
45 Bend 4 5 11 119.37743 0.00049
46 Bend 4 13 17 119.39939 0.00103
47 Bend 4 13 18 118.35208 0.00327
48 Bend 5 4 13 118.81403 0.00122
49 Bend 5 6 14 115.12298 0.00007
50 Bend 6 1 7 120.92971 0.00018
51 Bend 6 5 11 119.21465 0.00130
52 Bend 6 14 19 119.96286 -0.00076
53 Bend 6 14 20 118.37532 0.00025
54 Bend 8 7 9 104.93689 -0.00018
55 Bend 8 7 10 111.47575 0.00019
56 Bend 9 7 10 109.06494 0.00025
57 Bend 15 12 16 122.09965 0.00272
58 Bend 17 13 18 122.24464 -0.00430
59 Bend 19 14 20 121.65853 0.00051
60 Bend 21 3 23 107.49340 0.00017
61 Torsion 1 2 3 4 12.77962 -0.00071
62 Torsion 1 2 3 21 -107.56782 -0.00025
63 Torsion 1 2 3 23 132.95704 -0.00070
64 Torsion 1 2 12 15 172.55343 0.00077
65 Torsion 1 2 12 16 -9.79608 0.00090
66 Torsion 1 6 5 4 3.03372 -0.00046
67 Torsion 1 6 5 11 -176.30312 -0.00017
68 Torsion 1 6 14 19 3.76767 -0.00029
69 Torsion 1 6 14 20 -176.88127 0.00008
70 Torsion 2 1 6 5 0.64187 0.00008
71 Torsion 2 1 6 14 -177.60146 -0.00008
72 Torsion 2 1 7 8 -129.60003 -0.00017
73 Torsion 2 1 7 9 115.92575 0.00060
74 Torsion 2 1 7 10 -5.93988 0.00054
75 Torsion 2 3 4 5 -8.53492 0.00113
76 Torsion 2 3 4 13 168.67687 0.00076
77 Torsion 2 3 21 22 -10.66592 0.00011
78 Torsion 3 2 1 6 -9.39017 0.00041
79 Torsion 3 2 1 7 165.82548 0.00054
80 Torsion 3 2 12 15 -11.50703 0.00075
81 Torsion 3 2 12 16 166.14346 0.00087
82 Torsion 3 4 5 6 1.68576 0.00011
83 Torsion 3 4 5 11 -178.97846 -0.00018
84 Torsion 3 4 13 17 172.26159 0.00029
85 Torsion 3 4 13 18 -8.44056 0.00024
86 Torsion 4 3 2 12 -162.92393 -0.00038
87 Torsion 4 3 21 22 -131.53829 0.00162
88 Torsion 4 5 6 14 -178.57834 -0.00034
89 Torsion 5 4 3 21 114.67763 0.00048
90 Torsion 5 4 3 23 -128.18966 0.00122
91 Torsion 5 4 13 17 -10.37005 -0.00015
92 Torsion 5 4 13 18 168.92780 -0.00020
93 Torsion 5 6 1 7 -174.64416 0.00002
94 Torsion 5 6 14 19 -174.57006 -0.00045
95 Torsion 5 6 14 20 4.78100 -0.00009
96 Torsion 6 1 2 12 165.90644 0.00011
97 Torsion 6 1 7 8 45.41183 0.00000
98 Torsion 6 1 7 9 -69.06239 0.00077
99 Torsion 6 1 7 10 169.07198 0.00071
100 Torsion 6 5 4 13 -175.47690 0.00050
101 Torsion 7 1 2 12 -18.87792 0.00024
102 Torsion 7 1 6 14 7.11251 -0.00014
103 Torsion 11 5 4 13 3.85888 0.00021
104 Torsion 11 5 6 14 2.08482 -0.00004
105 Torsion 12 2 3 21 76.72863 0.00007
106 Torsion 12 2 3 23 -42.74651 -0.00038
107 Torsion 13 4 3 21 -68.11059 0.00011
108 Torsion 13 4 3 23 49.02213 0.00085
109 Torsion 22 21 3 23 109.74484 0.00068
Restricting large step in mode 1 eval= 3.0D-03 step=-6.8D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62431E-07
Largest S eigenvalue : 6.27499E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.62D-07 6.87D-07 9.70D-07 1.18D-06 2.51D-06 6.27D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 49043.9
Time prior to 1st pass: 49043.9
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685049
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2492378264 -2.23D+03 6.08D-04 2.26D-02 49389.0
d= 0,ls=0.0,diis 2 -960.2525383732 -3.30D-03 9.24D-05 6.33D-04 49750.2
d= 0,ls=0.0,diis 3 -960.2524917309 4.66D-05 5.45D-05 1.36D-03 50111.4
d= 0,ls=0.0,diis 4 -960.2526200588 -1.28D-04 1.77D-05 1.46D-04 50472.7
d= 0,ls=0.0,diis 5 -960.2526316133 -1.16D-05 7.67D-06 3.17D-05 50833.9
d= 0,ls=0.0,diis 6 -960.2526344941 -2.88D-06 2.92D-06 2.68D-06 51195.1
d= 0,ls=0.0,diis 7 -960.2526347449 -2.51D-07 1.30D-06 4.71D-07 51554.9
Total DFT energy = -960.252634744879
One electron energy = -3858.356663232792
Coulomb energy = 1746.296677274551
Exchange-Corr. energy = -120.227350457715
Nuclear repulsion energy = 1272.034701671078
Numeric. integr. density = 125.999995446241
Total iterative time = 2510.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011541D+01
MO Center= 3.2D-01, 2.8D+00, -3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565126 7 C s 176 -0.454885 7 C s
Vector 18 Occ=2.000000D+00 E=-1.146010D+00
MO Center= -5.7D-02, -3.1D+00, 5.1D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.392931 13 N s 423 0.266448 18 O s
394 0.260543 17 O s 427 0.150129 18 O s
Vector 19 Occ=2.000000D+00 E=-1.141632D+00
MO Center= -2.5D+00, 1.5D+00, -2.7D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.391901 12 N s 365 -0.264865 16 O s
336 -0.259173 15 O s 369 -0.155770 16 O s
Vector 20 Occ=2.000000D+00 E=-1.139626D+00
MO Center= 2.9D+00, 1.2D+00, 5.7D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391364 14 N s 481 0.262266 20 O s
452 0.261256 19 O s 456 0.150255 19 O s
Vector 21 Occ=2.000000D+00 E=-9.648793D-01
MO Center= -1.5D-01, -3.0D+00, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.347264 17 O s 423 0.339024 18 O s
398 -0.246112 17 O s 427 0.239272 18 O s
279 -0.202539 13 N px
Vector 22 Occ=2.000000D+00 E=-9.599152D-01
MO Center= -2.3D+00, 1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.331798 16 O s 336 0.322175 15 O s
369 -0.238592 16 O s 340 0.231845 15 O s
251 -0.167734 12 N py
Vector 23 Occ=2.000000D+00 E=-9.560904D-01
MO Center= 2.9D+00, 1.3D+00, 5.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356804 19 O s 481 -0.352076 20 O s
456 0.261837 19 O s 485 -0.256641 20 O s
309 0.195456 14 N py
Vector 24 Occ=2.000000D+00 E=-9.437449D-01
MO Center= -1.5D+00, -8.0D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.460874 21 O s 514 0.316550 21 O s
64 0.159126 3 C s 506 -0.156840 21 O s
Vector 25 Occ=2.000000D+00 E=-8.115300D-01
MO Center= 3.4D-01, 2.2D-01, 4.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.243147 6 C s 6 -0.218287 1 C s
35 -0.187684 2 C s 122 -0.185537 5 C s
93 -0.178111 4 C s
Vector 26 Occ=2.000000D+00 E=-7.503405D-01
MO Center= -2.6D-01, -5.0D-01, 8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.274364 4 C s 35 0.193822 2 C s
6 0.174764 1 C s 122 -0.163678 5 C s
Vector 27 Occ=2.000000D+00 E=-7.376704D-01
MO Center= 3.7D-01, 3.6D-01, 9.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248478 6 C s 35 -0.196557 2 C s
Vector 28 Occ=2.000000D+00 E=-6.697357D-01
MO Center= 1.2D-01, 1.6D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295984 7 C s 6 -0.216646 1 C s
Vector 29 Occ=2.000000D+00 E=-6.316604D-01
MO Center= 4.6D-01, -5.1D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.208146 13 N s 122 -0.182115 5 C s
307 0.174711 14 N s 188 0.167691 7 C s
Vector 30 Occ=2.000000D+00 E=-6.113201D-01
MO Center= -4.5D-01, -4.3D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.321581 3 C s 122 0.249468 5 C s
Vector 31 Occ=2.000000D+00 E=-5.749511D-01
MO Center= 1.1D-01, 8.8D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.277350 7 C s 6 0.218554 1 C s
278 0.150787 13 N s
Vector 32 Occ=2.000000D+00 E=-4.989297D-01
MO Center= 2.0D-01, 9.1D-01, 4.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.216991 14 N s 249 -0.196351 12 N s
485 -0.174956 20 O s 151 -0.173818 6 C s
481 -0.173309 20 O s 340 0.167084 15 O s
336 0.161768 15 O s 456 -0.157367 19 O s
452 -0.152254 19 O s
Vector 33 Occ=2.000000D+00 E=-4.889681D-01
MO Center= -2.4D-01, -3.5D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.195148 13 N s 369 -0.173429 16 O s
398 0.165055 17 O s 93 0.164326 4 C s
365 -0.161894 16 O s 249 0.159943 12 N s
427 0.157331 18 O s 394 0.157301 17 O s
423 0.156748 18 O s
Vector 34 Occ=2.000000D+00 E=-4.665331D-01
MO Center= 1.9D-01, -1.2D+00, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.218774 7 C s 427 -0.172905 18 O s
398 -0.169022 17 O s 280 -0.162416 13 N py
394 -0.160956 17 O s 16 0.157514 1 C py
423 -0.156902 18 O s
Vector 35 Occ=2.000000D+00 E=-4.513511D-01
MO Center= -6.0D-01, -4.5D-01, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.145179 13 N pz 513 0.132426 21 O pz
Vector 36 Occ=2.000000D+00 E=-4.397525D-01
MO Center= -7.6D-03, 8.3D-01, 7.5D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.316022 7 C s 252 -0.204026 12 N pz
16 -0.195985 1 C py 310 -0.189354 14 N pz
101 -0.150012 4 C s
Vector 37 Occ=2.000000D+00 E=-4.367179D-01
MO Center= 9.9D-04, -3.8D-01, 2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.189154 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.314529D-01
MO Center= 1.2D+00, -3.0D-02, 3.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.224935 14 N pz 281 -0.161804 13 N pz
Vector 39 Occ=2.000000D+00 E=-4.292170D-01
MO Center= -4.1D-01, 5.4D-01, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.161223 12 N pz
Vector 40 Occ=2.000000D+00 E=-4.246079D-01
MO Center= 6.7D-01, -1.0D+00, 3.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.198051 17 O s 394 0.173031 17 O s
Vector 41 Occ=2.000000D+00 E=-4.202680D-01
MO Center= -7.3D-01, -5.7D-01, 2.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.263564 7 C s 340 -0.185692 15 O s
16 -0.162932 1 C py 336 -0.159976 15 O s
250 -0.151092 12 N px
Vector 42 Occ=2.000000D+00 E=-4.079419D-01
MO Center= 7.9D-01, -7.7D-01, 4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.158365 13 N px 427 0.154951 18 O s
Vector 43 Occ=2.000000D+00 E=-3.981441D-01
MO Center= -1.2D+00, 6.3D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.188462 12 N py 369 -0.173165 16 O s
367 -0.156308 16 O py
Vector 44 Occ=2.000000D+00 E=-3.822782D-01
MO Center= 8.5D-01, 3.4D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.148940 5 C py
Vector 45 Occ=2.000000D+00 E=-3.668510D-01
MO Center= -9.3D-01, -3.3D-01, -3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.195049 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.328737D-01
MO Center= 2.7D-01, 1.9D+00, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.190335 9 H s 183 0.183569 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.240769D-01
MO Center= 2.1D-02, 4.4D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.159136 7 C pz 65 0.157779 3 C px
Vector 48 Occ=2.000000D+00 E=-3.155089D-01
MO Center= -6.4D-03, 1.2D+00, -6.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.193265 7 C px 205 -0.172341 8 H s
512 0.167242 21 O py
Vector 49 Occ=2.000000D+00 E=-2.932037D-01
MO Center= 3.3D-01, 1.2D+00, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.167235 10 H s 153 0.152419 6 C py
Vector 50 Occ=2.000000D+00 E=-2.616439D-01
MO Center= -9.5D-01, -3.2D-01, -8.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.250548 21 O py 516 -0.214297 21 O py
508 -0.171914 21 O py 514 0.169748 21 O s
66 0.157987 3 C py
Vector 51 Occ=2.000000D+00 E=-2.505412D-01
MO Center= 6.7D-01, 1.9D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.193989 6 C pz 125 0.191964 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.189991D-01
MO Center= 2.4D-01, -1.6D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.166562 19 O px 366 -0.165651 16 O px
425 -0.164422 18 O py 396 -0.164013 17 O py
457 0.155555 19 O px 370 -0.154232 16 O px
257 0.152756 12 N s
Vector 53 Occ=2.000000D+00 E=-2.111688D-01
MO Center= -1.3D+00, -9.5D-01, -3.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.225359 12 N s 397 0.187350 17 O pz
44 -0.177721 2 C px 401 0.170552 17 O pz
339 -0.158244 15 O pz 368 0.155958 16 O pz
426 -0.155745 18 O pz
Vector 54 Occ=2.000000D+00 E=-2.096708D-01
MO Center= -2.4D-01, -3.0D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.184628 16 O pz 286 0.174848 13 N s
339 0.172669 15 O pz 372 -0.168587 16 O pz
396 -0.164461 17 O py 425 -0.162738 18 O py
343 0.159670 15 O pz 315 -0.152465 14 N s
400 -0.151480 17 O py
Vector 55 Occ=2.000000D+00 E=-2.078931D-01
MO Center= -5.5D-01, -2.3D+00, 3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.272194 18 O pz 430 -0.245968 18 O pz
397 0.231005 17 O pz 401 0.212394 17 O pz
188 0.188704 7 C s 422 -0.182854 18 O pz
393 0.154717 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.057623D-01
MO Center= 2.4D+00, 1.3D+00, 5.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.296485 20 O pz 488 -0.271129 20 O pz
455 0.257413 19 O pz 459 0.236824 19 O pz
480 -0.199532 20 O pz 451 0.172822 19 O pz
Vector 57 Occ=2.000000D+00 E=-2.019377D-01
MO Center= 1.6D-01, 1.1D+00, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 -0.178135 20 O px 486 -0.162429 20 O px
338 0.153951 15 O py
Vector 58 Occ=2.000000D+00 E=-1.910700D-01
MO Center= -4.0D-01, -2.0D+00, 3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.227137 18 O py 429 0.220364 18 O py
287 0.180423 13 N px 395 -0.173815 17 O px
132 0.169487 5 C py 431 0.165795 18 O s
400 -0.164564 17 O py 396 -0.164488 17 O py
424 -0.161683 18 O px 421 0.153117 18 O py
Vector 59 Occ=2.000000D+00 E=-1.863564D-01
MO Center= -2.3D-01, 2.7D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.204738 16 O px 370 -0.198075 16 O px
453 0.164944 19 O px 338 -0.163014 15 O py
457 0.160633 19 O px
Vector 60 Occ=2.000000D+00 E=-1.825080D-01
MO Center= -1.3D+00, -2.9D-01, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.296537 21 O px 515 -0.283419 21 O px
507 -0.200820 21 O px 68 0.175654 3 C s
Vector 61 Occ=2.000000D+00 E=-1.795764D-01
MO Center= 5.3D-01, 7.0D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.211214 19 O px 457 -0.208159 19 O px
317 -0.160838 14 N py 460 0.160765 19 O s
366 -0.160603 16 O px 483 0.155833 20 O py
370 -0.155525 16 O px
Vector 62 Occ=2.000000D+00 E=-1.755118D-01
MO Center= 1.9D-01, 2.6D-01, 3.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.147900 4 C pz 483 -0.143576 20 O py
453 0.136866 19 O px 457 0.133635 19 O px
Vector 63 Occ=2.000000D+00 E=-1.111691D-01
MO Center= 1.4D-01, 8.5D-02, 5.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.216153 6 C pz 158 -0.212894 6 C pz
42 0.206367 2 C pz 38 0.196597 2 C pz
96 0.170708 4 C pz 100 0.164230 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.989498D-02
MO Center= -6.6D-01, -1.8D-01, 8.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.225675 1 C pz 256 -0.214895 12 N pz
285 0.191415 13 N pz 9 0.189827 1 C pz
252 -0.187884 12 N pz 227 -0.185156 10 H s
129 -0.171051 5 C pz 281 0.170167 13 N pz
343 0.161859 15 O pz 372 0.157349 16 O pz
Vector 65 Occ=0.000000D+00 E= 3.138171D-02
MO Center= 1.2D+00, 3.8D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.789187 7 C s 16 0.518396 1 C py
101 0.310216 4 C s 74 0.292078 3 C py
314 -0.282223 14 N pz 14 0.268279 1 C s
547 0.252797 23 H s 310 -0.246247 14 N pz
43 -0.225193 2 C s 191 -0.221935 7 C pz
Vector 66 Occ=0.000000D+00 E= 8.283253D-02
MO Center= -3.7D-01, 2.3D-01, -6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.384749 2 C px 188 1.290308 7 C s
257 -1.167482 12 N s 227 -1.113162 10 H s
537 -0.967544 22 H s 75 -0.795880 3 C pz
344 0.748933 15 O s 15 0.728509 1 C px
259 0.669875 12 N py 160 -0.559450 6 C px
Vector 67 Occ=0.000000D+00 E= 9.583838D-02
MO Center= 4.3D-01, 2.5D+00, -9.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.772671 7 C s 44 3.183438 2 C px
14 3.071408 1 C s 101 2.966901 4 C s
16 2.766999 1 C py 45 2.667347 2 C py
43 -2.375944 2 C s 207 2.155679 8 H s
74 1.813012 3 C py 227 1.602632 10 H s
Vector 68 Occ=0.000000D+00 E= 1.129485D-01
MO Center= -3.9D-01, 1.7D+00, -9.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.673231 7 C s 101 7.806389 4 C s
14 7.354365 1 C s 16 6.021415 1 C py
72 4.381894 3 C s 74 3.928938 3 C py
102 -3.630350 4 C px 190 3.620241 7 C py
45 3.249296 2 C py 217 3.020076 9 H s
Vector 69 Occ=0.000000D+00 E= 1.159294D-01
MO Center= 2.0D-01, 1.6D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.413057 11 H s 547 3.105079 23 H s
131 -2.379228 5 C px 315 -2.365767 14 N s
75 -2.362537 3 C pz 217 2.141680 9 H s
227 -1.863908 10 H s 160 1.848392 6 C px
132 1.701105 5 C py 286 -1.693978 13 N s
Vector 70 Occ=0.000000D+00 E= 1.256143D-01
MO Center= 6.9D-01, 5.8D-01, -7.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -4.540446 11 H s 207 -3.213755 8 H s
547 3.171348 23 H s 131 2.991444 5 C px
227 2.691628 10 H s 73 2.449390 3 C px
132 -2.447221 5 C py 286 1.903016 13 N s
315 1.780766 14 N s 103 1.581464 4 C py
Vector 71 Occ=0.000000D+00 E= 1.344260D-01
MO Center= -1.1D+00, 9.6D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -3.952894 10 H s 547 -3.665764 23 H s
217 3.458612 9 H s 75 3.189513 3 C pz
537 2.159216 22 H s 16 -2.091483 1 C py
74 -2.074609 3 C py 104 -1.919789 4 C pz
73 -1.796842 3 C px 191 -1.631153 7 C pz
Vector 72 Occ=0.000000D+00 E= 1.389196D-01
MO Center= 4.2D-01, 1.2D+00, -4.2D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.380927 10 H s 237 5.206815 11 H s
207 -3.811353 8 H s 189 3.805470 7 C px
131 -3.607601 5 C px 73 -3.443307 3 C px
547 -3.330759 23 H s 16 3.029039 1 C py
188 -2.971191 7 C s 132 2.786608 5 C py
Vector 73 Occ=0.000000D+00 E= 1.427036D-01
MO Center= 6.9D-02, 8.2D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.383115 9 H s 207 -3.158853 8 H s
188 2.182408 7 C s 191 -2.158376 7 C pz
315 -1.959201 14 N s 227 -1.930093 10 H s
17 1.721377 1 C pz 547 -1.461147 23 H s
257 -1.424476 12 N s 43 1.378436 2 C s
Vector 74 Occ=0.000000D+00 E= 1.530825D-01
MO Center= -4.1D-01, 9.5D-01, -6.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.240009 7 C s 257 -8.673679 12 N s
44 -8.175838 2 C px 16 -5.676004 1 C py
315 -5.431920 14 N s 14 -5.022001 1 C s
43 4.729667 2 C s 190 -4.066586 7 C py
101 -3.886067 4 C s 161 2.581484 6 C py
Vector 75 Occ=0.000000D+00 E= 1.689748D-01
MO Center= 1.9D-01, -1.4D+00, 7.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.833750 13 N s 103 9.213721 4 C py
188 -4.297417 7 C s 45 4.021297 2 C py
237 3.130798 11 H s 315 3.115164 14 N s
161 2.972663 6 C py 489 -2.375156 20 O s
72 -2.371158 3 C s 43 -2.245975 2 C s
Vector 76 Occ=0.000000D+00 E= 1.778693D-01
MO Center= 6.0D-01, 7.7D-01, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -9.784313 6 C px 315 8.362089 14 N s
44 -8.250517 2 C px 257 -7.437479 12 N s
227 -4.898255 10 H s 46 -3.932653 2 C pz
15 3.815507 1 C px 102 -3.613362 4 C px
161 -3.164797 6 C py 207 2.906058 8 H s
Vector 77 Occ=0.000000D+00 E= 1.791032D-01
MO Center= 6.8D-01, -2.8D-01, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.360584 7 C s 16 -10.080281 1 C py
101 -9.491353 4 C s 14 -8.472511 1 C s
257 7.127357 12 N s 45 -5.664473 2 C py
15 -5.589806 1 C px 190 -5.531395 7 C py
72 -5.330161 3 C s 74 -5.309749 3 C py
Vector 78 Occ=0.000000D+00 E= 1.870220D-01
MO Center= -9.3D-02, 8.5D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.884182 7 C s 16 11.785567 1 C py
14 10.758545 1 C s 101 10.119227 4 C s
44 8.677352 2 C px 190 6.815149 7 C py
45 6.450476 2 C py 74 4.504699 3 C py
43 -4.098310 2 C s 72 3.810243 3 C s
Vector 79 Occ=0.000000D+00 E= 1.922288D-01
MO Center= -2.1D-01, 1.9D-01, 1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.395955 7 C s 14 -12.651741 1 C s
16 -11.994845 1 C py 101 -11.915300 4 C s
45 -8.447063 2 C py 190 -8.153540 7 C py
17 6.341694 1 C pz 74 -5.881395 3 C py
286 5.640610 13 N s 72 -5.462835 3 C s
Vector 80 Occ=0.000000D+00 E= 1.978865D-01
MO Center= 2.0D-02, 1.0D+00, -4.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.526080 7 C s 101 4.757115 4 C s
14 4.066507 1 C s 286 -3.951964 13 N s
103 -3.947676 4 C py 460 -3.768083 19 O s
315 3.589664 14 N s 547 -3.466354 23 H s
72 2.751252 3 C s 45 2.731979 2 C py
Vector 81 Occ=0.000000D+00 E= 2.052083D-01
MO Center= -2.9D-02, 1.2D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.221482 7 C s 14 7.311406 1 C s
101 6.901148 4 C s 72 5.154502 3 C s
190 5.041695 7 C py 257 -4.900607 12 N s
207 -4.269659 8 H s 130 4.035893 5 C s
73 -3.676767 3 C px 45 3.483757 2 C py
Vector 82 Occ=0.000000D+00 E= 2.160280D-01
MO Center= -6.9D-02, 9.0D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.161472 7 C s 74 7.195853 3 C py
16 6.816518 1 C py 101 6.781264 4 C s
14 6.091333 1 C s 43 -4.979606 2 C s
217 4.039129 9 H s 44 3.976036 2 C px
286 -3.466971 13 N s 190 2.932443 7 C py
Vector 83 Occ=0.000000D+00 E= 2.215899D-01
MO Center= -2.6D-01, 7.5D-03, -3.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.388688 7 C s 102 -8.650123 4 C px
101 7.601824 4 C s 257 -7.419023 12 N s
14 7.177226 1 C s 160 -7.040918 6 C px
315 6.653659 14 N s 45 6.240251 2 C py
131 5.384503 5 C px 16 4.707961 1 C py
Vector 84 Occ=0.000000D+00 E= 2.228245D-01
MO Center= -7.1D-01, 1.5D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.287433 7 C s 73 -6.330013 3 C px
547 -5.766264 23 H s 286 5.094587 13 N s
15 5.028634 1 C px 101 4.873209 4 C s
14 4.688197 1 C s 103 4.671914 4 C py
132 -3.626489 5 C py 189 -3.538750 7 C px
Vector 85 Occ=0.000000D+00 E= 2.233803D-01
MO Center= 9.7D-02, 1.8D+00, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.759644 7 C s 14 9.671023 1 C s
101 9.514169 4 C s 16 7.900758 1 C py
44 7.492850 2 C px 73 -5.898255 3 C px
217 5.384944 9 H s 74 5.287869 3 C py
344 -4.593825 15 O s 72 4.466540 3 C s
Vector 86 Occ=0.000000D+00 E= 2.274430D-01
MO Center= 4.3D-01, -4.5D-01, 6.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.425712 7 C s 131 -6.748682 5 C px
74 5.814265 3 C py 237 5.485875 11 H s
16 5.407039 1 C py 101 5.379045 4 C s
315 -5.335677 14 N s 75 -4.981136 3 C pz
133 -4.599352 5 C pz 14 4.393809 1 C s
Vector 87 Occ=0.000000D+00 E= 2.354181D-01
MO Center= -1.0D+00, -2.0D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.715328 7 C s 16 7.708690 1 C py
75 -6.801870 3 C pz 257 6.326104 12 N s
14 5.959293 1 C s 101 5.873241 4 C s
547 5.842575 23 H s 74 4.508313 3 C py
190 3.679395 7 C py 73 3.625155 3 C px
Vector 88 Occ=0.000000D+00 E= 2.378227D-01
MO Center= 7.1D-02, 4.3D-01, -1.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.084790 7 C s 14 10.488425 1 C s
16 10.481097 1 C py 101 9.663525 4 C s
227 -8.116871 10 H s 74 7.606548 3 C py
15 7.318717 1 C px 190 7.316402 7 C py
191 -6.012834 7 C pz 72 5.807600 3 C s
Vector 89 Occ=0.000000D+00 E= 2.441137D-01
MO Center= 4.0D-01, -4.0D-01, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.132576 7 C s 286 -10.757141 13 N s
103 -7.829249 4 C py 16 -7.142233 1 C py
101 -6.397579 4 C s 14 -6.342199 1 C s
74 -5.830006 3 C py 257 5.155001 12 N s
75 5.089844 3 C pz 132 5.014401 5 C py
Vector 90 Occ=0.000000D+00 E= 2.448638D-01
MO Center= 6.5D-01, 1.9D-01, -8.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 5.033997 15 O s 489 4.587983 20 O s
286 4.007219 13 N s 315 -3.892126 14 N s
259 3.822510 12 N py 373 -3.794475 16 O s
191 3.740316 7 C pz 17 -3.657986 1 C pz
217 -3.616070 9 H s 162 3.196939 6 C pz
Vector 91 Occ=0.000000D+00 E= 2.492132D-01
MO Center= 4.7D-02, -4.3D-01, -1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.665070 7 C s 45 13.911663 2 C py
286 11.796898 13 N s 315 -10.723499 14 N s
103 9.049522 4 C py 14 8.363128 1 C s
101 6.569459 4 C s 190 6.310829 7 C py
75 6.124953 3 C pz 431 -5.959772 18 O s
Vector 92 Occ=0.000000D+00 E= 2.540328D-01
MO Center= 6.5D-01, 6.2D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.780217 7 C s 16 21.084889 1 C py
101 13.242789 4 C s 14 12.543234 1 C s
44 10.036544 2 C px 43 -8.369691 2 C s
315 8.340989 14 N s 257 7.608343 12 N s
74 7.260933 3 C py 189 7.260490 7 C px
Vector 93 Occ=0.000000D+00 E= 2.558530D-01
MO Center= -3.5D-03, 6.6D-01, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.476026 14 N s 489 6.440138 20 O s
160 5.931373 6 C px 103 5.623409 4 C py
75 -5.343370 3 C pz 45 5.075801 2 C py
74 -4.737927 3 C py 191 -4.667436 7 C pz
161 4.551185 6 C py 217 4.373113 9 H s
Vector 94 Occ=0.000000D+00 E= 2.664476D-01
MO Center= 3.8D-02, 3.9D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 8.957841 16 O s 257 -8.061649 12 N s
259 -7.565532 12 N py 16 -5.540582 1 C py
45 5.279759 2 C py 133 4.998596 5 C pz
315 4.947975 14 N s 162 -4.383787 6 C pz
286 4.287183 13 N s 74 -4.248184 3 C py
Vector 95 Occ=0.000000D+00 E= 2.741231D-01
MO Center= 8.4D-01, 5.8D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.316718 14 N s 188 12.336424 7 C s
257 -10.457606 12 N s 160 10.416838 6 C px
286 -8.811184 13 N s 43 7.000102 2 C s
489 5.661077 20 O s 16 -5.616696 1 C py
103 -4.883459 4 C py 131 -4.557773 5 C px
Vector 96 Occ=0.000000D+00 E= 2.791942D-01
MO Center= 3.6D-01, 1.3D+00, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.591529 7 C s 44 6.994287 2 C px
15 -6.839724 1 C px 45 5.811203 2 C py
259 -5.446644 12 N py 16 5.294229 1 C py
344 -4.572964 15 O s 317 3.837480 14 N py
373 3.481098 16 O s 258 -3.466595 12 N px
Vector 97 Occ=0.000000D+00 E= 2.823975D-01
MO Center= 5.7D-01, -6.2D-02, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -10.523593 13 N px 402 8.757668 17 O s
431 -7.349005 18 O s 102 6.775971 4 C px
131 -6.310022 5 C px 73 -6.303032 3 C px
317 5.991182 14 N py 460 -5.822355 19 O s
74 5.015581 3 C py 489 4.991841 20 O s
Vector 98 Occ=0.000000D+00 E= 2.892740D-01
MO Center= -1.7D-01, -3.5D-01, 5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.357912 1 C py 188 -12.220620 7 C s
74 11.241834 3 C py 101 8.165540 4 C s
15 5.611135 1 C px 161 -5.414976 6 C py
103 -5.369689 4 C py 45 -5.299928 2 C py
14 4.798137 1 C s 75 -4.796145 3 C pz
Vector 99 Occ=0.000000D+00 E= 2.935056D-01
MO Center= -2.2D-01, 3.7D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.412114 7 C s 257 -10.492555 12 N s
160 7.179397 6 C px 15 -6.871295 1 C px
103 -5.888857 4 C py 102 5.828258 4 C px
131 -5.638585 5 C px 161 -5.596988 6 C py
315 -5.595686 14 N s 344 5.555605 15 O s
Vector 100 Occ=0.000000D+00 E= 2.977083D-01
MO Center= -1.7D-01, -2.8D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.897473 13 N s 17 8.701522 1 C pz
45 -8.667661 2 C py 104 -7.030270 4 C pz
431 -6.630334 18 O s 133 6.283954 5 C pz
259 6.256635 12 N py 188 6.085536 7 C s
162 -6.062853 6 C pz 103 5.937788 4 C py
Vector 101 Occ=0.000000D+00 E= 2.993751D-01
MO Center= 2.2D-01, 1.0D+00, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.275234 7 C s 315 -19.545578 14 N s
16 -19.205013 1 C py 160 13.891821 6 C px
74 -13.452106 3 C py 161 12.291820 6 C py
101 -11.866829 4 C s 43 11.569795 2 C s
14 -10.476767 1 C s 103 8.269572 4 C py
Vector 102 Occ=0.000000D+00 E= 3.010083D-01
MO Center= 4.7D-01, 1.1D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.559359 6 C py 17 9.318987 1 C pz
103 8.882216 4 C py 132 -7.788935 5 C py
188 7.482310 7 C s 257 -7.051400 12 N s
46 -6.833929 2 C pz 16 -6.725688 1 C py
317 -6.669447 14 N py 44 -6.143874 2 C px
Vector 103 Occ=0.000000D+00 E= 3.074084D-01
MO Center= -1.7D-01, 7.7D-01, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -41.024180 7 C s 44 30.256489 2 C px
257 25.582583 12 N s 14 20.111529 1 C s
16 18.513380 1 C py 101 15.797256 4 C s
160 13.883294 6 C px 286 -13.107780 13 N s
74 10.476433 3 C py 190 10.226320 7 C py
Vector 104 Occ=0.000000D+00 E= 3.121951D-01
MO Center= -2.5D-01, 7.0D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -38.118435 7 C s 257 -24.483251 12 N s
45 21.548838 2 C py 101 18.319134 4 C s
14 17.961595 1 C s 44 -13.780463 2 C px
160 -13.063710 6 C px 15 12.394049 1 C px
16 11.813909 1 C py 190 11.157675 7 C py
Vector 105 Occ=0.000000D+00 E= 3.184868D-01
MO Center= 2.6D-01, 3.2D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.713577 7 C s 315 -16.910916 14 N s
103 16.798724 4 C py 161 13.056719 6 C py
286 12.880687 13 N s 160 12.592217 6 C px
460 9.618261 19 O s 317 -8.186250 14 N py
132 -8.172962 5 C py 101 7.615104 4 C s
Vector 106 Occ=0.000000D+00 E= 3.250468D-01
MO Center= 4.6D-01, 1.8D-01, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 11.485224 14 N py 287 10.924125 13 N px
161 -10.567105 6 C py 15 -10.299568 1 C px
132 9.360995 5 C py 460 -8.462983 19 O s
402 -8.187455 17 O s 131 7.935340 5 C px
489 7.765388 20 O s 102 -7.174343 4 C px
Vector 107 Occ=0.000000D+00 E= 3.287827D-01
MO Center= -3.3D-01, -1.9D-01, -5.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.418384 7 C s 16 16.978225 1 C py
101 13.397408 4 C s 14 11.430234 1 C s
190 8.089676 7 C py 45 7.607496 2 C py
43 -7.393534 2 C s 102 -7.160262 4 C px
72 7.152460 3 C s 74 7.001499 3 C py
Vector 108 Occ=0.000000D+00 E= 3.364199D-01
MO Center= 6.0D-01, -8.7D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.025337 7 C s 16 -22.673067 1 C py
286 -18.711320 13 N s 101 -18.324396 4 C s
103 -18.288954 4 C py 14 -16.830648 1 C s
45 -15.195095 2 C py 190 -10.669198 7 C py
315 9.472504 14 N s 72 -7.922448 3 C s
Vector 109 Occ=0.000000D+00 E= 3.385996D-01
MO Center= -1.7D-01, -4.8D-01, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.804597 7 C s 287 -6.445139 13 N px
15 5.720308 1 C px 45 -5.492848 2 C py
259 5.377054 12 N py 286 -4.994015 13 N s
402 4.828767 17 O s 132 -4.544621 5 C py
16 -4.410598 1 C py 431 -4.385178 18 O s
Vector 110 Occ=0.000000D+00 E= 3.426319D-01
MO Center= -4.7D-02, 2.5D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.974100 14 N s 188 -7.537308 7 C s
257 7.251316 12 N s 286 5.650606 13 N s
17 -4.961421 1 C pz 162 4.732032 6 C pz
44 4.721146 2 C px 103 4.510165 4 C py
43 -4.363809 2 C s 344 -4.353038 15 O s
Vector 111 Occ=0.000000D+00 E= 3.436479D-01
MO Center= 1.2D-01, 4.1D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -17.612757 12 N s 16 -9.707193 1 C py
188 8.541807 7 C s 44 -8.173584 2 C px
43 7.539692 2 C s 315 -6.303302 14 N s
161 6.192879 6 C py 162 4.763447 6 C pz
286 -4.532586 13 N s 159 4.454390 6 C s
Vector 112 Occ=0.000000D+00 E= 3.482831D-01
MO Center= -1.3D-01, 2.8D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.261323 2 C pz 286 -5.807693 13 N s
315 -4.915026 14 N s 17 -4.764957 1 C pz
257 -4.000238 12 N s 16 3.665580 1 C py
39 3.474417 2 C s 189 3.262334 7 C px
227 3.246762 10 H s 14 2.947316 1 C s
Vector 113 Occ=0.000000D+00 E= 3.570503D-01
MO Center= -1.7D-01, -4.3D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.271090 7 C s 44 -7.749211 2 C px
160 -6.097450 6 C px 15 5.291487 1 C px
286 -5.117524 13 N s 74 -4.101565 3 C py
14 -3.478909 1 C s 16 -3.389053 1 C py
101 -3.265598 4 C s 189 -3.241623 7 C px
Vector 114 Occ=0.000000D+00 E= 3.655131D-01
MO Center= 5.8D-01, 2.4D-01, -6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.865026 7 C s 16 12.945617 1 C py
101 8.809578 4 C s 14 6.692212 1 C s
15 6.396621 1 C px 45 5.971040 2 C py
102 -5.617997 4 C px 160 -5.425996 6 C px
17 -5.192874 1 C pz 43 -5.107749 2 C s
Vector 115 Occ=0.000000D+00 E= 3.678198D-01
MO Center= -7.3D-02, 1.8D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.125492 7 C s 44 -7.867306 2 C px
257 -6.742228 12 N s 286 -5.637121 13 N s
14 -5.619968 1 C s 16 -5.461356 1 C py
45 -4.211666 2 C py 101 -3.631518 4 C s
402 3.499435 17 O s 190 -3.108942 7 C py
Vector 116 Occ=0.000000D+00 E= 3.772500D-01
MO Center= -1.1D-01, -5.0D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.365212 13 N s 188 -6.426969 7 C s
257 -6.022527 12 N s 46 -5.941135 2 C pz
17 5.348602 1 C pz 101 5.025757 4 C s
104 4.154039 4 C pz 162 -3.890163 6 C pz
131 -3.743521 5 C px 72 3.622216 3 C s
Vector 117 Occ=0.000000D+00 E= 3.803729D-01
MO Center= -5.1D-01, 3.4D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.048410 7 C s 16 -7.543190 1 C py
44 -6.404371 2 C px 101 -4.642793 4 C s
75 4.618421 3 C pz 74 -4.273278 3 C py
317 -4.145705 14 N py 460 4.001263 19 O s
489 -3.844385 20 O s 257 -3.820498 12 N s
Vector 118 Occ=0.000000D+00 E= 3.840686D-01
MO Center= 9.1D-01, -1.5D-02, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.921082 7 C s 14 -17.050008 1 C s
101 -16.800109 4 C s 16 -15.725104 1 C py
315 10.115474 14 N s 45 -10.030497 2 C py
15 -8.855288 1 C px 72 -8.672898 3 C s
190 -8.601514 7 C py 286 7.719328 13 N s
Vector 119 Occ=0.000000D+00 E= 3.913344D-01
MO Center= 4.9D-01, -2.0D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.394611 7 C s 132 -11.086514 5 C py
14 10.470097 1 C s 101 10.380356 4 C s
16 8.689994 1 C py 161 7.624993 6 C py
74 7.339349 3 C py 103 6.987822 4 C py
72 6.009801 3 C s 44 5.892840 2 C px
Vector 120 Occ=0.000000D+00 E= 3.950926D-01
MO Center= -5.8D-01, 2.7D-02, -3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.628779 7 C s 257 -11.968358 12 N s
101 10.299232 4 C s 14 9.845389 1 C s
16 8.447626 1 C py 45 7.193776 2 C py
74 7.109689 3 C py 73 -6.091748 3 C px
103 -5.201028 4 C py 72 4.777458 3 C s
Vector 121 Occ=0.000000D+00 E= 4.020764D-01
MO Center= -1.3D-01, -5.7D-02, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -10.921902 3 C py 15 -10.705865 1 C px
160 10.640793 6 C px 103 9.765218 4 C py
45 8.620397 2 C py 131 -8.484278 5 C px
259 -8.460262 12 N py 161 8.403750 6 C py
16 -8.268659 1 C py 44 8.081510 2 C px
Vector 122 Occ=0.000000D+00 E= 4.077411D-01
MO Center= -6.9D-02, -1.9D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.945307 7 C s 45 10.595801 2 C py
14 10.314375 1 C s 103 10.306272 4 C py
161 9.604683 6 C py 132 -9.597453 5 C py
101 9.194830 4 C s 315 -7.977544 14 N s
74 -5.903147 3 C py 72 5.851451 3 C s
Vector 123 Occ=0.000000D+00 E= 4.150339D-01
MO Center= -7.0D-01, -7.7D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.385357 7 C s 16 8.909893 1 C py
257 7.824855 12 N s 287 -7.412870 13 N px
46 7.295935 2 C pz 75 -6.853151 3 C pz
15 6.234599 1 C px 43 -5.738769 2 C s
547 5.645941 23 H s 103 5.580092 4 C py
Vector 124 Occ=0.000000D+00 E= 4.174471D-01
MO Center= -8.3D-01, 4.4D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.756852 7 C s 259 -8.228262 12 N py
101 -7.262975 4 C s 15 -6.892553 1 C px
44 6.249565 2 C px 373 5.887988 16 O s
72 -5.783628 3 C s 344 -5.638524 15 O s
317 -5.610537 14 N py 160 5.309195 6 C px
Vector 125 Occ=0.000000D+00 E= 4.197236D-01
MO Center= 2.7D-01, -1.3D-01, -6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.593384 7 C s 16 -9.496584 1 C py
101 -8.188079 4 C s 14 -8.054528 1 C s
131 -7.248456 5 C px 102 6.721169 4 C px
15 -6.536445 1 C px 257 -6.323438 12 N s
72 -5.173300 3 C s 286 5.056226 13 N s
Vector 126 Occ=0.000000D+00 E= 4.248673D-01
MO Center= -1.1D-01, 4.3D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.225834 12 N s 287 7.654925 13 N px
102 -6.940876 4 C px 14 6.245756 1 C s
72 5.960571 3 C s 188 -5.511855 7 C s
16 5.329862 1 C py 431 5.192573 18 O s
317 -4.961035 14 N py 402 -4.708029 17 O s
Vector 127 Occ=0.000000D+00 E= 4.304865D-01
MO Center= 3.1D-01, 3.6D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.293328 7 C s 45 -14.657145 2 C py
16 -14.625496 1 C py 14 -13.479257 1 C s
101 -11.886618 4 C s 103 -9.375524 4 C py
102 9.028655 4 C px 17 7.270099 1 C pz
287 -7.195957 13 N px 160 7.194130 6 C px
Vector 128 Occ=0.000000D+00 E= 4.333735D-01
MO Center= 3.4D-01, -6.2D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.147759 1 C py 132 7.107597 5 C py
161 -6.212305 6 C py 44 4.922093 2 C px
257 4.876269 12 N s 237 4.278755 11 H s
289 4.272704 13 N pz 316 -4.134400 14 N px
74 4.133718 3 C py 15 -4.043057 1 C px
Vector 129 Occ=0.000000D+00 E= 4.346858D-01
MO Center= -3.2D-01, -1.0D+00, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -10.129680 4 C pz 287 -7.807565 13 N px
257 -5.925374 12 N s 75 5.919776 3 C pz
431 -5.835956 18 O s 73 -5.620124 3 C px
133 5.064583 5 C pz 258 -5.015195 12 N px
289 4.490062 13 N pz 15 -4.380485 1 C px
Vector 130 Occ=0.000000D+00 E= 4.407869D-01
MO Center= -5.0D-01, -1.5D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.799648 2 C px 160 14.111713 6 C px
15 -12.544995 1 C px 188 -10.731446 7 C s
131 -10.641897 5 C px 16 10.032925 1 C py
258 -7.610294 12 N px 101 6.171858 4 C s
316 -5.774441 14 N px 286 -5.608810 13 N s
Vector 131 Occ=0.000000D+00 E= 4.438225D-01
MO Center= 5.9D-01, 4.7D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -19.631627 1 C py 188 18.502105 7 C s
101 -9.671613 4 C s 161 8.489248 6 C py
43 7.411891 2 C s 14 -6.804434 1 C s
102 6.350030 4 C px 160 6.251443 6 C px
132 -5.441711 5 C py 74 -4.729314 3 C py
Vector 132 Occ=0.000000D+00 E= 4.481883D-01
MO Center= 2.0D-01, 4.1D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -16.049172 1 C py 15 -9.795950 1 C px
101 -7.576823 4 C s 160 6.647603 6 C px
14 -5.983302 1 C s 188 5.655267 7 C s
316 -5.179662 14 N px 10 4.989881 1 C s
43 4.898139 2 C s 547 4.788801 23 H s
Vector 133 Occ=0.000000D+00 E= 4.489588D-01
MO Center= 9.3D-02, -5.2D-01, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.805415 7 C s 131 -11.871758 5 C px
101 11.161565 4 C s 317 -10.296591 14 N py
16 9.846913 1 C py 14 9.554627 1 C s
15 9.110084 1 C px 161 8.335555 6 C py
73 -7.671824 3 C px 74 7.549323 3 C py
Vector 134 Occ=0.000000D+00 E= 4.569899D-01
MO Center= -4.9D-01, -4.4D-02, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.911999 7 C s 16 11.337288 1 C py
44 10.086974 2 C px 14 9.688202 1 C s
101 9.476219 4 C s 74 9.167515 3 C py
15 -9.053117 1 C px 160 8.067359 6 C px
259 -6.788395 12 N py 162 -6.247564 6 C pz
Vector 135 Occ=0.000000D+00 E= 4.603290D-01
MO Center= -1.7D-01, 3.5D-02, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -7.185945 1 C py 132 6.698029 5 C py
103 -6.420269 4 C py 288 6.414833 13 N py
72 -5.991121 3 C s 45 5.867007 2 C py
188 5.169892 7 C s 101 -4.991321 4 C s
286 4.927469 13 N s 317 4.861028 14 N py
Vector 136 Occ=0.000000D+00 E= 4.644460D-01
MO Center= -8.4D-01, 8.2D-02, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.900682 7 C s 44 12.572507 2 C px
73 -10.895069 3 C px 258 -8.675663 12 N px
132 8.671843 5 C py 15 -8.338828 1 C px
161 -8.053932 6 C py 14 7.082974 1 C s
344 -6.957143 15 O s 16 6.870379 1 C py
Vector 137 Occ=0.000000D+00 E= 4.674148D-01
MO Center= 7.4D-01, 4.8D-01, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.821067 7 C s 16 -13.702389 1 C py
132 -12.052876 5 C py 160 11.705662 6 C px
74 -11.033332 3 C py 103 9.567590 4 C py
161 9.312370 6 C py 102 9.095445 4 C px
15 -9.039548 1 C px 101 -8.730041 4 C s
Vector 138 Occ=0.000000D+00 E= 4.717882D-01
MO Center= -1.3D-01, 5.5D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -11.847122 2 C py 16 10.545109 1 C py
74 9.623764 3 C py 17 -7.606813 1 C pz
46 7.602300 2 C pz 103 -6.554570 4 C py
316 -6.212656 14 N px 227 6.163976 10 H s
161 -5.825666 6 C py 162 5.809911 6 C pz
Vector 139 Occ=0.000000D+00 E= 4.738291D-01
MO Center= -1.1D+00, -4.1D-02, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.641782 7 C s 16 13.537795 1 C py
101 12.752085 4 C s 45 11.594406 2 C py
14 11.059386 1 C s 259 -6.750331 12 N py
131 -6.461650 5 C px 190 5.863768 7 C py
103 5.320757 4 C py 72 4.872502 3 C s
Vector 140 Occ=0.000000D+00 E= 4.796638D-01
MO Center= 6.4D-01, 7.0D-01, 1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.037411 7 C s 317 -15.217051 14 N py
161 14.028759 6 C py 132 -11.568982 5 C py
15 10.306942 1 C px 489 -9.771191 20 O s
103 9.360041 4 C py 14 7.543725 1 C s
45 5.966236 2 C py 257 5.898139 12 N s
Vector 141 Occ=0.000000D+00 E= 4.864433D-01
MO Center= -8.5D-01, -1.4D+00, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.473623 4 C py 74 -8.429223 3 C py
44 -7.735081 2 C px 288 -7.531921 13 N py
45 7.348008 2 C py 132 -7.034876 5 C py
188 -6.997104 7 C s 101 6.004202 4 C s
259 -5.878710 12 N py 431 -5.391144 18 O s
Vector 142 Occ=0.000000D+00 E= 4.950443D-01
MO Center= 9.3D-02, -8.4D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -7.979120 6 C px 131 7.511661 5 C px
103 -7.391084 4 C py 97 -7.141193 4 C s
102 -6.995244 4 C px 75 -6.761938 3 C pz
288 6.162240 13 N py 188 -5.325130 7 C s
14 5.085020 1 C s 132 4.763072 5 C py
Vector 143 Occ=0.000000D+00 E= 4.961294D-01
MO Center= 7.6D-01, 2.2D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.936983 14 N s 103 9.912517 4 C py
45 7.516955 2 C py 259 -7.334649 12 N py
102 6.751666 4 C px 489 -6.246258 20 O s
155 6.178617 6 C s 131 -5.984316 5 C px
44 5.863179 2 C px 132 -5.832041 5 C py
Vector 144 Occ=0.000000D+00 E= 5.029275D-01
MO Center= -3.1D-01, 3.5D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -14.017976 3 C py 45 12.047018 2 C py
44 -9.497073 2 C px 73 8.272900 3 C px
287 8.193420 13 N px 259 -7.232756 12 N py
103 6.714843 4 C py 431 5.749120 18 O s
102 -5.617600 4 C px 257 -5.243123 12 N s
center of mass
--------------
x = 0.00323719 y = -0.05239112 z = 0.07083289
moments of inertia (a.u.)
------------------
3802.652711455127 -142.417474948576 -659.494685882499
-142.417474948576 3555.736366094631 171.015793461484
-659.494685882499 171.015793461484 6679.300681812359
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.000309 0.019930 0.019930 -0.040169
1 0 1 0 0.963636 0.594567 0.594567 -0.225497
1 0 0 1 -0.471518 -3.441262 -3.441262 6.411006
2 2 0 0 -107.596135 -869.700165 -869.700165 1631.804195
2 1 1 0 -1.300163 -39.581167 -39.581167 77.862170
2 1 0 1 -5.786026 -171.496271 -171.496271 337.206516
2 0 2 0 -103.507724 -948.091263 -948.091263 1792.674802
2 0 1 1 -1.175725 45.817455 45.817455 -92.810635
2 0 0 2 -72.710456 -128.115654 -128.115654 183.520852
Line search:
step= 1.00 grad=-2.2D-03 hess= 6.4D-04 energy= -960.252635 mode=downhill
new step= 1.74 predicted energy= -960.252980
--------
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 C 6.0000 0.18707274 1.35743807 -0.07626451
2 C 6.0000 -1.02276703 0.68075489 -0.24265433
3 C 6.0000 -1.17449018 -0.80559828 -0.33550831
4 C 6.0000 0.05079550 -1.47213752 0.17515406
5 C 6.0000 1.21023635 -0.82842701 0.41662462
6 C 6.0000 1.32302391 0.57125494 0.25790200
7 C 6.0000 0.32141269 2.82455849 -0.35677581
8 H 1.0000 1.19071679 2.97664152 -0.99511564
9 H 1.0000 0.53692582 3.38208279 0.55611334
10 H 1.0000 -0.57375146 3.23056632 -0.81042322
11 H 1.0000 2.07150891 -1.38576884 0.75134942
12 N 7.0000 -2.27617229 1.36074360 -0.26044592
13 N 7.0000 -0.03377902 -2.87525146 0.46789915
14 N 7.0000 2.61146005 1.11261561 0.51398989
15 O 8.0000 -3.27549122 0.71772278 -0.59720475
16 O 8.0000 -2.36024927 2.53466547 0.08896144
17 O 8.0000 1.00252371 -3.48607978 0.71659418
18 O 8.0000 -1.14740531 -3.38962741 0.46785017
19 O 8.0000 2.78367484 2.33401617 0.52586718
20 O 8.0000 3.53240329 0.32807539 0.73872389
21 O 8.0000 -1.42107833 -1.26872295 -1.66904002
22 H 1.0000 -1.64264432 -0.49684486 -2.19424931
23 H 1.0000 -2.03623384 -1.11680160 0.25510929
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1270.6999653060
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1061863454 -0.1812465814 7.2145366768
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.82531E-07
Largest S eigenvalue : 6.41532E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.83D-07 7.29D-07 9.89D-07 1.25D-06 2.60D-06 6.42D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 51559.6
Time prior to 1st pass: 51559.6
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685039
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2511545955 -2.23D+03 4.36D-04 1.20D-02 51921.6
d= 0,ls=0.0,diis 2 -960.2529208857 -1.77D-03 6.69D-05 3.38D-04 52281.0
d= 0,ls=0.0,diis 3 -960.2528931660 2.77D-05 3.99D-05 7.59D-04 52642.4
d= 0,ls=0.0,diis 4 -960.2529645978 -7.14D-05 1.28D-05 7.85D-05 53003.2
d= 0,ls=0.0,diis 5 -960.2529708630 -6.27D-06 5.60D-06 1.60D-05 53362.4
d= 0,ls=0.0,diis 6 -960.2529723261 -1.46D-06 2.14D-06 1.51D-06 53722.5
d= 0,ls=0.0,diis 7 -960.2529724669 -1.41D-07 9.47D-07 2.55D-07 54083.5
Total DFT energy = -960.252972466876
One electron energy = -3855.664756532648
Coulomb energy = 1744.922775054186
Exchange-Corr. energy = -120.210956294459
Nuclear repulsion energy = 1270.699965306045
Numeric. integr. density = 126.000004042881
Total iterative time = 2523.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011674D+01
MO Center= 3.2D-01, 2.8D+00, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565129 7 C s 176 -0.454896 7 C s
Vector 18 Occ=2.000000D+00 E=-1.144063D+00
MO Center= -7.0D-02, -3.1D+00, 5.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.393041 13 N s 423 -0.266371 18 O s
394 -0.259966 17 O s 427 -0.150372 18 O s
Vector 19 Occ=2.000000D+00 E=-1.141598D+00
MO Center= -2.5D+00, 1.5D+00, -2.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.391170 12 N s 365 -0.265557 16 O s
336 -0.258009 15 O s 369 -0.155255 16 O s
Vector 20 Occ=2.000000D+00 E=-1.140214D+00
MO Center= 2.8D+00, 1.2D+00, 5.7D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391030 14 N s 481 0.263393 20 O s
452 0.259997 19 O s
Vector 21 Occ=2.000000D+00 E=-9.650273D-01
MO Center= -1.3D-01, -3.1D+00, 4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.350393 17 O s 423 -0.342076 18 O s
398 0.247740 17 O s 427 -0.241117 18 O s
279 0.203737 13 N px
Vector 22 Occ=2.000000D+00 E=-9.591518D-01
MO Center= -2.4D+00, 1.1D+00, -3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.331223 16 O s 336 -0.323385 15 O s
369 0.236385 16 O s 340 -0.231829 15 O s
251 0.165286 12 N py 510 -0.158815 21 O s
Vector 23 Occ=2.000000D+00 E=-9.568033D-01
MO Center= 2.9D+00, 1.3D+00, 5.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.357688 19 O s 481 -0.350855 20 O s
456 0.261859 19 O s 485 -0.255198 20 O s
309 0.195481 14 N py
Vector 24 Occ=2.000000D+00 E=-9.444265D-01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.458411 21 O s 514 -0.312546 21 O s
64 -0.158092 3 C s 506 0.155897 21 O s
Vector 25 Occ=2.000000D+00 E=-8.108223D-01
MO Center= 3.5D-01, 2.1D-01, 5.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.243931 6 C s 6 -0.216908 1 C s
122 -0.186646 5 C s 35 -0.185598 2 C s
93 -0.178981 4 C s
Vector 26 Occ=2.000000D+00 E=-7.493790D-01
MO Center= -2.7D-01, -5.0D-01, 9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.274208 4 C s 35 -0.194143 2 C s
6 -0.175012 1 C s 122 0.162310 5 C s
Vector 27 Occ=2.000000D+00 E=-7.376559D-01
MO Center= 3.6D-01, 3.6D-01, 9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.247965 6 C s 35 -0.198095 2 C s
Vector 28 Occ=2.000000D+00 E=-6.698972D-01
MO Center= 1.3D-01, 1.6D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.296679 7 C s 6 -0.217112 1 C s
Vector 29 Occ=2.000000D+00 E=-6.316302D-01
MO Center= 4.6D-01, -5.3D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.208958 13 N s 122 -0.182933 5 C s
307 0.174986 14 N s 188 0.167088 7 C s
Vector 30 Occ=2.000000D+00 E=-6.111957D-01
MO Center= -4.4D-01, -4.2D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.320735 3 C s 122 -0.249661 5 C s
Vector 31 Occ=2.000000D+00 E=-5.743167D-01
MO Center= 1.2D-01, 8.7D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.276553 7 C s 6 -0.219444 1 C s
278 -0.152068 13 N s
Vector 32 Occ=2.000000D+00 E=-4.990117D-01
MO Center= 3.0D-01, 8.7D-01, 6.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.221047 14 N s 249 -0.189759 12 N s
485 -0.177767 20 O s 151 -0.175974 6 C s
481 -0.175868 20 O s 340 0.162628 15 O s
456 -0.162053 19 O s 336 0.157291 15 O s
452 -0.156925 19 O s
Vector 33 Occ=2.000000D+00 E=-4.893627D-01
MO Center= -3.1D-01, -3.7D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.195188 13 N s 369 0.175151 16 O s
398 -0.165932 17 O s 249 -0.164822 12 N s
93 -0.163981 4 C s 365 0.163678 16 O s
394 -0.158468 17 O s 427 -0.156818 18 O s
423 -0.156531 18 O s
Vector 34 Occ=2.000000D+00 E=-4.670760D-01
MO Center= 1.8D-01, -1.1D+00, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.214826 7 C s 427 0.170146 18 O s
398 0.165424 17 O s 280 0.162467 13 N py
394 0.158049 17 O s 16 -0.155611 1 C py
423 0.154644 18 O s
Vector 35 Occ=2.000000D+00 E=-4.511658D-01
MO Center= -6.1D-01, -4.1D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.143287 13 N pz 188 -0.141482 7 C s
Vector 36 Occ=2.000000D+00 E=-4.396020D-01
MO Center= 2.5D-01, 8.6D-01, 5.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.321411 7 C s 310 -0.205531 14 N pz
16 -0.202938 1 C py 252 -0.192476 12 N pz
Vector 37 Occ=2.000000D+00 E=-4.366310D-01
MO Center= 6.9D-02, -1.7D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.173621 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.311237D-01
MO Center= 1.1D+00, -1.3D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.203356 14 N pz 281 0.164668 13 N pz
Vector 39 Occ=2.000000D+00 E=-4.289315D-01
MO Center= -4.9D-01, 4.4D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.165435 12 N pz
Vector 40 Occ=2.000000D+00 E=-4.247350D-01
MO Center= 5.8D-01, -1.1D+00, 2.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.198656 17 O s 394 -0.172910 17 O s
Vector 41 Occ=2.000000D+00 E=-4.208543D-01
MO Center= -7.0D-01, -6.5D-01, 3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.258593 7 C s 340 -0.180139 15 O s
16 -0.162083 1 C py 336 -0.156009 15 O s
Vector 42 Occ=2.000000D+00 E=-4.085830D-01
MO Center= 8.7D-01, -7.5D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.156521 13 N px 427 -0.152983 18 O s
Vector 43 Occ=2.000000D+00 E=-3.983330D-01
MO Center= -1.3D+00, 6.8D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.190933 12 N py 369 0.176938 16 O s
367 0.156246 16 O py
Vector 44 Occ=2.000000D+00 E=-3.823209D-01
MO Center= 7.9D-01, 3.4D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.149034 5 C py
Vector 45 Occ=2.000000D+00 E=-3.664359D-01
MO Center= -9.1D-01, -3.4D-01, -4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.194267 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.330023D-01
MO Center= 2.8D-01, 1.9D+00, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -0.194303 9 H s 183 -0.188404 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.237009D-01
MO Center= 9.8D-03, 3.5D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.161603 3 C px 123 0.152130 5 C px
94 -0.150213 4 C px
Vector 48 Occ=2.000000D+00 E=-3.160982D-01
MO Center= -6.5D-03, 1.1D+00, -6.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.187996 7 C px 205 -0.174765 8 H s
512 0.170621 21 O py
Vector 49 Occ=2.000000D+00 E=-2.928471D-01
MO Center= 3.3D-01, 1.2D+00, -1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.169899 10 H s 153 -0.151497 6 C py
181 0.151001 7 C px
Vector 50 Occ=2.000000D+00 E=-2.631644D-01
MO Center= -9.1D-01, -2.9D-01, -8.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.247174 21 O py 516 -0.210224 21 O py
514 0.170867 21 O s 508 -0.169601 21 O py
66 0.157938 3 C py
Vector 51 Occ=2.000000D+00 E=-2.503235D-01
MO Center= 6.8D-01, 1.9D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.195313 6 C pz 125 -0.192040 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.192698D-01
MO Center= 2.5D-01, -5.4D-02, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.169263 19 O px 366 0.165909 16 O px
425 0.158273 18 O py 457 -0.158004 19 O px
396 0.157691 17 O py 370 0.154288 16 O px
Vector 53 Occ=2.000000D+00 E=-2.113347D-01
MO Center= -9.4D-01, -1.7D+00, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.232084 17 O pz 401 0.211463 17 O pz
426 -0.200373 18 O pz 257 -0.196895 12 N s
430 -0.182630 18 O pz 44 -0.162277 2 C px
393 0.156369 17 O pz
Vector 54 Occ=2.000000D+00 E=-2.096838D-01
MO Center= -5.4D-04, -4.0D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.179231 17 O py 368 -0.173669 16 O pz
286 0.166195 13 N s 400 -0.164789 17 O py
315 -0.161343 14 N s 339 0.160463 15 O pz
425 -0.159785 18 O py 372 -0.158675 16 O pz
Vector 55 Occ=2.000000D+00 E=-2.085482D-01
MO Center= -9.8D-01, -1.5D+00, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.238656 18 O pz 430 -0.215391 18 O pz
188 0.202760 7 C s 397 0.193797 17 O pz
401 0.178413 17 O pz 257 0.163594 12 N s
422 -0.160424 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.065365D-01
MO Center= 2.3D+00, 1.3D+00, 4.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.293959 20 O pz 488 -0.268959 20 O pz
455 0.258458 19 O pz 459 0.237831 19 O pz
480 -0.197779 20 O pz 451 0.173551 19 O pz
Vector 57 Occ=2.000000D+00 E=-2.027177D-01
MO Center= 4.2D-02, 1.1D+00, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.173818 20 O px 486 0.158658 20 O px
338 -0.156979 15 O py 342 -0.150672 15 O py
Vector 58 Occ=2.000000D+00 E=-1.922913D-01
MO Center= -3.0D-01, -2.4D+00, 4.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.233541 18 O py 429 0.227396 18 O py
287 0.197557 13 N px 395 -0.187667 17 O px
396 -0.187285 17 O py 400 -0.186497 17 O py
431 0.179871 18 O s 132 0.171071 5 C py
424 -0.167684 18 O px 399 -0.159329 17 O px
Vector 59 Occ=2.000000D+00 E=-1.865871D-01
MO Center= -2.3D-01, 5.5D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.208809 16 O px 370 -0.201429 16 O px
453 0.177488 19 O px 338 -0.175343 15 O py
457 0.172974 19 O px 342 -0.157144 15 O py
483 -0.154261 20 O py
Vector 60 Occ=2.000000D+00 E=-1.823766D-01
MO Center= -1.4D+00, -3.4D-01, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.308477 21 O px 515 -0.294353 21 O px
507 -0.208833 21 O px 68 0.167630 3 C s
Vector 61 Occ=2.000000D+00 E=-1.802439D-01
MO Center= 8.1D-01, 1.0D+00, 2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.230860 19 O px 457 -0.227059 19 O px
483 0.181955 20 O py 460 0.172657 19 O s
366 -0.172269 16 O px 317 -0.170564 14 N py
370 -0.166476 16 O px 487 0.160458 20 O py
449 -0.156895 19 O px
Vector 62 Occ=2.000000D+00 E=-1.749312D-01
MO Center= -9.1D-02, 3.6D-02, -9.9D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.161212 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.116350D-01
MO Center= 1.2D-01, 8.4D-02, 4.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.214801 6 C pz 158 -0.211202 6 C pz
42 0.207650 2 C pz 38 0.198377 2 C pz
96 0.169493 4 C pz 100 0.161790 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.905610D-02
MO Center= -6.4D-01, -2.4D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.224647 1 C pz 256 0.207978 12 N pz
285 -0.195292 13 N pz 9 -0.189565 1 C pz
252 0.182098 12 N pz 227 0.176483 10 H s
281 -0.173574 13 N pz 129 0.172172 5 C pz
17 -0.159881 1 C pz 343 -0.157043 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.052727D-02
MO Center= 1.2D+00, 8.1D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.807344 7 C s 16 0.540705 1 C py
101 0.304727 4 C s 74 0.294458 3 C py
314 -0.283003 14 N pz 14 0.278794 1 C s
547 0.249120 23 H s 310 -0.247059 14 N pz
191 -0.225984 7 C pz 43 -0.221818 2 C s
Vector 66 Occ=0.000000D+00 E= 8.185931D-02
MO Center= -3.6D-01, 2.0D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.301871 2 C px 188 -1.200977 7 C s
257 1.121628 12 N s 227 1.068045 10 H s
537 0.919555 22 H s 75 0.753701 3 C pz
344 -0.708742 15 O s 15 -0.665856 1 C px
259 -0.629649 12 N py 160 0.493464 6 C px
Vector 67 Occ=0.000000D+00 E= 9.552848D-02
MO Center= 4.1D-01, 2.5D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.110646 7 C s 14 -3.261943 1 C s
44 -3.197706 2 C px 16 -2.991434 1 C py
101 -2.894578 4 C s 45 -2.578661 2 C py
43 2.388880 2 C s 207 -2.140533 8 H s
74 -1.786772 3 C py 227 -1.658858 10 H s
Vector 68 Occ=0.000000D+00 E= 1.129024D-01
MO Center= -3.9D-01, 1.7D+00, -9.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.919150 7 C s 101 -7.511170 4 C s
14 -7.508457 1 C s 16 -6.169654 1 C py
72 -4.479297 3 C s 74 -3.807466 3 C py
190 -3.665389 7 C py 102 3.454160 4 C px
45 -3.125578 2 C py 217 -3.074020 9 H s
Vector 69 Occ=0.000000D+00 E= 1.159328D-01
MO Center= 2.8D-01, 1.3D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.538485 11 H s 547 2.985702 23 H s
131 -2.459441 5 C px 315 -2.368444 14 N s
75 -2.222612 3 C pz 217 2.140766 9 H s
227 -1.903832 10 H s 160 1.868738 6 C px
132 1.778654 5 C py 286 -1.746195 13 N s
Vector 70 Occ=0.000000D+00 E= 1.255400D-01
MO Center= 6.8D-01, 6.4D-01, -1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.474464 11 H s 207 3.274960 8 H s
547 -3.099464 23 H s 131 -2.914513 5 C px
227 -2.548368 10 H s 132 2.403004 5 C py
73 -2.402183 3 C px 286 -1.783060 13 N s
315 -1.647383 14 N s 189 -1.526385 7 C px
Vector 71 Occ=0.000000D+00 E= 1.343528D-01
MO Center= -1.1D+00, 7.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 3.945561 10 H s 547 3.616113 23 H s
75 -3.226609 3 C pz 217 -3.094246 9 H s
74 2.282603 3 C py 16 2.234883 1 C py
537 -2.193787 22 H s 104 1.958358 4 C pz
73 1.764587 3 C px 189 1.663698 7 C px
Vector 72 Occ=0.000000D+00 E= 1.388769D-01
MO Center= 3.6D-01, 1.1D+00, -3.7D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.152516 10 H s 237 5.189160 11 H s
207 -3.698583 8 H s 189 3.673797 7 C px
73 -3.648797 3 C px 131 -3.586288 5 C px
547 -3.550008 23 H s 188 -3.530632 7 C s
16 3.223507 1 C py 44 2.808416 2 C px
Vector 73 Occ=0.000000D+00 E= 1.418324D-01
MO Center= 6.9D-02, 1.0D+00, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.632486 9 H s 207 -3.269821 8 H s
188 2.415430 7 C s 191 -2.263962 7 C pz
227 -2.173343 10 H s 315 -2.063960 14 N s
547 -1.785637 23 H s 17 1.754300 1 C pz
43 1.457357 2 C s 16 -1.430666 1 C py
Vector 74 Occ=0.000000D+00 E= 1.531597D-01
MO Center= -3.9D-01, 9.4D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.311540 7 C s 257 -8.574643 12 N s
44 -8.001288 2 C px 16 -5.732579 1 C py
315 -5.417917 14 N s 14 -5.134362 1 C s
43 4.603389 2 C s 190 -4.083447 7 C py
101 -3.518295 4 C s 161 2.502626 6 C py
Vector 75 Occ=0.000000D+00 E= 1.687485D-01
MO Center= 1.5D-01, -1.4D+00, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.703131 13 N s 103 -9.023474 4 C py
45 -3.740802 2 C py 188 3.478159 7 C s
161 -3.003476 6 C py 237 -2.987801 11 H s
315 -2.953789 14 N s 72 2.481112 3 C s
489 2.357565 20 O s 344 2.209102 15 O s
Vector 76 Occ=0.000000D+00 E= 1.775011D-01
MO Center= 6.5D-01, 6.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.994458 6 C px 315 -7.384783 14 N s
44 6.693553 2 C px 257 5.326818 12 N s
188 -4.807478 7 C s 227 3.903332 10 H s
46 3.548625 2 C pz 14 2.970774 1 C s
161 2.894939 6 C py 207 -2.752106 8 H s
Vector 77 Occ=0.000000D+00 E= 1.785325D-01
MO Center= 6.2D-01, -1.8D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.296128 7 C s 16 10.072003 1 C py
101 8.860711 4 C s 257 -8.543967 12 N s
14 8.154297 1 C s 160 -7.285687 6 C px
44 -6.296901 2 C px 15 6.225989 1 C px
45 5.989988 2 C py 102 -5.829733 4 C px
Vector 78 Occ=0.000000D+00 E= 1.869027D-01
MO Center= -4.6D-02, 8.4D-01, 4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.279512 7 C s 16 12.625702 1 C py
14 11.506464 1 C s 101 10.200353 4 C s
44 8.615337 2 C px 190 7.167438 7 C py
45 6.503353 2 C py 74 4.488896 3 C py
72 4.235364 3 C s 43 -4.150735 2 C s
Vector 79 Occ=0.000000D+00 E= 1.920622D-01
MO Center= -2.4D-01, 2.1D-01, 1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.486560 7 C s 14 -12.359369 1 C s
16 -11.640473 1 C py 101 -10.901007 4 C s
45 -7.911997 2 C py 190 -7.848448 7 C py
17 6.411831 1 C pz 286 5.570637 13 N s
46 -5.437042 2 C pz 74 -5.299794 3 C py
Vector 80 Occ=0.000000D+00 E= 1.974727D-01
MO Center= 6.0D-02, 1.0D+00, -4.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.357704 7 C s 101 4.522955 4 C s
14 4.110747 1 C s 103 -3.906348 4 C py
286 -3.859836 13 N s 460 -3.788297 19 O s
547 -3.618821 23 H s 315 3.582557 14 N s
72 2.741587 3 C s 45 2.732403 2 C py
Vector 81 Occ=0.000000D+00 E= 2.051311D-01
MO Center= -4.6D-02, 1.3D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.971487 7 C s 14 -6.831560 1 C s
101 -6.147533 4 C s 257 5.136881 12 N s
190 -4.851505 7 C py 72 -4.834734 3 C s
207 4.267753 8 H s 130 -3.848902 5 C s
73 3.454753 3 C px 45 -3.390268 2 C py
Vector 82 Occ=0.000000D+00 E= 2.161474D-01
MO Center= -1.1D-02, 8.3D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.728907 7 C s 74 7.235480 3 C py
16 7.170885 1 C py 101 6.714882 4 C s
14 6.534946 1 C s 43 -4.853552 2 C s
217 4.022017 9 H s 44 3.790454 2 C px
190 3.225714 7 C py 286 -3.223779 13 N s
Vector 83 Occ=0.000000D+00 E= 2.212907D-01
MO Center= -2.4D-01, -7.1D-02, -3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.761042 7 C s 102 -8.595515 4 C px
257 -7.193914 12 N s 160 -7.124277 6 C px
315 6.914521 14 N s 101 6.900353 4 C s
14 6.850546 1 C s 45 5.965087 2 C py
131 5.323004 5 C px 16 4.779302 1 C py
Vector 84 Occ=0.000000D+00 E= 2.228459D-01
MO Center= -5.6D-01, 4.6D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.806543 13 N s 547 -5.359217 23 H s
15 5.223091 1 C px 73 -5.114464 3 C px
103 5.095987 4 C py 189 -3.787183 7 C px
132 -3.675207 5 C py 101 3.492592 4 C s
14 3.355469 1 C s 207 3.249945 8 H s
Vector 85 Occ=0.000000D+00 E= 2.231088D-01
MO Center= 1.4D-02, 1.6D+00, 2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.180523 7 C s 14 11.093551 1 C s
101 10.244626 4 C s 16 8.674109 1 C py
44 7.220135 2 C px 73 -6.645895 3 C px
72 5.454319 3 C s 74 5.124561 3 C py
217 4.968817 9 H s 344 -4.537064 15 O s
Vector 86 Occ=0.000000D+00 E= 2.274511D-01
MO Center= 4.9D-01, -4.3D-01, 4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.337353 7 C s 131 6.958975 5 C px
237 -5.676250 11 H s 74 -5.315679 3 C py
315 5.052067 14 N s 16 -4.917547 1 C py
73 4.743197 3 C px 101 -4.682265 4 C s
133 4.512493 5 C pz 75 4.460992 3 C pz
Vector 87 Occ=0.000000D+00 E= 2.357273D-01
MO Center= -1.0D+00, -3.1D-02, 5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.541574 7 C s 16 10.114330 1 C py
14 8.123563 1 C s 101 7.444065 4 C s
257 6.881161 12 N s 74 6.288821 3 C py
75 -5.952859 3 C pz 547 5.659559 23 H s
190 5.172643 7 C py 44 3.966844 2 C px
Vector 88 Occ=0.000000D+00 E= 2.374585D-01
MO Center= -5.9D-02, 2.7D-01, -2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.383459 7 C s 14 9.462879 1 C s
16 9.280113 1 C py 101 8.213568 4 C s
227 -7.579640 10 H s 15 6.662700 1 C px
74 6.539003 3 C py 190 6.410436 7 C py
191 -6.044543 7 C pz 72 5.551450 3 C s
Vector 89 Occ=0.000000D+00 E= 2.440847D-01
MO Center= 4.7D-01, -2.9D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.670075 7 C s 286 -9.559133 13 N s
16 -7.799000 1 C py 103 -6.851879 4 C py
14 -6.712606 1 C s 101 -6.284121 4 C s
75 5.692157 3 C pz 74 -5.649602 3 C py
237 4.926347 11 H s 131 -4.892887 5 C px
Vector 90 Occ=0.000000D+00 E= 2.447545D-01
MO Center= 5.0D-01, 1.9D-01, -1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.499646 7 C s 286 6.272820 13 N s
344 5.385563 15 O s 489 4.314183 20 O s
17 -4.307206 1 C pz 103 4.099851 4 C py
402 -3.731434 17 O s 259 3.719655 12 N py
217 -3.718583 9 H s 162 3.715115 6 C pz
Vector 91 Occ=0.000000D+00 E= 2.489709D-01
MO Center= 3.4D-02, -4.2D-01, -8.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.370364 7 C s 45 -13.652199 2 C py
286 -11.352155 13 N s 315 10.740215 14 N s
103 -8.626899 4 C py 14 -8.420786 1 C s
75 -6.418292 3 C pz 101 -6.328154 4 C s
190 -6.302351 7 C py 431 5.972563 18 O s
Vector 92 Occ=0.000000D+00 E= 2.533835D-01
MO Center= 5.5D-01, 4.8D-01, -3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.546219 7 C s 16 20.405983 1 C py
14 12.565690 1 C s 101 12.314437 4 C s
44 9.389113 2 C px 43 -7.460192 2 C s
189 7.226579 7 C px 257 7.140427 12 N s
315 6.754480 14 N s 17 -6.520959 1 C pz
Vector 93 Occ=0.000000D+00 E= 2.555630D-01
MO Center= 8.2D-02, 6.7D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.393772 14 N s 489 6.461166 20 O s
160 5.993702 6 C px 103 5.724055 4 C py
16 -5.319014 1 C py 74 -5.231154 3 C py
161 5.123683 6 C py 75 -5.113198 3 C pz
45 4.871044 2 C py 191 -4.738537 7 C pz
Vector 94 Occ=0.000000D+00 E= 2.661608D-01
MO Center= 8.0D-02, 3.0D-01, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 -8.711468 16 O s 257 7.549862 12 N s
259 7.382911 12 N py 45 -5.466988 2 C py
16 5.196881 1 C py 133 -4.927130 5 C pz
286 -4.619761 13 N s 74 4.284735 3 C py
162 4.271672 6 C pz 315 -4.249439 14 N s
Vector 95 Occ=0.000000D+00 E= 2.738229D-01
MO Center= 7.8D-01, 5.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.097128 14 N s 188 12.130841 7 C s
257 -11.065506 12 N s 160 10.498146 6 C px
286 -8.671669 13 N s 43 6.845693 2 C s
489 5.909300 20 O s 16 -5.839830 1 C py
131 -4.851119 5 C px 373 4.592659 16 O s
Vector 96 Occ=0.000000D+00 E= 2.786228D-01
MO Center= 3.8D-01, 1.5D+00, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.073675 7 C s 44 -6.089204 2 C px
15 5.717143 1 C px 45 -5.645950 2 C py
259 5.403965 12 N py 16 -5.396916 1 C py
344 4.845865 15 O s 315 -4.061074 14 N s
258 3.425211 12 N px 14 -3.400044 1 C s
Vector 97 Occ=0.000000D+00 E= 2.819425D-01
MO Center= 5.5D-01, -6.0D-02, -3.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -10.282724 13 N px 402 8.425337 17 O s
431 -7.287444 18 O s 102 6.644685 4 C px
317 6.550604 14 N py 73 -6.489613 3 C px
131 -6.455228 5 C px 460 -6.429122 19 O s
489 5.189083 20 O s 74 5.018466 3 C py
Vector 98 Occ=0.000000D+00 E= 2.890441D-01
MO Center= -2.1D-01, -3.4D-01, 4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.027886 1 C py 188 -11.835597 7 C s
74 10.790504 3 C py 101 7.626790 4 C s
15 5.702761 1 C px 45 -5.426528 2 C py
103 -5.105660 4 C py 161 -5.077929 6 C py
75 -4.856546 3 C pz 14 4.758808 1 C s
Vector 99 Occ=0.000000D+00 E= 2.929841D-01
MO Center= -3.0D-01, 4.0D-01, -6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.814687 7 C s 257 9.282166 12 N s
160 -7.293251 6 C px 15 7.086835 1 C px
161 6.287842 6 C py 102 -5.974966 4 C px
73 5.806271 3 C px 344 -5.718354 15 O s
103 5.697647 4 C py 131 5.652639 5 C px
Vector 100 Occ=0.000000D+00 E= 2.974020D-01
MO Center= 1.2D-02, -1.3D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.871053 13 N s 17 9.436208 1 C pz
45 -7.952279 2 C py 104 -7.564376 4 C pz
16 7.372109 1 C py 257 7.342071 12 N s
162 -6.932885 6 C pz 133 6.736301 5 C pz
373 -6.169561 16 O s 259 6.129427 12 N py
Vector 101 Occ=0.000000D+00 E= 2.989745D-01
MO Center= 1.5D-01, 9.2D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.208766 7 C s 315 19.145542 14 N s
16 18.499153 1 C py 160 -14.713823 6 C px
74 12.044598 3 C py 14 11.891269 1 C s
101 11.693637 4 C s 161 -10.749591 6 C py
43 -10.600970 2 C s 103 -8.442998 4 C py
Vector 102 Occ=0.000000D+00 E= 3.005814D-01
MO Center= 4.7D-01, 3.0D-03, -7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.984994 6 C py 17 9.167695 1 C pz
103 8.948805 4 C py 132 -7.937879 5 C py
16 -7.161405 1 C py 188 7.108660 7 C s
46 -6.883173 2 C pz 257 -6.710076 12 N s
317 -6.415714 14 N py 44 -5.723865 2 C px
Vector 103 Occ=0.000000D+00 E= 3.072001D-01
MO Center= -2.2D-01, 7.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.508900 7 C s 44 -30.881101 2 C px
257 -27.431366 12 N s 14 -19.532913 1 C s
16 -18.589624 1 C py 160 -14.204551 6 C px
101 -13.959555 4 C s 286 13.254069 13 N s
74 -9.933462 3 C py 315 9.863882 14 N s
Vector 104 Occ=0.000000D+00 E= 3.126586D-01
MO Center= -1.8D-01, 6.7D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.266540 7 C s 257 22.159711 12 N s
45 -21.052881 2 C py 14 -19.250441 1 C s
101 -18.427889 4 C s 16 -12.906871 1 C py
190 -11.656128 7 C py 44 11.257701 2 C px
160 10.946205 6 C px 15 -10.918011 1 C px
Vector 105 Occ=0.000000D+00 E= 3.170720D-01
MO Center= 3.1D-01, 2.7D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.192536 7 C s 315 17.057672 14 N s
103 -16.220598 4 C py 160 -13.166806 6 C px
161 -12.641179 6 C py 286 -12.538080 13 N s
460 -9.672073 19 O s 317 8.119094 14 N py
132 7.732521 5 C py 131 7.149332 5 C px
Vector 106 Occ=0.000000D+00 E= 3.245927D-01
MO Center= 4.1D-01, 2.4D-01, -2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -11.182654 14 N py 15 10.446297 1 C px
287 -10.243022 13 N px 161 10.203562 6 C py
132 -8.691880 5 C py 460 8.359346 19 O s
131 -8.007109 5 C px 188 -7.958086 7 C s
402 7.435434 17 O s 489 -7.414233 20 O s
Vector 107 Occ=0.000000D+00 E= 3.286941D-01
MO Center= -2.7D-01, -1.3D-01, 9.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.502304 7 C s 16 16.128421 1 C py
101 11.234502 4 C s 14 10.373213 1 C s
132 7.829575 5 C py 102 -7.472659 4 C px
190 7.191530 7 C py 43 -7.003887 2 C s
287 6.758144 13 N px 72 6.672801 3 C s
Vector 108 Occ=0.000000D+00 E= 3.366803D-01
MO Center= 4.7D-01, -9.5D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -44.182976 7 C s 16 24.323403 1 C py
286 19.291894 13 N s 101 18.156856 4 C s
103 18.130724 4 C py 14 17.750202 1 C s
45 15.897932 2 C py 190 11.078459 7 C py
315 -9.236454 14 N s 72 8.451675 3 C s
Vector 109 Occ=0.000000D+00 E= 3.377219D-01
MO Center= 9.3D-02, -5.4D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 6.178330 13 N px 15 -5.148859 1 C px
132 4.961130 5 C py 431 4.929055 18 O s
259 -4.415506 12 N py 402 -3.900075 17 O s
161 -3.789782 6 C py 74 -3.757797 3 C py
344 -3.553601 15 O s 315 2.948851 14 N s
Vector 110 Occ=0.000000D+00 E= 3.416182D-01
MO Center= -2.8D-02, 2.6D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.026839 14 N s 188 -7.579563 7 C s
286 5.700900 13 N s 257 5.639670 12 N s
17 -5.135665 1 C pz 162 4.754077 6 C pz
103 4.331752 4 C py 344 -4.329417 15 O s
44 4.162672 2 C px 43 -4.032978 2 C s
Vector 111 Occ=0.000000D+00 E= 3.436397D-01
MO Center= -8.9D-02, 3.7D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 17.698240 12 N s 16 10.005008 1 C py
188 -9.204718 7 C s 44 7.823938 2 C px
43 -7.545627 2 C s 315 6.363364 14 N s
161 -5.946888 6 C py 74 4.801947 3 C py
45 -4.681752 2 C py 286 4.444994 13 N s
Vector 112 Occ=0.000000D+00 E= 3.480842D-01
MO Center= -1.8D-01, 2.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.168506 2 C pz 286 -5.849846 13 N s
315 -4.326581 14 N s 17 -4.193607 1 C pz
16 3.677054 1 C py 39 3.396907 2 C s
189 3.249455 7 C px 227 3.173090 10 H s
257 -3.145952 12 N s 103 -3.092659 4 C py
Vector 113 Occ=0.000000D+00 E= 3.556843D-01
MO Center= -1.2D-01, -3.4D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.983450 7 C s 44 -7.532334 2 C px
160 -6.063395 6 C px 15 5.336999 1 C px
286 -5.179039 13 N s 14 -4.265026 1 C s
74 -4.233358 3 C py 16 -4.218640 1 C py
101 -3.894044 4 C s 315 3.338420 14 N s
Vector 114 Occ=0.000000D+00 E= 3.651711D-01
MO Center= 5.4D-01, 1.8D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.739968 7 C s 16 12.633503 1 C py
101 8.049851 4 C s 14 6.339035 1 C s
15 6.300571 1 C px 45 5.685375 2 C py
17 -5.603769 1 C pz 160 -5.461567 6 C px
102 -5.295772 4 C px 43 -4.724279 2 C s
Vector 115 Occ=0.000000D+00 E= 3.672554D-01
MO Center= -4.2D-02, 5.4D-02, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.845677 7 C s 44 7.439043 2 C px
16 7.312547 1 C py 14 6.648069 1 C s
257 6.620571 12 N s 286 4.958734 13 N s
101 4.536497 4 C s 45 4.419566 2 C py
43 -3.815285 2 C s 402 -3.659197 17 O s
Vector 116 Occ=0.000000D+00 E= 3.769720D-01
MO Center= -1.3D-01, -4.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.645509 13 N s 257 -6.633657 12 N s
46 -6.215681 2 C pz 17 5.312211 1 C pz
188 -4.350528 7 C s 101 4.208172 4 C s
104 3.976136 4 C pz 131 -3.774219 5 C px
162 -3.767332 6 C pz 72 3.215268 3 C s
Vector 117 Occ=0.000000D+00 E= 3.795930D-01
MO Center= -6.4D-01, 4.1D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.223611 7 C s 16 10.228514 1 C py
101 7.015525 4 C s 14 6.231216 1 C s
44 5.634138 2 C px 74 4.858739 3 C py
75 -4.759460 3 C pz 317 4.556618 14 N py
489 4.147187 20 O s 460 -3.951459 19 O s
Vector 118 Occ=0.000000D+00 E= 3.831376D-01
MO Center= 1.0D+00, -1.4D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.778005 7 C s 14 -17.044666 1 C s
101 -15.845573 4 C s 16 -15.401470 1 C py
315 10.070464 14 N s 45 -9.398350 2 C py
72 -8.854883 3 C s 15 -8.768267 1 C px
190 -8.438033 7 C py 286 8.188062 13 N s
Vector 119 Occ=0.000000D+00 E= 3.909846D-01
MO Center= 5.8D-01, -1.5D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.162124 7 C s 132 -11.782228 5 C py
14 9.127834 1 C s 101 8.708740 4 C s
103 8.231542 4 C py 161 8.103421 6 C py
16 7.723944 1 C py 74 5.923569 3 C py
44 5.592450 2 C px 46 5.547896 2 C pz
Vector 120 Occ=0.000000D+00 E= 3.953382D-01
MO Center= -6.8D-01, -8.6D-02, 8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.945600 7 C s 257 12.198119 12 N s
101 -9.581660 4 C s 14 -9.548363 1 C s
16 -8.204859 1 C py 74 -7.425369 3 C py
45 -6.570822 2 C py 73 5.959908 3 C px
103 4.519954 4 C py 72 -4.506210 3 C s
Vector 121 Occ=0.000000D+00 E= 4.010667D-01
MO Center= -1.1D-01, -2.4D-02, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -10.831925 6 C px 74 10.416851 3 C py
15 10.253592 1 C px 103 -9.326894 4 C py
45 -8.803026 2 C py 161 -8.586261 6 C py
131 8.571541 5 C px 259 8.571294 12 N py
16 8.250764 1 C py 44 -8.118087 2 C px
Vector 122 Occ=0.000000D+00 E= 4.065517D-01
MO Center= -6.0D-02, -1.7D-01, -8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.176126 7 C s 14 -11.059521 1 C s
45 -10.950975 2 C py 103 -9.578186 4 C py
101 -9.574587 4 C s 161 -9.345164 6 C py
132 9.010053 5 C py 315 8.525700 14 N s
72 -6.298402 3 C s 46 5.630335 2 C pz
Vector 123 Occ=0.000000D+00 E= 4.145456D-01
MO Center= -7.0D-01, -7.7D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.067278 7 C s 16 -10.190018 1 C py
15 -7.372509 1 C px 46 -7.199443 2 C pz
257 -6.979845 12 N s 287 6.728616 13 N px
75 6.427063 3 C pz 43 5.888251 2 C s
103 -5.530000 4 C py 14 -5.503789 1 C s
Vector 124 Occ=0.000000D+00 E= 4.176598D-01
MO Center= -7.4D-01, 4.2D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.658870 7 C s 259 -8.268333 12 N py
44 6.727740 2 C px 317 -6.076841 14 N py
373 5.963256 16 O s 101 -5.759223 4 C s
344 -5.691060 15 O s 72 -5.563556 3 C s
15 -5.310425 1 C px 160 4.659061 6 C px
Vector 125 Occ=0.000000D+00 E= 4.192341D-01
MO Center= 3.2D-01, -9.4D-02, -3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.805562 7 C s 16 -9.538176 1 C py
14 -8.525211 1 C s 101 -8.128669 4 C s
131 -7.159729 5 C px 15 -6.791303 1 C px
257 -6.639096 12 N s 102 6.509340 4 C px
72 -5.532274 3 C s 286 5.520860 13 N s
Vector 126 Occ=0.000000D+00 E= 4.250075D-01
MO Center= -1.3D-01, 4.3D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.614148 12 N s 287 8.295574 13 N px
188 -7.958587 7 C s 102 -7.286878 4 C px
14 6.937560 1 C s 16 6.640676 1 C py
72 6.220256 3 C s 431 5.665826 18 O s
317 -5.490003 14 N py 101 5.263797 4 C s
Vector 127 Occ=0.000000D+00 E= 4.297680D-01
MO Center= 2.6D-01, 3.1D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.024627 7 C s 16 13.552330 1 C py
45 13.282668 2 C py 14 12.009452 1 C s
101 9.851969 4 C s 103 8.502019 4 C py
102 -8.158060 4 C px 287 7.502865 13 N px
17 -7.419320 1 C pz 160 -7.173654 6 C px
Vector 128 Occ=0.000000D+00 E= 4.322568D-01
MO Center= 3.8D-01, -2.3D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.157442 1 C py 132 7.295580 5 C py
257 7.078708 12 N s 161 -6.597271 6 C py
45 -5.432705 2 C py 287 4.678981 13 N px
237 4.409469 11 H s 74 3.842699 3 C py
43 -3.769643 2 C s 316 -3.691760 14 N px
Vector 129 Occ=0.000000D+00 E= 4.343472D-01
MO Center= -4.7D-01, -1.2D+00, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -10.968034 4 C pz 75 5.916209 3 C pz
289 5.768986 13 N pz 15 -5.686116 1 C px
258 -5.618024 12 N px 44 5.352062 2 C px
73 -5.247983 3 C px 257 -5.075489 12 N s
287 -4.986776 13 N px 133 4.528292 5 C pz
Vector 130 Occ=0.000000D+00 E= 4.410921D-01
MO Center= -4.0D-01, -1.5D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.422498 2 C px 160 13.761543 6 C px
188 -12.969689 7 C s 15 -12.717444 1 C px
16 11.668214 1 C py 131 -10.015749 5 C px
258 -7.317682 12 N px 101 6.699070 4 C s
286 -6.474462 13 N s 316 -6.369452 14 N px
Vector 131 Occ=0.000000D+00 E= 4.425605D-01
MO Center= 5.7D-01, 4.4D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.954154 1 C py 188 -18.897742 7 C s
101 9.090836 4 C s 161 -7.535475 6 C py
160 -7.279386 6 C px 14 7.148242 1 C s
43 -7.130167 2 C s 102 -5.782865 4 C px
15 5.388064 1 C px 132 4.883499 5 C py
Vector 132 Occ=0.000000D+00 E= 4.474974D-01
MO Center= 2.9D-01, -5.7D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.197710 7 C s 131 13.403134 5 C px
16 -12.359019 1 C py 101 -11.969292 4 C s
14 -10.711996 1 C s 317 10.192552 14 N py
73 9.103251 3 C px 15 -8.376206 1 C px
287 8.177777 13 N px 74 -8.149593 3 C py
Vector 133 Occ=0.000000D+00 E= 4.483404D-01
MO Center= 8.2D-02, 3.8D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -13.563001 1 C py 15 -6.720577 1 C px
101 -5.589097 4 C s 160 5.451231 6 C px
547 5.149779 23 H s 14 -4.771632 1 C s
161 4.726111 6 C py 10 4.691030 1 C s
216 4.301811 9 H s 316 -4.096792 14 N px
Vector 134 Occ=0.000000D+00 E= 4.568659D-01
MO Center= -5.3D-01, -1.1D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.510554 7 C s 16 -11.952292 1 C py
14 -9.812397 1 C s 44 -9.660926 2 C px
74 -9.473336 3 C py 15 9.113974 1 C px
101 -9.028510 4 C s 160 -7.709324 6 C px
259 6.259311 12 N py 162 6.082500 6 C pz
Vector 135 Occ=0.000000D+00 E= 4.596548D-01
MO Center= -6.8D-02, 3.9D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.296363 5 C py 103 -7.663597 4 C py
317 6.161659 14 N py 288 5.926622 13 N py
15 -5.397270 1 C px 16 -5.307776 1 C py
72 -5.207001 3 C s 286 5.044854 13 N s
45 4.696649 2 C py 189 4.618460 7 C px
Vector 136 Occ=0.000000D+00 E= 4.637206D-01
MO Center= -9.1D-01, -2.1D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -11.583260 2 C px 188 10.709283 7 C s
73 10.163037 3 C px 15 8.465882 1 C px
258 8.417219 12 N px 344 6.293604 15 O s
161 5.371599 6 C py 14 -5.365339 1 C s
132 -5.120613 5 C py 547 5.018369 23 H s
Vector 137 Occ=0.000000D+00 E= 4.669663D-01
MO Center= 8.0D-01, 3.1D-01, 7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.531513 7 C s 16 -13.541566 1 C py
132 -13.274479 5 C py 160 11.316400 6 C px
74 -10.534234 3 C py 161 10.370002 6 C py
103 10.241384 4 C py 102 8.411532 4 C px
101 -7.862417 4 C s 15 -7.359862 1 C px
Vector 138 Occ=0.000000D+00 E= 4.712205D-01
MO Center= -2.6D-01, 6.3D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -14.061051 2 C py 74 9.461366 3 C py
16 8.948902 1 C py 46 8.146927 2 C pz
17 -7.746069 1 C pz 103 -7.112692 4 C py
227 6.278623 10 H s 162 6.103587 6 C pz
161 -5.929413 6 C py 316 -5.556126 14 N px
Vector 139 Occ=0.000000D+00 E= 4.736255D-01
MO Center= -9.8D-01, -2.3D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.740931 7 C s 16 -15.180912 1 C py
101 -12.300716 4 C s 14 -11.028815 1 C s
45 -9.267234 2 C py 131 6.080560 5 C px
259 5.777467 12 N py 73 5.710846 3 C px
75 5.366136 3 C pz 190 -5.332945 7 C py
Vector 140 Occ=0.000000D+00 E= 4.792134D-01
MO Center= 6.4D-01, 6.6D-01, 1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.252807 7 C s 317 14.597087 14 N py
161 -13.255231 6 C py 132 10.606726 5 C py
15 -10.135037 1 C px 489 9.675497 20 O s
103 -8.550347 4 C py 14 -8.107891 1 C s
257 -6.123404 12 N s 101 -5.727401 4 C s
Vector 141 Occ=0.000000D+00 E= 4.856381D-01
MO Center= -7.1D-01, -1.2D+00, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.852876 4 C py 74 -10.304634 3 C py
45 8.920428 2 C py 132 -8.736617 5 C py
44 -8.574434 2 C px 288 -7.426119 13 N py
188 -6.674665 7 C s 259 -6.498635 12 N py
161 6.350807 6 C py 317 -6.190245 14 N py
Vector 142 Occ=0.000000D+00 E= 4.935770D-01
MO Center= -1.3D-01, -6.7D-01, -6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 8.229589 4 C px 131 -8.086224 5 C px
160 8.016310 6 C px 103 7.721106 4 C py
75 7.201529 3 C pz 97 6.957890 4 C s
288 -6.267997 13 N py 15 -6.003064 1 C px
188 5.760205 7 C s 132 -5.519087 5 C py
Vector 143 Occ=0.000000D+00 E= 4.951069D-01
MO Center= 8.7D-01, 2.8D-02, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.977985 14 N s 103 -7.714534 4 C py
45 -7.570686 2 C py 259 7.394096 12 N py
155 -6.616479 6 C s 316 -6.426690 14 N px
489 6.067865 20 O s 460 5.588177 19 O s
189 -5.545219 7 C px 74 5.253366 3 C py
Vector 144 Occ=0.000000D+00 E= 5.020818D-01
MO Center= -3.6D-01, 4.9D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -13.395011 3 C py 45 9.910100 2 C py
73 7.398678 3 C px 259 -7.158092 12 N py
44 -6.258441 2 C px 103 5.556882 4 C py
287 5.346294 13 N px 431 5.061759 18 O s
257 -4.961207 12 N s 373 4.824675 16 O s
center of mass
--------------
x = 0.00265608 y = -0.05204066 z = 0.07786343
moments of inertia (a.u.)
------------------
3797.081562093791 -142.251703724866 -647.969400773143
-142.251703724866 3575.709951852949 172.188526012039
-647.969400773143 172.188526012039 6680.593822833913
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 0.027605 0.066896 0.066896 -0.106186
1 0 1 0 0.957451 0.569349 0.569349 -0.181247
1 0 0 1 -0.478373 -3.846455 -3.846455 7.214537
2 2 0 0 -107.609260 -873.027231 -873.027231 1638.445201
2 1 1 0 -1.247312 -39.485998 -39.485998 77.724683
2 1 0 1 -5.598324 -168.574916 -168.574916 331.551508
2 0 2 0 -103.247537 -944.924365 -944.924365 1786.601193
2 0 1 1 -1.276732 46.141870 46.141870 -93.560471
2 0 0 2 -72.987485 -129.963521 -129.963521 186.939556
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.353516 2.565186 -0.144119 0.002639 0.001414 0.003501
2 C -1.932749 1.286440 -0.458550 -0.002222 -0.001854 -0.004778
3 C -2.219465 -1.522360 -0.634019 0.001178 0.002723 -0.003230
4 C 0.095990 -2.781937 0.330993 0.000872 -0.000321 -0.003414
5 C 2.287015 -1.565500 0.787306 0.000307 -0.000679 0.001493
6 C 2.500153 1.079515 0.487364 0.003448 0.002146 0.002417
7 C 0.607382 5.337642 -0.674209 -0.001359 -0.001188 -0.001931
8 H 2.250128 5.625037 -1.880496 0.000392 -0.000063 0.000405
9 H 1.014643 6.391210 1.050902 0.001571 -0.000050 0.000334
10 H -1.084233 6.104885 -1.531478 -0.000263 0.000665 0.000376
11 H 3.914584 -2.618723 1.419845 0.000416 -0.000336 -0.000439
12 N -4.301342 2.571433 -0.492171 0.000113 0.000783 0.000989
13 N -0.063833 -5.433437 0.884201 -0.001211 -0.002567 -0.000130
14 N 4.934944 2.102539 0.971300 0.000178 -0.002101 0.000399
15 O -6.189781 1.356299 -1.128553 -0.003078 0.002652 0.001533
16 O -4.460224 4.789823 0.168113 -0.000830 -0.005509 -0.002530
17 O 1.894495 -6.587736 1.354167 0.003454 0.001688 -0.000067
18 O -2.168282 -6.405467 0.884109 -0.003755 -0.000149 0.000235
19 O 5.260383 4.410651 0.993745 0.001153 0.001379 -0.000046
20 O 6.675274 0.619973 1.395986 -0.002743 0.001428 -0.000280
21 O -2.685449 -2.397539 -3.154028 -0.003725 -0.001736 0.007071
22 H -3.104148 -0.938901 -4.146530 0.002210 0.001767 -0.000853
23 H -3.847924 -2.110449 0.482087 0.001253 -0.000092 -0.001056
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1100.44 |
----------------------------------------
| WALL | 0.29 | 1106.71 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -960.25297247 -1.9D-03 0.00593 0.00130 0.05426 0.21613 55669.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39617 0.00514
2 Stretch 1 6 1.42131 0.00065
3 Stretch 1 7 1.49973 -0.00044
4 Stretch 2 3 1.49696 -0.00209
5 Stretch 2 12 1.42609 0.00235
6 Stretch 3 4 1.48539 0.00061
7 Stretch 3 21 1.43304 -0.00554
8 Stretch 3 23 1.09008 -0.00154
9 Stretch 4 5 1.34795 0.00195
10 Stretch 4 13 1.43582 0.00110
11 Stretch 5 6 1.41316 0.00153
12 Stretch 5 11 1.07910 0.00037
13 Stretch 6 14 1.42082 -0.00100
14 Stretch 7 8 1.08917 0.00007
15 Stretch 7 9 1.09117 0.00056
16 Stretch 7 10 1.08257 0.00031
17 Stretch 12 15 1.23512 0.00069
18 Stretch 12 16 1.22770 -0.00593
19 Stretch 13 17 1.22837 0.00206
20 Stretch 13 18 1.22668 0.00347
21 Stretch 14 19 1.23354 0.00153
22 Stretch 14 20 1.23051 -0.00301
23 Stretch 21 22 0.95955 0.00138
24 Bend 1 2 3 125.20166 -0.00032
25 Bend 1 2 12 122.14057 0.00104
26 Bend 1 6 5 120.69588 -0.00102
27 Bend 1 6 14 123.80577 0.00068
28 Bend 1 7 8 108.52455 -0.00024
29 Bend 1 7 9 111.16435 -0.00031
30 Bend 1 7 10 111.78945 0.00062
31 Bend 2 1 6 116.90363 -0.00003
32 Bend 2 1 7 121.96923 0.00080
33 Bend 2 3 4 109.91468 0.00091
34 Bend 2 3 21 113.33140 0.00030
35 Bend 2 3 23 109.26753 -0.00036
36 Bend 2 12 15 117.79294 0.00282
37 Bend 2 12 16 120.83548 -0.00057
38 Bend 3 2 12 112.55608 -0.00075
39 Bend 3 4 5 123.83671 0.00061
40 Bend 3 4 13 117.38806 -0.00016
41 Bend 3 21 22 106.80455 -0.00056
42 Bend 4 3 21 108.47204 -0.00040
43 Bend 4 3 23 109.73850 0.00000
44 Bend 4 5 6 121.43442 -0.00003
45 Bend 4 5 11 119.69868 -0.00003
46 Bend 4 13 17 118.52402 -0.00211
47 Bend 4 13 18 117.59624 0.00023
48 Bend 5 4 13 118.73835 -0.00046
49 Bend 5 6 14 115.43700 0.00034
50 Bend 6 1 7 120.89699 -0.00077
51 Bend 6 5 11 118.86181 0.00006
52 Bend 6 14 19 120.37182 0.00102
53 Bend 6 14 20 117.94882 -0.00092
54 Bend 8 7 9 105.14971 -0.00032
55 Bend 8 7 10 111.22337 0.00011
56 Bend 9 7 10 108.80047 0.00008
57 Bend 15 12 16 121.33213 -0.00225
58 Bend 17 13 18 123.87494 0.00188
59 Bend 19 14 20 121.67193 -0.00011
60 Bend 21 3 23 106.01544 -0.00052
61 Torsion 1 2 3 4 17.01390 -0.00055
62 Torsion 1 2 3 21 -104.53754 -0.00091
63 Torsion 1 2 3 23 137.48885 -0.00021
64 Torsion 1 2 12 15 170.08113 0.00089
65 Torsion 1 2 12 16 -12.17354 0.00062
66 Torsion 1 6 5 4 4.27416 -0.00043
67 Torsion 1 6 5 11 -174.90267 -0.00042
68 Torsion 1 6 14 19 3.98403 -0.00006
69 Torsion 1 6 14 20 -176.99140 -0.00011
70 Torsion 2 1 6 5 -0.31747 0.00027
71 Torsion 2 1 6 14 -177.33667 0.00007
72 Torsion 2 1 7 8 -130.39000 -0.00007
73 Torsion 2 1 7 9 114.44132 0.00063
74 Torsion 2 1 7 10 -7.35786 0.00031
75 Torsion 2 3 4 5 -12.60911 0.00027
76 Torsion 2 3 4 13 165.14938 -0.00007
77 Torsion 2 3 21 22 -13.17943 0.00134
78 Torsion 3 2 1 6 -11.33689 0.00016
79 Torsion 3 2 1 7 163.19492 0.00004
80 Torsion 3 2 12 15 -13.40789 0.00040
81 Torsion 3 2 12 16 164.33744 0.00012
82 Torsion 3 4 5 6 3.18807 -0.00022
83 Torsion 3 4 5 11 -177.64187 -0.00022
84 Torsion 3 4 13 17 170.30384 0.00011
85 Torsion 3 4 13 18 -10.46215 -0.00017
86 Torsion 4 3 2 12 -159.37045 -0.00010
87 Torsion 4 3 21 22 -135.53601 0.00027
88 Torsion 4 5 6 14 -178.46837 -0.00023
89 Torsion 5 4 3 21 111.80308 0.00097
90 Torsion 5 4 3 23 -132.79898 0.00014
91 Torsion 5 4 13 17 -11.81952 -0.00019
92 Torsion 5 4 13 18 167.41449 -0.00047
93 Torsion 5 6 1 7 -174.91166 0.00029
94 Torsion 5 6 14 19 -173.17777 -0.00021
95 Torsion 5 6 14 20 5.84680 -0.00026
96 Torsion 6 1 2 12 164.71920 -0.00041
97 Torsion 6 1 7 8 43.92651 -0.00014
98 Torsion 6 1 7 9 -71.24218 0.00056
99 Torsion 6 1 7 10 166.95865 0.00024
100 Torsion 6 5 4 13 -174.54206 0.00012
101 Torsion 7 1 2 12 -20.74899 -0.00052
102 Torsion 7 1 6 14 8.06915 0.00009
103 Torsion 11 5 4 13 4.62800 0.00012
104 Torsion 11 5 6 14 2.35479 -0.00023
105 Torsion 12 2 3 21 79.07811 -0.00045
106 Torsion 12 2 3 23 -38.89550 0.00025
107 Torsion 13 4 3 21 -70.43843 0.00063
108 Torsion 13 4 3 23 44.95951 -0.00020
109 Torsion 22 21 3 23 106.66721 0.00073
Restricting large step in mode 1 eval= 2.3D-03 step=-6.7D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.93839E-07
Largest S eigenvalue : 6.68579E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.94D-07 7.65D-07 9.89D-07 1.32D-06 2.68D-06 6.69D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 55228.9
Time prior to 1st pass: 55228.9
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685039
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2509108167 -2.23D+03 5.54D-04 1.89D-02 55573.5
d= 0,ls=0.0,diis 2 -960.2537485723 -2.84D-03 7.64D-05 4.82D-04 55934.2
d= 0,ls=0.0,diis 3 -960.2536696959 7.89D-05 4.91D-05 1.60D-03 56294.9
d= 0,ls=0.0,diis 4 -960.2538108916 -1.41D-04 1.46D-05 8.36D-05 56655.4
d= 0,ls=0.0,diis 5 -960.2538177379 -6.85D-06 5.52D-06 1.74D-05 57015.6
d= 0,ls=0.0,diis 6 -960.2538194536 -1.72D-06 1.92D-06 8.46D-07 57374.8
d= 0,ls=0.0,diis 7 -960.2538195374 -8.39D-08 7.60D-07 1.80D-07 57734.9
Total DFT energy = -960.253819537439
One electron energy = -3856.276866520714
Coulomb energy = 1745.220645830953
Exchange-Corr. energy = -120.209746136141
Nuclear repulsion energy = 1271.012147288463
Numeric. integr. density = 125.999978222903
Total iterative time = 2506.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011739D+01
MO Center= 3.1D-01, 2.8D+00, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565130 7 C s 176 -0.454899 7 C s
Vector 18 Occ=2.000000D+00 E=-1.145321D+00
MO Center= -8.6D-02, -3.1D+00, 5.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.393241 13 N s 423 0.267830 18 O s
394 0.259219 17 O s 427 0.151140 18 O s
Vector 19 Occ=2.000000D+00 E=-1.140244D+00
MO Center= -2.3D+00, 1.5D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.386135 12 N s 336 0.258132 15 O s
365 0.257437 16 O s
Vector 20 Occ=2.000000D+00 E=-1.139796D+00
MO Center= 2.7D+00, 1.2D+00, 5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.384720 14 N s 452 -0.258877 19 O s
481 -0.256651 20 O s
Vector 21 Occ=2.000000D+00 E=-9.649542D-01
MO Center= -1.2D-01, -3.1D+00, 5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.352895 17 O s 423 0.342165 18 O s
398 -0.248744 17 O s 427 0.240538 18 O s
279 -0.204534 13 N px
Vector 22 Occ=2.000000D+00 E=-9.593649D-01
MO Center= -2.4D+00, 1.2D+00, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.339909 16 O s 336 -0.326331 15 O s
369 0.241841 16 O s 340 -0.233508 15 O s
251 0.166385 12 N py
Vector 23 Occ=2.000000D+00 E=-9.564655D-01
MO Center= 2.9D+00, 1.2D+00, 5.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.355457 19 O s 481 0.353984 20 O s
456 -0.260313 19 O s 485 0.256780 20 O s
309 -0.194680 14 N py
Vector 24 Occ=2.000000D+00 E=-9.436001D-01
MO Center= -1.5D+00, -8.1D-01, -1.3D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.465882 21 O s 514 0.317772 21 O s
64 0.161185 3 C s 506 -0.158428 21 O s
Vector 25 Occ=2.000000D+00 E=-8.114366D-01
MO Center= 3.4D-01, 2.0D-01, 4.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.242861 6 C s 6 0.216169 1 C s
122 0.187258 5 C s 35 0.185642 2 C s
93 0.180411 4 C s
Vector 26 Occ=2.000000D+00 E=-7.500186D-01
MO Center= -2.7D-01, -5.0D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.274307 4 C s 35 -0.193687 2 C s
6 -0.176919 1 C s 122 0.161170 5 C s
Vector 27 Occ=2.000000D+00 E=-7.376906D-01
MO Center= 3.7D-01, 3.6D-01, 9.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.249724 6 C s 35 -0.197846 2 C s
Vector 28 Occ=2.000000D+00 E=-6.697059D-01
MO Center= 1.1D-01, 1.6D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.297792 7 C s 6 0.216208 1 C s
Vector 29 Occ=2.000000D+00 E=-6.320526D-01
MO Center= 4.4D-01, -5.1D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207987 13 N s 122 0.179639 5 C s
307 -0.175544 14 N s 188 -0.164929 7 C s
Vector 30 Occ=2.000000D+00 E=-6.116623D-01
MO Center= -4.1D-01, -4.2D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.320046 3 C s 122 0.252377 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746847D-01
MO Center= 1.1D-01, 8.8D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.276823 7 C s 6 0.219243 1 C s
278 0.151357 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991065D-01
MO Center= 2.6D-01, 8.9D-01, 6.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.218784 14 N s 249 -0.193711 12 N s
485 -0.176567 20 O s 481 -0.175041 20 O s
151 -0.174828 6 C s 340 0.166197 15 O s
336 0.160138 15 O s 456 -0.159710 19 O s
452 -0.154302 19 O s
Vector 33 Occ=2.000000D+00 E=-4.895114D-01
MO Center= -2.7D-01, -3.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.193840 13 N s 369 -0.172302 16 O s
93 0.165481 4 C s 398 0.164061 17 O s
365 -0.162138 16 O s 249 0.161879 12 N s
394 0.156935 17 O s 427 0.155563 18 O s
423 0.155415 18 O s
Vector 34 Occ=2.000000D+00 E=-4.672339D-01
MO Center= 1.7D-01, -1.2D+00, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.202992 7 C s 427 0.174133 18 O s
398 0.169268 17 O s 280 0.163290 13 N py
394 0.162230 17 O s 423 0.158271 18 O s
Vector 35 Occ=2.000000D+00 E=-4.516559D-01
MO Center= -6.1D-01, -4.1D-01, -2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.159610 7 C s
Vector 36 Occ=2.000000D+00 E=-4.391245D-01
MO Center= 5.1D-01, 8.5D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.327452 7 C s 310 0.220079 14 N pz
16 0.210577 1 C py 252 0.179672 12 N pz
Vector 37 Occ=2.000000D+00 E=-4.367631D-01
MO Center= -1.8D-01, -3.3D-01, 2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.185123 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.307120D-01
MO Center= 1.1D+00, 8.0D-02, 3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.206828 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.282470D-01
MO Center= -4.3D-01, 3.3D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.153958 12 N pz
Vector 40 Occ=2.000000D+00 E=-4.250677D-01
MO Center= 5.2D-01, -9.1D-01, 2.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.191584 17 O s 394 0.166847 17 O s
Vector 41 Occ=2.000000D+00 E=-4.210217D-01
MO Center= -7.1D-01, -7.4D-01, 4.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.252099 7 C s 340 0.176155 15 O s
16 0.160985 1 C py 336 0.152482 15 O s
Vector 42 Occ=2.000000D+00 E=-4.083699D-01
MO Center= 8.7D-01, -7.5D-01, 4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.156557 13 N px 427 -0.152914 18 O s
Vector 43 Occ=2.000000D+00 E=-3.990482D-01
MO Center= -1.2D+00, 6.8D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.190696 12 N py 369 -0.176511 16 O s
367 -0.151720 16 O py
Vector 44 Occ=2.000000D+00 E=-3.823490D-01
MO Center= 7.7D-01, 3.3D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.147675 5 C py
Vector 45 Occ=2.000000D+00 E=-3.666120D-01
MO Center= -8.8D-01, -3.2D-01, -4.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.189366 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.330556D-01
MO Center= 2.9D-01, 2.0D+00, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -0.197907 9 H s 183 -0.194165 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.229919D-01
MO Center= -1.6D-02, 2.4D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.166862 3 C px 123 0.157794 5 C px
94 -0.155463 4 C px
Vector 48 Occ=2.000000D+00 E=-3.161149D-01
MO Center= -6.0D-03, 1.2D+00, -6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179544 7 C px 205 -0.178595 8 H s
512 0.171836 21 O py
Vector 49 Occ=2.000000D+00 E=-2.930862D-01
MO Center= 3.2D-01, 1.2D+00, -1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.171302 10 H s 181 -0.155080 7 C px
Vector 50 Occ=2.000000D+00 E=-2.638397D-01
MO Center= -8.8D-01, -2.9D-01, -8.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.242952 21 O py 516 0.205709 21 O py
514 -0.171325 21 O s 508 0.166823 21 O py
66 -0.157702 3 C py
Vector 51 Occ=2.000000D+00 E=-2.507714D-01
MO Center= 6.7D-01, 1.7D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.194915 6 C pz 125 -0.191865 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.194755D-01
MO Center= 3.2D-01, -1.7D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.170895 19 O px 425 0.164655 18 O py
396 0.162183 17 O py 366 0.161849 16 O px
457 -0.159590 19 O px 370 0.150418 16 O px
Vector 53 Occ=2.000000D+00 E=-2.113363D-01
MO Center= -1.2D+00, -1.2D+00, 7.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.213950 12 N s 397 -0.208593 17 O pz
401 -0.190025 17 O pz 44 0.183159 2 C px
426 0.174678 18 O pz 430 0.159573 18 O pz
Vector 54 Occ=2.000000D+00 E=-2.101786D-01
MO Center= -6.3D-02, -5.2D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.183468 17 O py 368 -0.169682 16 O pz
400 -0.167713 17 O py 425 -0.164153 18 O py
286 0.162921 13 N s 372 -0.154406 16 O pz
315 -0.152164 14 N s 339 0.151621 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.088377D-01
MO Center= -9.0D-01, -1.8D+00, 2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.255409 18 O pz 430 0.230849 18 O pz
397 -0.221394 17 O pz 401 -0.203254 17 O pz
188 -0.181210 7 C s 422 0.171593 18 O pz
257 -0.157654 12 N s
Vector 56 Occ=2.000000D+00 E=-2.067235D-01
MO Center= 2.4D+00, 1.3D+00, 4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.294141 20 O pz 488 0.268943 20 O pz
455 -0.254597 19 O pz 459 -0.234295 19 O pz
480 0.197950 20 O pz 451 -0.170913 19 O pz
188 -0.156186 7 C s 315 0.154688 14 N s
Vector 57 Occ=2.000000D+00 E=-2.028183D-01
MO Center= 1.8D-01, 1.1D+00, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.175035 20 O px 486 0.159154 20 O px
338 -0.156768 15 O py 342 -0.150664 15 O py
Vector 58 Occ=2.000000D+00 E=-1.921563D-01
MO Center= -4.1D-01, -2.2D+00, 3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.231153 18 O py 429 -0.224417 18 O py
287 -0.190473 13 N px 395 0.187443 17 O px
400 0.176352 17 O py 396 0.176152 17 O py
431 -0.172712 18 O s 132 -0.163713 5 C py
424 0.160679 18 O px 399 0.159286 17 O px
Vector 59 Occ=2.000000D+00 E=-1.872189D-01
MO Center= -5.3D-01, 6.4D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.232769 16 O px 370 0.224274 16 O px
338 0.192360 15 O py 342 0.171799 15 O py
453 -0.161865 19 O px 362 0.158109 16 O px
457 -0.157438 19 O px
Vector 60 Occ=2.000000D+00 E=-1.832504D-01
MO Center= -1.6D+00, -4.0D-01, -9.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.315213 21 O px 515 -0.300247 21 O px
507 -0.213368 21 O px 68 0.159475 3 C s
366 0.152051 16 O px
Vector 61 Occ=2.000000D+00 E=-1.807095D-01
MO Center= 1.4D+00, 1.0D+00, 3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.254942 19 O px 457 -0.250118 19 O px
483 0.213349 20 O py 487 0.188992 20 O py
460 0.186305 19 O s 317 -0.186274 14 N py
449 -0.173160 19 O px
Vector 62 Occ=2.000000D+00 E=-1.747780D-01
MO Center= -1.2D-01, -1.4D-01, 3.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.162821 4 C pz 38 -0.155200 2 C pz
Vector 63 Occ=2.000000D+00 E=-1.119851D-01
MO Center= 1.2D-01, 8.0D-02, 4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.214708 6 C pz 158 0.210701 6 C pz
42 -0.205093 2 C pz 38 -0.198562 2 C pz
96 -0.169465 4 C pz 100 -0.159584 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.886994D-02
MO Center= -6.9D-01, -1.3D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.226751 1 C pz 256 -0.212565 12 N pz
9 0.192090 1 C pz 285 0.187097 13 N pz
252 -0.186270 12 N pz 227 -0.178523 10 H s
17 0.173174 1 C pz 129 -0.167371 5 C pz
281 0.166123 13 N pz 343 0.161034 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.051547D-02
MO Center= 1.2D+00, -9.6D-03, 4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.847076 7 C s 16 0.571679 1 C py
101 0.312049 4 C s 74 0.307132 3 C py
14 0.287692 1 C s 314 -0.283450 14 N pz
547 0.248213 23 H s 310 -0.247649 14 N pz
191 -0.229001 7 C pz 43 -0.228995 2 C s
Vector 66 Occ=0.000000D+00 E= 8.127363D-02
MO Center= -3.5D-01, 1.8D-01, -5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.250401 2 C px 188 1.190441 7 C s
257 -1.102300 12 N s 227 -1.047980 10 H s
537 -0.893487 22 H s 75 -0.718085 3 C pz
344 0.695840 15 O s 259 0.630811 12 N py
15 0.612883 1 C px 189 -0.475792 7 C px
Vector 67 Occ=0.000000D+00 E= 9.535756D-02
MO Center= 3.7D-01, 2.5D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.317638 7 C s 14 3.323547 1 C s
44 3.228034 2 C px 16 3.117325 1 C py
101 2.859690 4 C s 45 2.608616 2 C py
43 -2.406423 2 C s 207 2.102719 8 H s
74 1.780412 3 C py 227 1.720023 10 H s
Vector 68 Occ=0.000000D+00 E= 1.129099D-01
MO Center= -4.0D-01, 1.7D+00, -9.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.988009 7 C s 14 -7.456023 1 C s
101 -7.312116 4 C s 16 -6.119910 1 C py
72 -4.618206 3 C s 74 -3.741152 3 C py
190 -3.666832 7 C py 102 3.434925 4 C px
45 -3.215892 2 C py 217 -3.083316 9 H s
Vector 69 Occ=0.000000D+00 E= 1.161108D-01
MO Center= 3.2D-01, 1.5D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -3.559985 11 H s 547 -2.895532 23 H s
131 2.423066 5 C px 315 2.285991 14 N s
217 -2.228285 9 H s 75 2.170434 3 C pz
227 1.933527 10 H s 132 -1.807503 5 C py
160 -1.798154 6 C px 286 1.788902 13 N s
Vector 70 Occ=0.000000D+00 E= 1.254943D-01
MO Center= 6.9D-01, 6.6D-01, -1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -4.463411 11 H s 207 -3.334814 8 H s
547 3.079253 23 H s 131 2.900987 5 C px
227 2.479153 10 H s 132 -2.380544 5 C py
73 2.352156 3 C px 286 1.654320 13 N s
315 1.604897 14 N s 189 1.519980 7 C px
Vector 71 Occ=0.000000D+00 E= 1.344700D-01
MO Center= -1.1D+00, 7.7D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.007425 10 H s 547 3.573482 23 H s
75 -3.222108 3 C pz 217 -3.031252 9 H s
74 2.482312 3 C py 16 2.400146 1 C py
537 -2.201683 22 H s 104 1.939901 4 C pz
73 1.734080 3 C px 189 1.686565 7 C px
Vector 72 Occ=0.000000D+00 E= 1.389260D-01
MO Center= 2.9D-01, 9.9D-01, -3.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.923979 10 H s 237 -5.134538 11 H s
188 3.873306 7 C s 73 3.842679 3 C px
547 3.789073 23 H s 207 3.710914 8 H s
131 3.553784 5 C px 189 -3.547193 7 C px
16 -3.248409 1 C py 44 -2.832629 2 C px
Vector 73 Occ=0.000000D+00 E= 1.417785D-01
MO Center= 3.5D-02, 1.0D+00, 4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.653075 9 H s 207 -3.238196 8 H s
188 2.870137 7 C s 227 -2.362076 10 H s
191 -2.285163 7 C pz 315 -2.181830 14 N s
547 -1.862225 23 H s 17 1.818498 1 C pz
16 -1.693717 1 C py 43 1.586240 2 C s
Vector 74 Occ=0.000000D+00 E= 1.533973D-01
MO Center= -3.8D-01, 9.3D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.199575 7 C s 257 8.542139 12 N s
44 7.938081 2 C px 16 5.694088 1 C py
315 5.359450 14 N s 14 5.036746 1 C s
43 -4.522974 2 C s 190 4.048460 7 C py
101 3.246557 4 C s 161 -2.432634 6 C py
Vector 75 Occ=0.000000D+00 E= 1.686625D-01
MO Center= 1.2D-01, -1.4D+00, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.663232 13 N s 103 8.887437 4 C py
45 3.364985 2 C py 161 3.087419 6 C py
237 2.847599 11 H s 315 2.695476 14 N s
72 -2.612274 3 C s 188 -2.386873 7 C s
489 -2.352433 20 O s 257 2.236661 12 N s
Vector 76 Occ=0.000000D+00 E= 1.770802D-01
MO Center= 7.0D-01, 4.7D-01, -5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.725144 7 C s 315 6.013259 14 N s
160 -6.003207 6 C px 44 -5.024864 2 C px
16 -4.573081 1 C py 14 -4.558725 1 C s
101 -4.021986 4 C s 257 -3.293884 12 N s
46 -3.019014 2 C pz 227 -2.842112 10 H s
Vector 77 Occ=0.000000D+00 E= 1.782226D-01
MO Center= 5.7D-01, -1.6D-02, -4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.115353 7 C s 16 -9.374152 1 C py
257 9.229801 12 N s 160 8.918286 6 C px
101 -7.897660 4 C s 44 7.547408 2 C px
14 -7.229717 1 C s 15 -6.497085 1 C px
45 -6.294154 2 C py 102 6.147610 4 C px
Vector 78 Occ=0.000000D+00 E= 1.868578D-01
MO Center= -1.7D-02, 8.2D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.277990 7 C s 16 13.188533 1 C py
14 11.849264 1 C s 101 10.280602 4 C s
44 8.812683 2 C px 190 7.416490 7 C py
45 6.805920 2 C py 72 4.638429 3 C s
74 4.437503 3 C py 43 -4.238201 2 C s
Vector 79 Occ=0.000000D+00 E= 1.918792D-01
MO Center= -3.5D-01, 2.8D-01, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.415910 7 C s 14 11.869395 1 C s
16 11.073337 1 C py 101 10.189462 4 C s
45 7.829403 2 C py 190 7.531920 7 C py
17 -6.538127 1 C pz 46 5.675927 2 C pz
286 -5.604586 13 N s 72 5.198792 3 C s
Vector 80 Occ=0.000000D+00 E= 1.972739D-01
MO Center= 1.8D-01, 1.0D+00, -4.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.145269 7 C s 101 3.891137 4 C s
103 -3.828790 4 C py 460 -3.801151 19 O s
547 -3.648328 23 H s 315 3.616040 14 N s
286 -3.556442 13 N s 14 3.540076 1 C s
130 2.552118 5 C s 45 2.510057 2 C py
Vector 81 Occ=0.000000D+00 E= 2.051113D-01
MO Center= -7.7D-02, 1.4D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.814310 7 C s 14 6.376659 1 C s
101 5.648176 4 C s 257 -5.399881 12 N s
190 4.708903 7 C py 72 4.645857 3 C s
207 -4.226526 8 H s 130 3.752386 5 C s
45 3.448608 2 C py 73 -3.370718 3 C px
Vector 82 Occ=0.000000D+00 E= 2.163034D-01
MO Center= 3.0D-02, 6.9D-01, 7.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.005381 7 C s 16 -7.334589 1 C py
74 -7.304299 3 C py 14 -6.825310 1 C s
101 -6.800833 4 C s 43 4.679102 2 C s
217 -3.973149 9 H s 44 -3.832555 2 C px
190 -3.548133 7 C py 45 -3.166768 2 C py
Vector 83 Occ=0.000000D+00 E= 2.210496D-01
MO Center= -2.2D-01, -9.2D-02, -3.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.282149 7 C s 102 -8.612398 4 C px
160 -7.214125 6 C px 315 7.128285 14 N s
257 -7.034647 12 N s 14 6.538220 1 C s
101 6.453083 4 C s 45 6.105055 2 C py
131 5.169075 5 C px 16 4.750573 1 C py
Vector 84 Occ=0.000000D+00 E= 2.226731D-01
MO Center= -7.7D-01, 1.8D-01, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.495410 7 C s 73 6.424745 3 C px
547 6.035699 23 H s 15 -5.458166 1 C px
101 -5.414442 4 C s 14 -5.409932 1 C s
286 -5.311189 13 N s 103 -4.913227 4 C py
72 -4.178188 3 C s 189 3.947035 7 C px
Vector 85 Occ=0.000000D+00 E= 2.229035D-01
MO Center= 1.3D-01, 2.0D+00, 7.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.443831 7 C s 14 -10.665473 1 C s
101 -9.595316 4 C s 16 -8.659113 1 C py
44 -7.243169 2 C px 73 5.588927 3 C px
74 -5.535954 3 C py 217 -5.413037 9 H s
72 -5.198523 3 C s 344 4.588199 15 O s
Vector 86 Occ=0.000000D+00 E= 2.276383D-01
MO Center= 6.4D-01, -5.3D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.494020 7 C s 131 -7.206601 5 C px
237 6.074567 11 H s 74 4.793254 3 C py
133 -4.648537 5 C pz 73 -4.530822 3 C px
315 -4.455536 14 N s 75 -4.241525 3 C pz
16 3.921295 1 C py 101 3.424216 4 C s
Vector 87 Occ=0.000000D+00 E= 2.360827D-01
MO Center= -8.6D-01, 2.1D-01, 7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.821037 7 C s 16 -11.832772 1 C py
14 -9.819403 1 C s 101 -8.810808 4 C s
74 -7.726191 3 C py 257 -7.138570 12 N s
190 -6.366665 7 C py 547 -5.182419 23 H s
75 4.943247 3 C pz 72 -4.941687 3 C s
Vector 88 Occ=0.000000D+00 E= 2.372833D-01
MO Center= -2.4D-01, 7.9D-02, -1.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.729898 7 C s 14 -7.773798 1 C s
16 -7.238187 1 C py 227 6.746598 10 H s
101 -6.524100 4 C s 15 -5.809091 1 C px
191 5.747980 7 C pz 190 -5.164855 7 C py
74 -5.115945 3 C py 72 -4.955827 3 C s
Vector 89 Occ=0.000000D+00 E= 2.439898D-01
MO Center= 6.2D-01, -1.6D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.805625 7 C s 16 7.501364 1 C py
286 7.435749 13 N s 14 6.179235 1 C s
75 -6.158327 3 C pz 101 5.553887 4 C s
103 5.313716 4 C py 74 4.951271 3 C py
237 -4.937408 11 H s 131 4.898448 5 C px
Vector 90 Occ=0.000000D+00 E= 2.450047D-01
MO Center= 2.9D-01, 1.6D-01, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.873246 7 C s 286 8.615198 13 N s
103 5.880506 4 C py 344 5.380604 15 O s
17 -5.021926 1 C pz 74 4.804223 3 C py
402 -4.611596 17 O s 162 4.349509 6 C pz
16 4.123409 1 C py 217 -3.993199 9 H s
Vector 91 Occ=0.000000D+00 E= 2.489608D-01
MO Center= 7.7D-03, -4.3D-01, -7.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.778428 7 C s 45 13.930557 2 C py
286 11.240809 13 N s 315 -10.401857 14 N s
14 8.654151 1 C s 103 8.574651 4 C py
75 6.441733 3 C pz 101 6.426786 4 C s
190 6.378258 7 C py 431 -6.051117 18 O s
Vector 92 Occ=0.000000D+00 E= 2.531687D-01
MO Center= 3.8D-01, 3.6D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.062788 7 C s 16 19.011207 1 C py
14 12.235237 1 C s 101 11.677041 4 C s
44 8.450642 2 C px 189 6.938474 7 C px
102 -6.421592 4 C px 17 -6.348576 1 C pz
43 -6.330987 2 C s 72 6.302755 3 C s
Vector 93 Occ=0.000000D+00 E= 2.557455D-01
MO Center= 2.8D-01, 7.4D-01, 5.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.033131 14 N s 16 8.666096 1 C py
489 -6.653988 20 O s 160 -6.442064 6 C px
74 6.279778 3 C py 161 -6.260176 6 C py
103 -5.871557 4 C py 43 -5.547963 2 C s
257 5.509762 12 N s 227 5.288454 10 H s
Vector 94 Occ=0.000000D+00 E= 2.658236D-01
MO Center= 1.1D-01, 2.1D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 -8.605733 16 O s 257 7.415128 12 N s
259 7.302589 12 N py 45 -5.574981 2 C py
16 5.346501 1 C py 286 -4.963552 13 N s
133 -4.873730 5 C pz 74 4.665262 3 C py
103 -4.474494 4 C py 162 4.213368 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.741978D-01
MO Center= 6.8D-01, 5.5D-01, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -17.235564 14 N s 257 -11.152575 12 N s
188 10.216289 7 C s 160 10.038414 6 C px
286 -8.701366 13 N s 43 6.271510 2 C s
489 5.718025 20 O s 373 5.013919 16 O s
16 -4.704194 1 C py 131 -4.681907 5 C px
Vector 96 Occ=0.000000D+00 E= 2.781298D-01
MO Center= 4.5D-01, 1.5D+00, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.848974 7 C s 315 -6.105833 14 N s
16 -5.910298 1 C py 44 -5.557414 2 C px
344 5.067194 15 O s 257 -5.004550 12 N s
45 -4.968435 2 C py 259 4.810654 12 N py
15 4.204642 1 C px 14 -3.631197 1 C s
Vector 97 Occ=0.000000D+00 E= 2.820849D-01
MO Center= 4.7D-01, -3.8D-02, 5.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -9.738549 13 N px 402 7.957570 17 O s
317 7.301517 14 N py 188 -7.282039 7 C s
460 -7.179695 19 O s 431 -6.961636 18 O s
73 -6.563270 3 C px 131 -6.528967 5 C px
102 6.226853 4 C px 44 6.069948 2 C px
Vector 98 Occ=0.000000D+00 E= 2.890213D-01
MO Center= -2.1D-01, -3.2D-01, 9.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.042882 1 C py 188 -10.876005 7 C s
74 9.945880 3 C py 101 7.011117 4 C s
15 6.222773 1 C px 75 -5.035104 3 C pz
45 -4.985950 2 C py 102 -4.781927 4 C px
161 -4.629904 6 C py 14 4.250275 1 C s
Vector 99 Occ=0.000000D+00 E= 2.922953D-01
MO Center= -3.3D-01, 4.7D-01, -8.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.946004 7 C s 257 8.632154 12 N s
161 7.362825 6 C py 15 7.162664 1 C px
160 -6.662331 6 C px 45 6.225287 2 C py
103 6.013968 4 C py 74 -5.970627 3 C py
344 -5.816817 15 O s 73 5.606385 3 C px
Vector 100 Occ=0.000000D+00 E= 2.974548D-01
MO Center= 5.2D-02, -5.6D-02, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -11.957877 13 N s 17 -10.187240 1 C pz
257 -8.503291 12 N s 104 7.953672 4 C pz
16 -7.434161 1 C py 45 7.429199 2 C py
162 7.305876 6 C pz 133 -7.015798 5 C pz
103 -6.517954 4 C py 44 -6.368172 2 C px
Vector 101 Occ=0.000000D+00 E= 2.989234D-01
MO Center= 1.9D-01, 9.6D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.266673 7 C s 315 19.897264 14 N s
16 17.310189 1 C py 160 -15.955244 6 C px
14 11.307852 1 C s 74 10.860299 3 C py
101 10.835418 4 C s 161 -10.203179 6 C py
43 -10.130065 2 C s 15 8.784540 1 C px
Vector 102 Occ=0.000000D+00 E= 3.007918D-01
MO Center= 4.5D-01, -3.6D-02, 8.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -9.883793 6 C py 17 -8.620379 1 C pz
103 -7.928771 4 C py 132 7.313748 5 C py
46 6.856684 2 C pz 16 6.782602 1 C py
257 6.188324 12 N s 317 6.006392 14 N py
44 5.016108 2 C px 131 4.895572 5 C px
Vector 103 Occ=0.000000D+00 E= 3.073022D-01
MO Center= -2.7D-01, 7.2D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.989287 7 C s 44 -31.372830 2 C px
257 -28.543158 12 N s 16 -19.662846 1 C py
14 -19.461075 1 C s 286 14.493182 13 N s
101 -13.467813 4 C s 160 -13.292681 6 C px
74 -10.575512 3 C py 15 9.831153 1 C px
Vector 104 Occ=0.000000D+00 E= 3.134636D-01
MO Center= -1.3D-01, 6.2D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.828181 7 C s 45 -20.888500 2 C py
257 20.468433 12 N s 14 -19.545512 1 C s
101 -18.207342 4 C s 16 -13.325435 1 C py
190 -11.722653 7 C py 15 -9.867738 1 C px
44 9.428458 2 C px 160 9.353631 6 C px
Vector 105 Occ=0.000000D+00 E= 3.160617D-01
MO Center= 3.3D-01, 2.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.757021 7 C s 315 -17.300451 14 N s
103 15.929073 4 C py 160 13.984041 6 C px
286 12.470102 13 N s 161 12.122906 6 C py
460 9.433686 19 O s 317 -7.729810 14 N py
132 -7.378372 5 C py 131 -7.234030 5 C px
Vector 106 Occ=0.000000D+00 E= 3.243423D-01
MO Center= 4.2D-01, 2.9D-01, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -11.202645 14 N py 15 10.408487 1 C px
161 10.188929 6 C py 287 -9.903227 13 N px
460 8.658168 19 O s 188 -8.421958 7 C s
132 -8.391592 5 C py 131 -8.261834 5 C px
489 -7.192212 20 O s 402 7.038349 17 O s
Vector 107 Occ=0.000000D+00 E= 3.292982D-01
MO Center= -2.5D-01, -1.3D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.982651 7 C s 16 15.625760 1 C py
101 10.154780 4 C s 14 9.777178 1 C s
132 8.371123 5 C py 102 -7.848994 4 C px
287 7.610105 13 N px 160 -6.876266 6 C px
43 -6.679316 2 C s 72 6.666306 3 C s
Vector 108 Occ=0.000000D+00 E= 3.370831D-01
MO Center= -4.4D-02, -1.1D+00, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.021548 7 C s 16 -19.890425 1 C py
286 -15.576202 13 N s 14 -13.360045 1 C s
45 -13.339264 2 C py 103 -12.624122 4 C py
101 -12.500192 4 C s 190 -8.228630 7 C py
102 7.402716 4 C px 402 6.517433 17 O s
Vector 109 Occ=0.000000D+00 E= 3.375246D-01
MO Center= 5.6D-01, -4.8D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.893503 7 C s 16 -15.229075 1 C py
101 -13.294205 4 C s 103 -13.219814 4 C py
14 -11.968387 1 C s 286 -11.464580 13 N s
45 -9.243543 2 C py 190 -7.856448 7 C py
72 -6.940823 3 C s 315 6.577966 14 N s
Vector 110 Occ=0.000000D+00 E= 3.407992D-01
MO Center= -4.2D-02, 2.1D-01, -7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.604177 14 N s 188 -7.721257 7 C s
286 6.370444 13 N s 257 5.316240 12 N s
17 -5.231040 1 C pz 344 -5.135229 15 O s
259 -5.111532 12 N py 44 4.509762 2 C px
162 4.238537 6 C pz 43 -4.087981 2 C s
Vector 111 Occ=0.000000D+00 E= 3.442357D-01
MO Center= -2.8D-01, 3.5D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -17.034559 12 N s 16 -8.985095 1 C py
188 8.915864 7 C s 43 7.257799 2 C s
315 -6.789228 14 N s 44 -6.494381 2 C px
161 5.030182 6 C py 74 -4.616037 3 C py
286 -4.340679 13 N s 45 4.340659 2 C py
Vector 112 Occ=0.000000D+00 E= 3.476078D-01
MO Center= -3.5D-02, 1.5D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -6.751839 2 C pz 16 -5.175568 1 C py
44 -4.816227 2 C px 286 4.634994 13 N s
161 4.384732 6 C py 103 4.026063 4 C py
17 3.579793 1 C pz 227 -3.560801 10 H s
189 -3.527146 7 C px 15 3.503087 1 C px
Vector 113 Occ=0.000000D+00 E= 3.553259D-01
MO Center= -9.5D-02, -2.1D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.672382 7 C s 44 6.956873 2 C px
160 6.573475 6 C px 15 -5.947788 1 C px
286 5.887421 13 N s 14 3.674667 1 C s
315 -3.521010 14 N s 17 -3.360963 1 C pz
101 3.191905 4 C s 189 3.166300 7 C px
Vector 114 Occ=0.000000D+00 E= 3.647879D-01
MO Center= 4.8D-01, 9.4D-02, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.524041 7 C s 16 11.343452 1 C py
101 6.988129 4 C s 15 6.251686 1 C px
17 -5.845033 1 C pz 44 -5.360231 2 C px
14 5.117572 1 C s 160 -5.076465 6 C px
45 4.852203 2 C py 162 4.788105 6 C pz
Vector 115 Occ=0.000000D+00 E= 3.672345D-01
MO Center= -3.2D-02, 7.9D-02, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.518834 7 C s 16 7.915068 1 C py
14 6.625435 1 C s 257 6.532400 12 N s
44 6.195211 2 C px 45 5.248505 2 C py
101 4.630171 4 C s 286 4.600128 13 N s
43 -4.162829 2 C s 402 -3.877207 17 O s
Vector 116 Occ=0.000000D+00 E= 3.773539D-01
MO Center= -2.4D-01, -3.9D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.022401 13 N s 257 7.502738 12 N s
46 6.172769 2 C pz 188 6.103808 7 C s
101 -5.069865 4 C s 17 -4.743325 1 C pz
104 -3.869145 4 C pz 72 -3.818012 3 C s
14 -3.573514 1 C s 44 3.387794 2 C px
Vector 117 Occ=0.000000D+00 E= 3.780792D-01
MO Center= -6.5D-01, 4.9D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.332039 7 C s 16 13.334075 1 C py
101 9.529861 4 C s 14 9.094530 1 C s
74 6.245621 3 C py 44 5.630462 2 C px
72 5.401823 3 C s 317 5.060588 14 N py
75 -4.791019 3 C pz 43 -4.571385 2 C s
Vector 118 Occ=0.000000D+00 E= 3.826219D-01
MO Center= 1.2D+00, -1.4D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.693378 7 C s 14 -16.713136 1 C s
101 -14.886169 4 C s 16 -14.609291 1 C py
315 10.020091 14 N s 45 -9.406403 2 C py
72 -8.853883 3 C s 15 -8.760465 1 C px
190 -8.374763 7 C py 286 7.336199 13 N s
Vector 119 Occ=0.000000D+00 E= 3.912601D-01
MO Center= 5.1D-01, -2.0D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.476427 7 C s 132 -11.949093 5 C py
103 8.546107 4 C py 14 8.382284 1 C s
101 8.185269 4 C s 161 7.839183 6 C py
16 7.161312 1 C py 46 5.691554 2 C pz
74 5.617200 3 C py 160 5.408667 6 C px
Vector 120 Occ=0.000000D+00 E= 3.960554D-01
MO Center= -6.3D-01, -9.4D-02, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.937091 7 C s 257 -11.517122 12 N s
14 7.578478 1 C s 101 7.528637 4 C s
45 6.340972 2 C py 74 6.163072 3 C py
16 6.153025 1 C py 73 -5.812426 3 C px
103 -5.209834 4 C py 132 4.177353 5 C py
Vector 121 Occ=0.000000D+00 E= 3.997523D-01
MO Center= -3.6D-02, -2.7D-02, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.643619 6 C px 74 -10.068512 3 C py
15 -9.499318 1 C px 103 8.914182 4 C py
259 -8.727341 12 N py 45 8.630288 2 C py
131 -8.502473 5 C px 161 8.342361 6 C py
44 8.013898 2 C px 102 7.245394 4 C px
Vector 122 Occ=0.000000D+00 E= 4.070042D-01
MO Center= -3.1D-02, -1.3D-01, -9.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.942917 7 C s 14 11.376588 1 C s
45 11.016702 2 C py 101 9.865568 4 C s
103 9.116725 4 C py 161 8.628189 6 C py
132 -8.584869 5 C py 315 -8.158176 14 N s
72 6.691342 3 C s 130 5.852008 5 C s
Vector 123 Occ=0.000000D+00 E= 4.143442D-01
MO Center= -8.0D-01, -7.2D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.814492 7 C s 16 9.253610 1 C py
46 7.871099 2 C pz 15 6.862994 1 C px
75 -6.728895 3 C pz 287 -5.897548 13 N px
43 -5.538442 2 C s 257 5.448906 12 N s
103 5.248916 4 C py 317 -4.587605 14 N py
Vector 124 Occ=0.000000D+00 E= 4.183057D-01
MO Center= -5.0D-01, 2.9D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 7.323375 12 N py 44 -6.918650 2 C px
317 6.352095 14 N py 373 -5.547468 16 O s
344 5.029223 15 O s 460 -4.886993 19 O s
315 4.131047 14 N s 257 -4.076219 12 N s
547 -4.062990 23 H s 258 4.052644 12 N px
Vector 125 Occ=0.000000D+00 E= 4.187037D-01
MO Center= 4.5D-01, -2.1D-02, -9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.448251 7 C s 16 -11.181768 1 C py
14 -9.915673 1 C s 101 -9.736104 4 C s
15 -8.753372 1 C px 131 -7.367816 5 C px
102 7.148348 4 C px 72 -6.900638 3 C s
286 6.308655 13 N s 257 -6.203231 12 N s
Vector 126 Occ=0.000000D+00 E= 4.245041D-01
MO Center= -3.9D-01, 3.4D-01, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.111563 7 C s 287 9.326694 13 N px
257 -8.928188 12 N s 102 -8.046686 4 C px
14 7.957568 1 C s 16 7.721794 1 C py
72 6.962694 3 C s 101 6.406066 4 C s
431 6.312619 18 O s 402 -5.340480 17 O s
Vector 127 Occ=0.000000D+00 E= 4.294523D-01
MO Center= 1.9D-01, 3.0D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.109724 7 C s 16 13.720614 1 C py
45 11.220087 2 C py 14 9.802182 1 C s
17 -8.060353 1 C pz 101 7.758507 4 C s
287 7.538521 13 N px 103 7.133102 4 C py
43 -7.040788 2 C s 102 -6.947322 4 C px
Vector 128 Occ=0.000000D+00 E= 4.322842D-01
MO Center= 3.2D-01, -8.2D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.504756 7 C s 16 -8.533979 1 C py
45 7.983722 2 C py 132 -7.319822 5 C py
257 -6.105014 12 N s 161 6.008893 6 C py
103 4.571694 4 C py 74 -4.515909 3 C py
237 -3.571890 11 H s 206 3.489727 8 H s
Vector 129 Occ=0.000000D+00 E= 4.337474D-01
MO Center= -4.9D-01, -1.2D+00, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 11.048864 4 C pz 257 6.726543 12 N s
75 -5.820226 3 C pz 289 -5.614061 13 N pz
258 5.296742 12 N px 15 5.009580 1 C px
133 -4.949586 5 C pz 73 4.856803 3 C px
287 4.835957 13 N px 431 4.130985 18 O s
Vector 130 Occ=0.000000D+00 E= 4.405209D-01
MO Center= -1.5D-01, 5.4D-02, -9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.494073 7 C s 44 -14.002780 2 C px
16 -13.820830 1 C py 160 -13.436936 6 C px
15 13.072305 1 C px 131 9.709930 5 C px
316 7.280508 14 N px 101 -7.171938 4 C s
258 7.037648 12 N px 286 6.715482 13 N s
Vector 131 Occ=0.000000D+00 E= 4.426848D-01
MO Center= 4.2D-01, 3.6D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.792637 7 C s 16 18.203250 1 C py
160 -9.527734 6 C px 101 9.076332 4 C s
15 8.773189 1 C px 14 7.712905 1 C s
43 -7.309105 2 C s 161 -6.318005 6 C py
102 -5.035253 4 C px 132 4.796177 5 C py
Vector 132 Occ=0.000000D+00 E= 4.473839D-01
MO Center= 2.4D-01, -4.5D-01, 2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.827357 7 C s 131 -13.084954 5 C px
317 -9.803888 14 N py 101 9.464340 4 C s
287 -8.943660 13 N px 161 8.778614 6 C py
14 8.677230 1 C s 73 -8.458932 3 C px
74 8.038482 3 C py 44 7.450819 2 C px
Vector 133 Occ=0.000000D+00 E= 4.479691D-01
MO Center= 9.1D-02, 2.2D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 16.462199 1 C py 188 -9.730585 7 C s
101 8.507237 4 C s 14 7.407232 1 C s
131 -6.802127 5 C px 73 -6.505132 3 C px
15 6.359600 1 C px 547 -5.222845 23 H s
17 -4.884619 1 C pz 43 -4.626165 2 C s
Vector 134 Occ=0.000000D+00 E= 4.562059D-01
MO Center= -5.4D-01, 1.6D-01, -2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.818781 7 C s 16 10.681877 1 C py
15 -10.100904 1 C px 74 9.677477 3 C py
44 9.571989 2 C px 14 8.910351 1 C s
101 7.665039 4 C s 160 7.263226 6 C px
344 -6.833639 15 O s 317 6.782997 14 N py
Vector 135 Occ=0.000000D+00 E= 4.595187D-01
MO Center= -5.2D-03, 3.9D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.630643 7 C s 16 10.325333 1 C py
103 8.671519 4 C py 132 -7.977461 5 C py
101 7.259532 4 C s 72 6.722437 3 C s
317 -6.294203 14 N py 286 -6.273011 13 N s
288 -5.625424 13 N py 14 5.554515 1 C s
Vector 136 Occ=0.000000D+00 E= 4.638211D-01
MO Center= -8.2D-01, -5.3D-01, -9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.751093 2 C px 73 -8.920416 3 C px
15 -8.682600 1 C px 258 -7.651811 12 N px
160 6.283361 6 C px 288 -5.311553 13 N py
547 -5.251889 23 H s 344 -4.789190 15 O s
97 4.104013 4 C s 45 -3.333623 2 C py
Vector 137 Occ=0.000000D+00 E= 4.671386D-01
MO Center= 6.3D-01, 1.7D-01, 2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.977916 7 C s 16 15.268648 1 C py
132 13.651096 5 C py 161 -10.698068 6 C py
74 10.374374 3 C py 14 9.908245 1 C s
103 -9.899817 4 C py 101 9.581850 4 C s
160 -9.448447 6 C px 102 -8.493890 4 C px
Vector 138 Occ=0.000000D+00 E= 4.705146D-01
MO Center= -3.2D-01, 7.4D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -15.776388 2 C py 188 9.185504 7 C s
74 8.522711 3 C py 46 8.469823 2 C pz
17 -7.966135 1 C pz 103 -7.014738 4 C py
16 6.748071 1 C py 162 6.651166 6 C pz
227 6.254394 10 H s 161 -5.863434 6 C py
Vector 139 Occ=0.000000D+00 E= 4.726812D-01
MO Center= -7.6D-01, -2.3D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.204162 7 C s 16 -14.061886 1 C py
101 -10.271993 4 C s 14 -8.730313 1 C s
45 -6.984633 2 C py 75 6.093738 3 C pz
316 6.057383 14 N px 160 -5.985644 6 C px
131 5.864694 5 C px 73 5.678482 3 C px
Vector 140 Occ=0.000000D+00 E= 4.791586D-01
MO Center= 6.9D-01, 7.1D-01, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.499430 7 C s 317 14.517631 14 N py
161 -13.407590 6 C py 132 11.051552 5 C py
489 9.294120 20 O s 103 -8.939914 4 C py
15 -8.478088 1 C px 14 -8.038377 1 C s
257 -6.400410 12 N s 45 -5.987415 2 C py
Vector 141 Occ=0.000000D+00 E= 4.860858D-01
MO Center= -8.2D-01, -1.2D+00, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.103938 4 C py 74 10.558118 3 C py
44 10.114199 2 C px 45 -8.827308 2 C py
132 8.171995 5 C py 161 -6.475431 6 C py
288 6.453684 13 N py 317 6.037868 14 N py
259 5.683662 12 N py 188 5.654984 7 C s
Vector 142 Occ=0.000000D+00 E= 4.941301D-01
MO Center= -1.3D-01, -5.1D-01, 5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -9.496042 4 C py 131 8.829087 5 C px
160 -8.775998 6 C px 102 -8.537905 4 C px
15 7.655005 1 C px 97 -7.420201 4 C s
288 7.335950 13 N py 75 -6.319772 3 C pz
132 5.976368 5 C py 431 5.555975 18 O s
Vector 143 Occ=0.000000D+00 E= 4.952249D-01
MO Center= 8.1D-01, -8.1D-02, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.163061 14 N s 45 8.162081 2 C py
103 7.673056 4 C py 259 -7.600348 12 N py
316 6.584158 14 N px 155 6.468119 6 C s
489 -6.070788 20 O s 188 -5.900616 7 C s
460 -5.726627 19 O s 189 5.409750 7 C px
Vector 144 Occ=0.000000D+00 E= 5.010088D-01
MO Center= -3.9D-01, 5.5D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -10.047350 3 C py 188 8.978973 7 C s
16 -7.370756 1 C py 259 -6.931864 12 N py
315 -6.297905 14 N s 15 -6.185672 1 C px
45 5.116465 2 C py 286 -4.939375 13 N s
489 4.904181 20 O s 43 4.821471 2 C s
center of mass
--------------
x = 0.00553717 y = -0.05190177 z = 0.08536647
moments of inertia (a.u.)
------------------
3794.877247758236 -144.482911317932 -624.927394404712
-144.482911317932 3570.246136983006 176.802060651781
-624.927394404712 176.802060651781 6656.229494518785
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 0.004457 -0.109603 -0.109603 0.223662
1 0 1 0 0.967252 0.563992 0.563992 -0.160731
1 0 0 1 -0.489058 -4.278161 -4.278161 8.067264
2 2 0 0 -107.370113 -869.358747 -869.358747 1631.347381
2 1 1 0 -1.225534 -39.899482 -39.899482 78.573430
2 1 0 1 -5.285079 -162.727606 -162.727606 320.170133
2 0 2 0 -103.108301 -942.192780 -942.192780 1781.277259
2 0 1 1 -1.349366 47.342345 47.342345 -96.034057
2 0 0 2 -73.213095 -132.304323 -132.304323 191.395552
Line search:
step= 1.00 grad=-1.1D-03 hess= 3.0D-04 energy= -960.253820 mode=downhill
new step= 1.91 predicted energy= -960.254068
--------
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 C 6.0000 0.18584516 1.35163868 -0.07361398
2 C 6.0000 -1.01866735 0.67470370 -0.22633069
3 C 6.0000 -1.16106675 -0.80887241 -0.36104621
4 C 6.0000 0.04676759 -1.47285089 0.18630704
5 C 6.0000 1.20839878 -0.83215191 0.42049836
6 C 6.0000 1.32384296 0.56076959 0.24297399
7 C 6.0000 0.30343407 2.81971992 -0.36471156
8 H 1.0000 1.17565243 2.98228364 -0.99664916
9 H 1.0000 0.48980350 3.39766939 0.54138282
10 H 1.0000 -0.59706235 3.19825129 -0.83312017
11 H 1.0000 2.06757527 -1.38538065 0.76669026
12 N 7.0000 -2.26687390 1.35784534 -0.21163168
13 N 7.0000 -0.05658291 -2.86642679 0.50734539
14 N 7.0000 2.61625364 1.10595956 0.48790726
15 O 8.0000 -3.24628440 0.71612817 -0.60089643
16 O 8.0000 -2.35490224 2.51864085 0.20484398
17 O 8.0000 0.95543741 -3.51514382 0.75413009
18 O 8.0000 -1.17960505 -3.35096036 0.52268288
19 O 8.0000 2.77070507 2.32735358 0.50636867
20 O 8.0000 3.55598123 0.33273075 0.69779274
21 O 8.0000 -1.32746068 -1.22948017 -1.73277082
22 H 1.0000 -1.58732546 -0.45126410 -2.22322869
23 H 1.0000 -2.04617369 -1.14528704 0.17953272
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1271.3347354224
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5184367603 -0.1326372745 8.8469886502
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.04495E-07
Largest S eigenvalue : 6.92108E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.04D-07 7.96D-07 9.92D-07 1.39D-06 2.76D-06 6.92D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 57739.7
Time prior to 1st pass: 57739.7
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685089
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2516466015 -2.23D+03 5.02D-04 1.56D-02 58100.2
d= 0,ls=0.0,diis 2 -960.2540058112 -2.36D-03 7.04D-05 4.09D-04 58442.6
d= 0,ls=0.0,diis 3 -960.2539373711 6.84D-05 4.55D-05 1.36D-03 58784.6
d= 0,ls=0.0,diis 4 -960.2540581454 -1.21D-04 1.36D-05 6.97D-05 59126.5
d= 0,ls=0.0,diis 5 -960.2540638129 -5.67D-06 5.27D-06 1.51D-05 59468.8
d= 0,ls=0.0,diis 6 -960.2540652897 -1.48D-06 1.77D-06 7.19D-07 59811.2
d= 0,ls=0.0,diis 7 -960.2540653596 -6.99D-08 7.28D-07 1.63D-07 60153.2
Total DFT energy = -960.254065359646
One electron energy = -3856.910926189817
Coulomb energy = 1745.530954539307
Exchange-Corr. energy = -120.208829131525
Nuclear repulsion energy = 1271.334735422389
Numeric. integr. density = 125.999958346276
Total iterative time = 2413.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011796D+01
MO Center= 3.0D-01, 2.8D+00, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565131 7 C s 176 0.454901 7 C s
Vector 18 Occ=2.000000D+00 E=-1.146484D+00
MO Center= -1.0D-01, -3.1D+00, 5.7D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.393014 13 N s 423 0.268872 18 O s
394 0.258258 17 O s 427 0.151596 18 O s
Vector 19 Occ=2.000000D+00 E=-1.139466D+00
MO Center= 2.6D+00, 1.2D+00, 5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.383541 14 N s 452 0.260395 19 O s
481 0.252897 20 O s
Vector 20 Occ=2.000000D+00 E=-1.139051D+00
MO Center= -2.3D+00, 1.4D+00, -1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.384032 12 N s 336 -0.260834 15 O s
365 -0.252349 16 O s
Vector 21 Occ=2.000000D+00 E=-9.648928D-01
MO Center= -1.3D-01, -3.1D+00, 5.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.354953 17 O s 423 -0.341954 18 O s
398 0.249542 17 O s 427 -0.239832 18 O s
279 0.205034 13 N px
Vector 22 Occ=2.000000D+00 E=-9.595492D-01
MO Center= -2.4D+00, 1.2D+00, -2.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.346768 16 O s 336 0.327525 15 O s
369 -0.245972 16 O s 340 0.233983 15 O s
251 -0.166586 12 N py
Vector 23 Occ=2.000000D+00 E=-9.561150D-01
MO Center= 2.9D+00, 1.2D+00, 5.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.356737 20 O s 452 -0.353314 19 O s
456 -0.258809 19 O s 485 0.258155 20 O s
309 -0.193873 14 N py
Vector 24 Occ=2.000000D+00 E=-9.428341D-01
MO Center= -1.4D+00, -8.4D-01, -1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.471091 21 O s 514 0.321511 21 O s
64 0.163305 3 C s 506 -0.160194 21 O s
Vector 25 Occ=2.000000D+00 E=-8.119769D-01
MO Center= 3.3D-01, 1.9D-01, 4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.241788 6 C s 6 -0.215452 1 C s
122 -0.187762 5 C s 35 -0.185733 2 C s
93 -0.181726 4 C s
Vector 26 Occ=2.000000D+00 E=-7.505776D-01
MO Center= -2.7D-01, -5.0D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.274267 4 C s 35 0.193425 2 C s
6 0.178584 1 C s 122 -0.160146 5 C s
Vector 27 Occ=2.000000D+00 E=-7.377000D-01
MO Center= 3.8D-01, 3.6D-01, 9.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251357 6 C s 35 -0.197436 2 C s
Vector 28 Occ=2.000000D+00 E=-6.695132D-01
MO Center= 9.6D-02, 1.6D+00, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.298812 7 C s 6 -0.215352 1 C s
Vector 29 Occ=2.000000D+00 E=-6.324347D-01
MO Center= 4.2D-01, -5.0D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207101 13 N s 122 -0.176366 5 C s
307 0.175929 14 N s 188 0.162887 7 C s
Vector 30 Occ=2.000000D+00 E=-6.120815D-01
MO Center= -3.8D-01, -4.1D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.319343 3 C s 122 0.254943 5 C s
Vector 31 Occ=2.000000D+00 E=-5.750071D-01
MO Center= 1.1D-01, 8.9D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.277045 7 C s 6 -0.219058 1 C s
278 -0.150722 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991902D-01
MO Center= 2.1D-01, 9.1D-01, 5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.216451 14 N s 249 0.197361 12 N s
485 0.175270 20 O s 481 0.174076 20 O s
151 0.173631 6 C s 340 -0.169391 15 O s
336 -0.162731 15 O s 456 0.157384 19 O s
452 0.151729 19 O s
Vector 33 Occ=2.000000D+00 E=-4.896454D-01
MO Center= -2.3D-01, -3.3D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.192387 13 N s 369 0.169599 16 O s
93 -0.166637 4 C s 398 -0.162105 17 O s
365 0.160550 16 O s 249 -0.158915 12 N s
394 -0.155332 17 O s 427 -0.154288 18 O s
423 -0.154224 18 O s
Vector 34 Occ=2.000000D+00 E=-4.674004D-01
MO Center= 1.5D-01, -1.2D+00, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.192149 7 C s 427 0.177658 18 O s
398 0.172700 17 O s 394 0.166002 17 O s
280 0.163882 13 N py 423 0.161462 18 O s
278 -0.152567 13 N s
Vector 35 Occ=2.000000D+00 E=-4.520676D-01
MO Center= -6.0D-01, -4.1D-01, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.176403 7 C s
Vector 36 Occ=2.000000D+00 E=-4.387325D-01
MO Center= 7.7D-01, 8.2D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.334684 7 C s 310 0.232629 14 N pz
16 0.218187 1 C py 252 0.165383 12 N pz
14 0.150629 1 C s
Vector 37 Occ=2.000000D+00 E=-4.369097D-01
MO Center= -3.9D-01, -4.1D-01, 2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.192073 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.302830D-01
MO Center= 1.0D+00, 2.5D-01, 3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.207387 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.276298D-01
MO Center= -3.5D-01, 1.7D-01, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.137678 12 N pz 456 0.136256 19 O s
281 -0.135208 13 N pz 44 0.133606 2 C px
257 0.129108 12 N s 513 -0.129020 21 O pz
Vector 40 Occ=2.000000D+00 E=-4.253278D-01
MO Center= 4.1D-01, -7.2D-01, 2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.182629 17 O s 394 -0.159392 17 O s
Vector 41 Occ=2.000000D+00 E=-4.211585D-01
MO Center= -7.0D-01, -8.2D-01, 5.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.243592 7 C s 340 -0.172030 15 O s
16 -0.158561 1 C py
Vector 42 Occ=2.000000D+00 E=-4.081737D-01
MO Center= 8.7D-01, -7.5D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.156614 13 N px 427 -0.152988 18 O s
Vector 43 Occ=2.000000D+00 E=-3.996930D-01
MO Center= -1.2D+00, 6.9D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.190365 12 N py 369 0.175898 16 O s
Vector 44 Occ=2.000000D+00 E=-3.823547D-01
MO Center= 7.4D-01, 3.3D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.146398 5 C py 188 -0.135501 7 C s
Vector 45 Occ=2.000000D+00 E=-3.667767D-01
MO Center= -8.5D-01, -3.0D-01, -4.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.184884 3 C pz 513 0.150191 21 O pz
Vector 46 Occ=2.000000D+00 E=-3.331169D-01
MO Center= 2.9D-01, 2.1D+00, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.200420 9 H s 183 0.198039 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.224197D-01
MO Center= -2.7D-02, 1.6D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.169444 3 C px 123 0.162226 5 C px
94 -0.159160 4 C px
Vector 48 Occ=2.000000D+00 E=-3.160061D-01
MO Center= -1.1D-02, 1.2D+00, -6.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -0.180439 8 H s 512 0.172932 21 O py
181 -0.168752 7 C px
Vector 49 Occ=2.000000D+00 E=-2.932616D-01
MO Center= 3.2D-01, 1.2D+00, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.172407 10 H s 181 0.158718 7 C px
Vector 50 Occ=2.000000D+00 E=-2.644598D-01
MO Center= -8.5D-01, -2.8D-01, -8.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.238905 21 O py 516 -0.201466 21 O py
514 0.171947 21 O s 508 -0.164157 21 O py
66 0.157183 3 C py
Vector 51 Occ=2.000000D+00 E=-2.511359D-01
MO Center= 6.5D-01, 1.6D-01, 9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.194380 6 C pz 125 -0.191504 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.196790D-01
MO Center= 3.7D-01, -2.8D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.171612 19 O px 425 0.170544 18 O py
396 0.165899 17 O py 457 -0.160304 19 O px
366 0.158070 16 O px 429 0.153426 18 O py
Vector 53 Occ=2.000000D+00 E=-2.113652D-01
MO Center= -1.5D+00, -7.4D-01, -8.5D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.230044 12 N s 44 -0.202760 2 C px
397 0.180237 17 O pz 401 0.164155 17 O pz
339 -0.163221 15 O pz 343 -0.151935 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.106254D-01
MO Center= -1.5D-01, -5.4D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.183615 17 O py 368 -0.169013 16 O pz
400 -0.167070 17 O py 425 -0.163671 18 O py
286 0.157362 13 N s 372 -0.153339 16 O pz
Vector 55 Occ=2.000000D+00 E=-2.090192D-01
MO Center= -7.5D-01, -2.1D+00, 3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -0.270975 18 O pz 397 0.246524 17 O pz
430 -0.245244 18 O pz 401 0.225904 17 O pz
422 -0.181973 18 O pz 393 0.165303 17 O pz
188 0.162515 7 C s
Vector 56 Occ=2.000000D+00 E=-2.068573D-01
MO Center= 2.4D+00, 1.3D+00, 4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.293148 20 O pz 488 0.267873 20 O pz
455 -0.250237 19 O pz 459 -0.230303 19 O pz
480 0.197323 20 O pz 188 -0.176544 7 C s
451 -0.167945 19 O pz 315 0.166241 14 N s
Vector 57 Occ=2.000000D+00 E=-2.029079D-01
MO Center= 3.1D-01, 1.1D+00, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 -0.175505 20 O px 486 -0.159005 20 O px
338 0.155656 15 O py 455 -0.152889 19 O pz
Vector 58 Occ=2.000000D+00 E=-1.922369D-01
MO Center= -5.7D-01, -2.0D+00, 3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.223787 18 O py 429 -0.216456 18 O py
395 0.182020 17 O px 287 -0.178911 13 N px
400 0.161738 17 O py 431 -0.161014 18 O s
396 0.160563 17 O py 399 0.154637 17 O px
132 -0.153673 5 C py 421 -0.150866 18 O py
Vector 59 Occ=2.000000D+00 E=-1.879055D-01
MO Center= -8.1D-01, 6.0D-01, 6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.249529 16 O px 370 -0.240186 16 O px
338 -0.200018 15 O py 342 -0.178054 15 O py
188 0.172903 7 C s 362 -0.169508 16 O px
Vector 60 Occ=2.000000D+00 E=-1.839019D-01
MO Center= -1.4D+00, -5.3D-01, -8.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.308981 21 O px 515 0.293923 21 O px
507 0.209177 21 O px
Vector 61 Occ=2.000000D+00 E=-1.810293D-01
MO Center= 1.7D+00, 9.9D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.264454 19 O px 457 0.259065 19 O px
483 -0.229253 20 O py 487 -0.203578 20 O py
317 0.189599 14 N py 460 -0.188774 19 O s
449 0.179557 19 O px 479 -0.157459 20 O py
Vector 62 Occ=2.000000D+00 E=-1.744142D-01
MO Center= -1.4D-01, -2.6D-01, 6.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.161713 4 C pz 38 -0.160840 2 C pz
9 -0.154724 1 C pz
Vector 63 Occ=2.000000D+00 E=-1.122603D-01
MO Center= 1.1D-01, 7.7D-02, 4.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.214601 6 C pz 158 0.210291 6 C pz
42 -0.202682 2 C pz 38 -0.198762 2 C pz
96 -0.169353 4 C pz 100 -0.157517 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.866646D-02
MO Center= -7.3D-01, -2.6D-02, 1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.228117 1 C pz 256 -0.216237 12 N pz
9 0.193968 1 C pz 252 -0.189609 12 N pz
17 0.183800 1 C pz 285 0.179599 13 N pz
227 -0.178876 10 H s 343 0.164295 15 O pz
129 -0.162980 5 C pz 281 0.159256 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.053952D-02
MO Center= 1.3D+00, -8.8D-02, 4.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.879324 7 C s 16 -0.595319 1 C py
101 -0.314225 4 C s 74 -0.313443 3 C py
14 -0.294749 1 C s 314 0.283630 14 N pz
310 0.247966 14 N pz 547 -0.246310 23 H s
43 0.232317 2 C s 191 0.230188 7 C pz
Vector 66 Occ=0.000000D+00 E= 8.071976D-02
MO Center= -3.4D-01, 1.5D-01, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.201550 2 C px 188 -1.178141 7 C s
257 1.078919 12 N s 227 1.025426 10 H s
537 0.869115 22 H s 75 0.684331 3 C pz
344 -0.680652 15 O s 259 -0.628188 12 N py
15 -0.566644 1 C px 189 0.463174 7 C px
Vector 67 Occ=0.000000D+00 E= 9.521456D-02
MO Center= 3.3D-01, 2.6D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.533062 7 C s 14 3.392546 1 C s
16 3.244384 1 C py 44 3.239048 2 C px
101 2.809554 4 C s 45 2.629184 2 C py
43 -2.414118 2 C s 207 2.070234 8 H s
227 1.773457 10 H s 74 1.764412 3 C py
Vector 68 Occ=0.000000D+00 E= 1.129039D-01
MO Center= -4.1D-01, 1.7D+00, -9.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.039385 7 C s 14 7.408232 1 C s
101 7.085214 4 C s 16 6.079419 1 C py
72 4.745816 3 C s 190 3.664566 7 C py
74 3.652440 3 C py 102 -3.397244 4 C px
45 3.272212 2 C py 217 3.088203 9 H s
Vector 69 Occ=0.000000D+00 E= 1.162773D-01
MO Center= 3.6D-01, 1.6D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -3.581929 11 H s 547 -2.817549 23 H s
131 2.392707 5 C px 217 -2.301303 9 H s
315 2.212568 14 N s 75 2.115684 3 C pz
227 1.958173 10 H s 132 -1.829617 5 C py
286 1.821865 13 N s 160 -1.730589 6 C px
Vector 70 Occ=0.000000D+00 E= 1.254460D-01
MO Center= 7.0D-01, 6.8D-01, -1.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.455685 11 H s 207 3.386564 8 H s
547 -3.075000 23 H s 131 -2.889054 5 C px
227 -2.422323 10 H s 132 2.365450 5 C py
73 -2.317527 3 C px 315 -1.565340 14 N s
286 -1.545323 13 N s 189 -1.516616 7 C px
Vector 71 Occ=0.000000D+00 E= 1.345652D-01
MO Center= -1.1D+00, 7.5D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.048832 10 H s 547 3.516186 23 H s
75 -3.196857 3 C pz 217 -2.964295 9 H s
74 2.635824 3 C py 16 2.521425 1 C py
537 -2.200900 22 H s 104 1.916879 4 C pz
188 -1.732583 7 C s 189 1.703569 7 C px
Vector 72 Occ=0.000000D+00 E= 1.389620D-01
MO Center= 2.2D-01, 9.2D-01, -3.3D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.710362 10 H s 237 -5.076635 11 H s
188 4.150663 7 C s 547 4.017973 23 H s
73 4.014866 3 C px 207 3.724667 8 H s
131 3.521672 5 C px 189 -3.431048 7 C px
16 -3.248188 1 C py 44 -2.824011 2 C px
Vector 73 Occ=0.000000D+00 E= 1.417181D-01
MO Center= 3.1D-03, 1.1D+00, 2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.674687 9 H s 188 -3.335919 7 C s
207 3.201979 8 H s 227 2.544897 10 H s
191 2.300243 7 C pz 315 2.291014 14 N s
16 1.956529 1 C py 547 1.931704 23 H s
17 -1.878656 1 C pz 43 -1.706471 2 C s
Vector 74 Occ=0.000000D+00 E= 1.536285D-01
MO Center= -3.6D-01, 9.3D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.119698 7 C s 257 -8.487693 12 N s
44 -7.861155 2 C px 16 -5.682624 1 C py
315 -5.309594 14 N s 14 -4.958013 1 C s
43 4.445098 2 C s 190 -4.024443 7 C py
101 -2.990989 4 C s 344 2.428507 15 O s
Vector 75 Occ=0.000000D+00 E= 1.685262D-01
MO Center= 9.6D-02, -1.4D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.601902 13 N s 103 -8.726358 4 C py
161 -3.163062 6 C py 45 -2.970439 2 C py
72 2.760895 3 C s 237 -2.719231 11 H s
315 -2.442585 14 N s 257 -2.351541 12 N s
489 2.336983 20 O s 101 2.281427 4 C s
Vector 76 Occ=0.000000D+00 E= 1.766123D-01
MO Center= 7.4D-01, 3.1D-01, 3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.912697 7 C s 16 -5.735701 1 C py
14 -5.320513 1 C s 315 4.910526 14 N s
101 -4.800173 4 C s 160 -4.614460 6 C px
44 -3.891457 2 C px 72 -3.059122 3 C s
190 -3.058383 7 C py 75 2.793424 3 C pz
Vector 77 Occ=0.000000D+00 E= 1.780614D-01
MO Center= 5.3D-01, 1.1D-01, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.232076 7 C s 160 -9.642036 6 C px
257 -9.304439 12 N s 16 8.815961 1 C py
44 -8.044897 2 C px 101 7.087538 4 C s
315 6.655115 14 N s 14 6.577461 1 C s
45 6.469401 2 C py 15 6.467266 1 C px
Vector 78 Occ=0.000000D+00 E= 1.867936D-01
MO Center= 7.7D-03, 8.0D-01, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.160512 7 C s 16 -13.695311 1 C py
14 -12.150953 1 C s 101 -10.249201 4 C s
44 -8.967822 2 C px 190 -7.636042 7 C py
45 -7.030088 2 C py 72 -5.007259 3 C s
17 4.588244 1 C pz 74 -4.338141 3 C py
Vector 79 Occ=0.000000D+00 E= 1.917076D-01
MO Center= -4.5D-01, 3.5D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.447164 7 C s 14 11.435209 1 C s
16 10.560225 1 C py 101 9.491619 4 C s
45 7.706219 2 C py 190 7.251717 7 C py
17 -6.615253 1 C pz 46 5.859090 2 C pz
286 -5.581626 13 N s 72 5.093863 3 C s
Vector 80 Occ=0.000000D+00 E= 1.971419D-01
MO Center= 2.8D-01, 9.9D-01, -4.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.288150 7 C s 460 3.806738 19 O s
103 3.735576 4 C py 547 3.659060 23 H s
315 -3.624620 14 N s 101 -3.430929 4 C s
286 3.290607 13 N s 14 -3.132318 1 C s
237 2.539696 11 H s 130 -2.440342 5 C s
Vector 81 Occ=0.000000D+00 E= 2.050621D-01
MO Center= -1.1D-01, 1.4D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.925456 1 C s 188 5.692133 7 C s
257 5.601914 12 N s 101 -5.162593 4 C s
190 -4.544275 7 C py 72 -4.434909 3 C s
207 4.175352 8 H s 130 -3.642010 5 C s
45 -3.440559 2 C py 159 -3.330207 6 C s
Vector 82 Occ=0.000000D+00 E= 2.164570D-01
MO Center= 7.0D-02, 5.7D-01, 4.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.032808 7 C s 16 7.363815 1 C py
74 7.219825 3 C py 14 7.011477 1 C s
101 6.749489 4 C s 43 -4.454603 2 C s
217 3.903150 9 H s 190 3.799746 7 C py
44 3.759535 2 C px 45 3.446931 2 C py
Vector 83 Occ=0.000000D+00 E= 2.208240D-01
MO Center= -2.1D-01, -1.3D-01, -3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.757593 7 C s 102 -8.596367 4 C px
315 7.322985 14 N s 160 -7.304100 6 C px
257 -6.882578 12 N s 14 6.260209 1 C s
45 6.211126 2 C py 101 6.010663 4 C s
131 5.027715 5 C px 16 4.773135 1 C py
Vector 84 Occ=0.000000D+00 E= 2.224752D-01
MO Center= -9.1D-01, 6.1D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.883279 7 C s 73 7.164811 3 C px
14 -6.655775 1 C s 101 -6.502230 4 C s
547 6.375144 23 H s 15 -5.538150 1 C px
72 -4.963982 3 C s 286 -4.849213 13 N s
103 -4.620785 4 C py 189 4.027852 7 C px
Vector 85 Occ=0.000000D+00 E= 2.227070D-01
MO Center= 1.7D-01, 2.3D+00, -3.7D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.447533 7 C s 14 10.273329 1 C s
101 8.954390 4 C s 16 8.513027 1 C py
44 7.045054 2 C px 74 5.716498 3 C py
217 5.602747 9 H s 72 5.010462 3 C s
73 -4.715786 3 C px 344 -4.501642 15 O s
Vector 86 Occ=0.000000D+00 E= 2.277865D-01
MO Center= 7.8D-01, -6.1D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -7.391969 5 C px 237 6.437709 11 H s
188 -5.018154 7 C s 133 -4.772748 5 C pz
73 -4.322338 3 C px 74 4.281498 3 C py
75 -4.054309 3 C pz 315 -3.871966 14 N s
132 3.680957 5 C py 103 -3.318225 4 C py
Vector 87 Occ=0.000000D+00 E= 2.363187D-01
MO Center= -5.5D-01, 5.2D-01, 9.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.758812 7 C s 16 -13.289290 1 C py
14 -11.483598 1 C s 101 -9.972210 4 C s
74 -8.928314 3 C py 190 -7.474572 7 C py
257 -6.767917 12 N s 72 -6.374642 3 C s
227 5.825402 10 H s 15 -5.294219 1 C px
Vector 88 Occ=0.000000D+00 E= 2.373055D-01
MO Center= -5.5D-01, -1.8D-01, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.496655 7 C s 75 -5.541347 3 C pz
227 5.103796 10 H s 14 -4.895015 1 C s
191 4.730622 7 C pz 402 4.654460 17 O s
15 -4.355129 1 C px 104 4.012453 4 C pz
16 -3.813163 1 C py 101 -3.808786 4 C s
Vector 89 Occ=0.000000D+00 E= 2.438647D-01
MO Center= 6.6D-01, -8.1D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.437704 7 C s 16 7.182522 1 C py
75 -6.519964 3 C pz 286 6.068494 13 N s
315 5.818955 14 N s 14 5.511751 1 C s
489 -5.134324 20 O s 101 4.796673 4 C s
237 -4.746271 11 H s 131 4.686686 5 C px
Vector 90 Occ=0.000000D+00 E= 2.453463D-01
MO Center= 1.8D-01, 1.4D-01, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.799082 7 C s 286 9.599590 13 N s
103 6.644204 4 C py 74 5.612022 3 C py
16 5.475989 1 C py 17 -5.409952 1 C pz
344 5.188038 15 O s 402 -4.913254 17 O s
162 4.632251 6 C pz 101 4.316370 4 C s
Vector 91 Occ=0.000000D+00 E= 2.489800D-01
MO Center= -2.1D-02, -4.3D-01, -5.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.269431 7 C s 45 14.142405 2 C py
286 11.120014 13 N s 315 -9.950119 14 N s
14 8.936336 1 C s 103 8.517400 4 C py
101 6.509645 4 C s 190 6.454463 7 C py
75 6.388881 3 C pz 431 -6.133389 18 O s
Vector 92 Occ=0.000000D+00 E= 2.528696D-01
MO Center= 2.6D-01, 2.9D-01, -2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.190557 7 C s 16 17.668944 1 C py
14 11.776005 1 C s 101 10.910030 4 C s
44 7.488347 2 C px 189 6.634275 7 C px
72 6.570845 3 C s 102 -6.268157 4 C px
17 -6.051673 1 C pz 45 5.917664 2 C py
Vector 93 Occ=0.000000D+00 E= 2.560390D-01
MO Center= 4.0D-01, 7.8D-01, -4.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -11.931295 14 N s 16 -10.694133 1 C py
188 8.704761 7 C s 161 6.902541 6 C py
74 -6.762817 3 C py 160 6.652605 6 C px
489 6.594324 20 O s 43 6.210372 2 C s
257 -6.152293 12 N s 227 -5.914952 10 H s
Vector 94 Occ=0.000000D+00 E= 2.654989D-01
MO Center= 1.4D-01, 1.2D-01, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 8.453020 16 O s 257 -7.252182 12 N s
259 -7.180010 12 N py 45 5.679062 2 C py
16 -5.429941 1 C py 286 5.352188 13 N s
103 5.122292 4 C py 74 -5.008110 3 C py
133 4.811391 5 C pz 162 -4.153144 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.743732D-01
MO Center= 5.3D-01, 5.8D-01, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 15.524361 14 N s 257 10.653826 12 N s
160 -9.142923 6 C px 286 8.288585 13 N s
188 -7.698461 7 C s 373 -5.514991 16 O s
43 -5.423569 2 C s 489 -5.265998 20 O s
131 4.201746 5 C px 15 4.134384 1 C px
Vector 96 Occ=0.000000D+00 E= 2.776459D-01
MO Center= 5.2D-01, 1.4D+00, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.517299 7 C s 315 8.776247 14 N s
257 7.503282 12 N s 16 6.246644 1 C py
44 5.554404 2 C px 344 -5.318258 15 O s
402 -4.674184 17 O s 287 4.547794 13 N px
103 4.547205 4 C py 45 4.186330 2 C py
Vector 97 Occ=0.000000D+00 E= 2.823753D-01
MO Center= 4.3D-01, 3.6D-02, 1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.063300 7 C s 287 -9.165737 13 N px
317 7.726313 14 N py 460 -7.721987 19 O s
402 7.426992 17 O s 44 6.700785 2 C px
431 -6.658773 18 O s 73 -6.606363 3 C px
131 -6.248247 5 C px 16 6.228375 1 C py
Vector 98 Occ=0.000000D+00 E= 2.888978D-01
MO Center= -2.0D-01, -2.8D-01, -7.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.306345 7 C s 16 10.105095 1 C py
74 8.940516 3 C py 15 6.867420 1 C px
101 6.474509 4 C s 75 -5.144023 3 C pz
102 -5.131327 4 C px 160 -5.060984 6 C px
44 -4.873242 2 C px 45 -4.412858 2 C py
Vector 99 Occ=0.000000D+00 E= 2.915900D-01
MO Center= -3.1D-01, 5.5D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.210056 7 C s 257 -8.186304 12 N s
161 -8.150577 6 C py 15 -7.153188 1 C px
45 -6.883921 2 C py 74 6.402372 3 C py
103 -6.297776 4 C py 160 6.153879 6 C px
344 5.704775 15 O s 14 -5.344668 1 C s
Vector 100 Occ=0.000000D+00 E= 2.974687D-01
MO Center= 6.2D-02, -3.2D-02, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.983554 13 N s 17 10.657390 1 C pz
257 9.347095 12 N s 104 -8.189631 4 C pz
103 7.495247 4 C py 162 -7.428067 6 C pz
44 7.183555 2 C px 133 7.128401 5 C pz
16 7.097017 1 C py 45 -6.944918 2 C py
Vector 101 Occ=0.000000D+00 E= 2.988251D-01
MO Center= 2.3D-01, 1.0D+00, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.037810 7 C s 315 -20.416966 14 N s
160 16.579586 6 C px 16 -16.524653 1 C py
14 -10.544251 1 C s 74 -10.061954 3 C py
161 9.935166 6 C py 101 -9.904734 4 C s
43 9.781980 2 C s 15 -9.225558 1 C px
Vector 102 Occ=0.000000D+00 E= 3.009925D-01
MO Center= 4.1D-01, -6.8D-02, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -9.231672 6 C py 17 -8.095946 1 C pz
46 6.827251 2 C pz 103 -6.534200 4 C py
132 6.438878 5 C py 45 -6.253781 2 C py
16 5.942571 1 C py 257 5.906236 12 N s
317 5.555092 14 N py 162 4.702273 6 C pz
Vector 103 Occ=0.000000D+00 E= 3.075346D-01
MO Center= -2.7D-01, 6.7D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.888607 7 C s 44 -31.210343 2 C px
257 -28.790246 12 N s 16 -20.652826 1 C py
14 -19.649200 1 C s 286 15.650807 13 N s
101 -13.171317 4 C s 160 -12.080115 6 C px
74 -11.052994 3 C py 103 10.661434 4 C py
Vector 104 Occ=0.000000D+00 E= 3.141940D-01
MO Center= -8.5D-02, 5.8D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.479026 7 C s 45 -20.232754 2 C py
257 19.733891 12 N s 14 -19.095867 1 C s
101 -17.221996 4 C s 16 -13.114780 1 C py
190 -11.299289 7 C py 160 9.395559 6 C px
15 -9.311336 1 C px 72 -9.244104 3 C s
Vector 105 Occ=0.000000D+00 E= 3.152445D-01
MO Center= 3.3D-01, 1.3D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.328911 7 C s 315 17.200926 14 N s
103 -15.797650 4 C py 160 -14.028855 6 C px
286 -11.880352 13 N s 161 -11.844846 6 C py
460 -9.065753 19 O s 101 -7.383559 4 C s
317 7.327793 14 N py 131 7.173902 5 C px
Vector 106 Occ=0.000000D+00 E= 3.240884D-01
MO Center= 4.1D-01, 3.3D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 11.160936 14 N py 15 -10.186371 1 C px
161 -10.075221 6 C py 287 9.654010 13 N px
460 -8.861973 19 O s 188 8.614239 7 C s
131 8.426757 5 C px 132 8.116196 5 C py
74 -7.200120 3 C py 489 6.982664 20 O s
Vector 107 Occ=0.000000D+00 E= 3.298469D-01
MO Center= -2.1D-01, -1.4D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.629179 7 C s 16 -15.126744 1 C py
14 -9.307230 1 C s 101 -9.150257 4 C s
132 -8.775394 5 C py 287 -8.239570 13 N px
102 8.093464 4 C px 160 7.245625 6 C px
161 7.083939 6 C py 315 -6.952461 14 N s
Vector 108 Occ=0.000000D+00 E= 3.364585D-01
MO Center= -1.5D-01, -7.6D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.952726 7 C s 16 -7.800923 1 C py
286 -5.770672 13 N s 287 -5.765723 13 N px
45 -5.306861 2 C py 102 4.726361 4 C px
132 -4.408670 5 C py 14 -4.373589 1 C s
402 4.239945 17 O s 431 -3.467174 18 O s
Vector 109 Occ=0.000000D+00 E= 3.379697D-01
MO Center= 5.9D-01, -7.5D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -45.216982 7 C s 16 24.602456 1 C py
286 18.562177 13 N s 103 18.049328 4 C py
101 17.762710 4 C s 14 17.571479 1 C s
45 15.566694 2 C py 190 11.260005 7 C py
72 9.494843 3 C s 17 -8.920921 1 C pz
Vector 110 Occ=0.000000D+00 E= 3.404636D-01
MO Center= -5.4D-02, 7.2D-02, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.204506 14 N s 286 5.752902 13 N s
259 -5.667639 12 N py 344 -5.368947 15 O s
188 -5.202528 7 C s 257 5.110846 12 N s
17 -4.557119 1 C pz 44 3.960228 2 C px
15 -3.744461 1 C px 43 -3.703132 2 C s
Vector 111 Occ=0.000000D+00 E= 3.445534D-01
MO Center= -4.3D-01, 3.5D-01, -1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 15.553138 12 N s 188 -9.498744 7 C s
16 8.145692 1 C py 315 6.954320 14 N s
43 -6.915987 2 C s 44 4.814600 2 C px
286 4.748346 13 N s 39 -4.275085 2 C s
74 4.047106 3 C py 15 3.777495 1 C px
Vector 112 Occ=0.000000D+00 E= 3.473921D-01
MO Center= 1.1D-01, 6.4D-04, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -7.110985 2 C pz 44 -6.964017 2 C px
16 -6.355257 1 C py 161 5.531305 6 C py
103 4.741288 4 C py 257 -4.570773 12 N s
45 4.408634 2 C py 15 4.077001 1 C px
74 -3.994090 3 C py 227 -3.832144 10 H s
Vector 113 Occ=0.000000D+00 E= 3.551250D-01
MO Center= -6.7D-02, -6.4D-02, 8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.697342 7 C s 160 6.971049 6 C px
286 6.633009 13 N s 15 -6.383439 1 C px
44 6.362013 2 C px 315 -3.814029 14 N s
17 -3.613041 1 C pz 161 3.245390 6 C py
14 3.230418 1 C s 189 3.035457 7 C px
Vector 114 Occ=0.000000D+00 E= 3.644309D-01
MO Center= 4.2D-01, 8.9D-03, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.404856 7 C s 16 10.580645 1 C py
101 6.311310 4 C s 17 -6.079986 1 C pz
15 6.036168 1 C px 44 -5.874746 2 C px
162 5.311866 6 C pz 160 -4.596676 6 C px
75 -4.501613 3 C pz 73 4.404060 3 C px
Vector 115 Occ=0.000000D+00 E= 3.670518D-01
MO Center= -4.6D-02, 1.2D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.161348 7 C s 16 7.404647 1 C py
257 6.504816 12 N s 14 5.861109 1 C s
45 5.534513 2 C py 44 4.831926 2 C px
286 4.069445 13 N s 43 -4.033732 2 C s
402 -3.965165 17 O s 101 3.919419 4 C s
Vector 116 Occ=0.000000D+00 E= 3.767025D-01
MO Center= -5.5D-01, 5.1D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.844862 7 C s 16 15.434844 1 C py
14 11.052639 1 C s 101 10.916712 4 C s
74 7.015252 3 C py 72 6.490771 3 C s
44 6.016763 2 C px 190 5.292004 7 C py
317 5.280958 14 N py 43 -5.102740 2 C s
Vector 117 Occ=0.000000D+00 E= 3.777009D-01
MO Center= -3.4D-01, -3.7D-01, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.324288 13 N s 188 -9.025780 7 C s
257 -8.304896 12 N s 101 6.303185 4 C s
46 -5.899957 2 C pz 14 5.124388 1 C s
72 4.710360 3 C s 45 4.083238 2 C py
17 3.937937 1 C pz 104 3.754909 4 C pz
Vector 118 Occ=0.000000D+00 E= 3.821568D-01
MO Center= 1.3D+00, -1.0D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.427351 7 C s 14 -16.126074 1 C s
16 -13.830395 1 C py 101 -13.711791 4 C s
315 9.599438 14 N s 45 -9.139114 2 C py
72 -8.640152 3 C s 15 -8.533675 1 C px
190 -8.203340 7 C py 130 -6.626139 5 C s
Vector 119 Occ=0.000000D+00 E= 3.914779D-01
MO Center= 3.9D-01, -2.4D-01, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.935480 7 C s 132 -11.797345 5 C py
103 8.714865 4 C py 14 7.729599 1 C s
101 7.672092 4 C s 161 7.518418 6 C py
16 6.639948 1 C py 46 5.857557 2 C pz
160 5.452710 6 C px 44 5.165556 2 C px
Vector 120 Occ=0.000000D+00 E= 3.968306D-01
MO Center= -5.3D-01, -1.1D-01, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.306985 7 C s 257 -10.673790 12 N s
103 -6.015146 4 C py 45 5.921780 2 C py
14 5.810834 1 C s 101 5.681632 4 C s
73 -5.650709 3 C px 132 5.450414 5 C py
74 5.028315 3 C py 161 -4.568058 6 C py
Vector 121 Occ=0.000000D+00 E= 3.986983D-01
MO Center= 3.0D-02, -2.8D-02, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.262618 6 C px 74 -9.791905 3 C py
15 -8.769621 1 C px 259 -8.698112 12 N py
131 -8.273809 5 C px 103 8.269093 4 C py
45 8.203185 2 C py 161 7.900215 6 C py
44 7.711335 2 C px 102 6.829558 4 C px
Vector 122 Occ=0.000000D+00 E= 4.073966D-01
MO Center= -3.9D-02, -8.4D-02, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.700805 7 C s 14 -11.597279 1 C s
45 -11.211537 2 C py 101 -9.944420 4 C s
103 -8.726938 4 C py 132 8.080737 5 C py
161 -7.939816 6 C py 315 7.694907 14 N s
72 -6.898266 3 C s 130 -6.119664 5 C s
Vector 123 Occ=0.000000D+00 E= 4.139612D-01
MO Center= -8.3D-01, -6.5D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.982434 7 C s 46 -8.406647 2 C pz
16 -7.991258 1 C py 75 6.790628 3 C pz
15 -5.858984 1 C px 43 5.088582 2 C s
103 -5.018823 4 C py 287 4.884918 13 N px
317 4.843133 14 N py 260 4.831895 12 N pz
Vector 124 Occ=0.000000D+00 E= 4.182197D-01
MO Center= 5.7D-01, -8.3D-02, 8.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.611904 7 C s 16 -11.705423 1 C py
14 -9.931517 1 C s 101 -7.612756 4 C s
257 -6.368278 12 N s 131 -6.082033 5 C px
15 -5.535303 1 C px 44 -5.259168 2 C px
72 -4.741893 3 C s 102 4.709268 4 C px
Vector 125 Occ=0.000000D+00 E= 4.186837D-01
MO Center= -3.2D-01, 3.0D-01, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.996421 7 C s 317 8.155877 14 N py
15 8.133589 1 C px 259 7.232510 12 N py
160 -6.908168 6 C px 101 6.502549 4 C s
373 -6.476911 16 O s 16 5.826088 1 C py
161 -5.405205 6 C py 102 -5.315037 4 C px
Vector 126 Occ=0.000000D+00 E= 4.238196D-01
MO Center= -6.1D-01, 1.7D-01, 1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.219436 7 C s 287 -10.232016 13 N px
257 8.662215 12 N s 102 8.378885 4 C px
16 -8.117066 1 C py 14 -8.044077 1 C s
72 -7.266153 3 C s 431 -6.805013 18 O s
101 -6.682596 4 C s 402 5.709315 17 O s
Vector 127 Occ=0.000000D+00 E= 4.292344D-01
MO Center= 1.9D-01, 3.4D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.038188 7 C s 16 -12.917765 1 C py
45 -8.986362 2 C py 17 8.332039 1 C pz
14 -7.773162 1 C s 257 -7.335976 12 N s
287 -6.953482 13 N px 43 6.840615 2 C s
74 5.885020 3 C py 259 5.772781 12 N py
Vector 128 Occ=0.000000D+00 E= 4.324280D-01
MO Center= 9.5D-02, -1.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.027052 7 C s 45 8.352110 2 C py
132 -6.280939 5 C py 103 5.912491 4 C py
16 -5.156903 1 C py 74 -4.520477 3 C py
184 -4.508847 7 C s 161 4.376684 6 C py
286 -3.910397 13 N s 14 3.755837 1 C s
Vector 129 Occ=0.000000D+00 E= 4.332720D-01
MO Center= -3.7D-01, -9.3D-01, 8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -11.058114 4 C pz 257 -9.177481 12 N s
75 6.310357 3 C pz 133 5.722301 5 C pz
188 -5.564623 7 C s 45 5.501442 2 C py
287 -5.336201 13 N px 258 -5.170665 12 N px
14 4.860454 1 C s 289 4.757157 13 N pz
Vector 130 Occ=0.000000D+00 E= 4.400458D-01
MO Center= -1.5D-02, 1.3D-01, -6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.614369 7 C s 16 14.447783 1 C py
44 13.509717 2 C px 160 13.311683 6 C px
15 -13.199781 1 C px 131 -9.373736 5 C px
316 -7.879061 14 N px 101 6.969641 4 C s
258 -6.622906 12 N px 286 -6.603005 13 N s
Vector 131 Occ=0.000000D+00 E= 4.426953D-01
MO Center= 4.1D-01, 3.5D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.542094 7 C s 16 -18.445371 1 C py
15 -10.511500 1 C px 160 10.170834 6 C px
101 -9.520038 4 C s 14 -8.549476 1 C s
43 7.575329 2 C s 162 -5.010984 6 C pz
161 4.967401 6 C py 316 -4.663230 14 N px
Vector 132 Occ=0.000000D+00 E= 4.472340D-01
MO Center= -1.1D-01, -2.8D-02, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.361139 7 C s 161 -8.483919 6 C py
131 7.552635 5 C px 317 7.164027 14 N py
287 6.903120 13 N px 44 -6.618805 2 C px
74 -6.376785 3 C py 160 -5.518201 6 C px
102 -5.448380 4 C px 132 4.711746 5 C py
Vector 133 Occ=0.000000D+00 E= 4.478308D-01
MO Center= 3.7D-01, -2.1D-01, 5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.778317 7 C s 16 17.461345 1 C py
131 -13.550749 5 C px 101 11.676224 4 C s
73 -10.596590 3 C px 14 10.506579 1 C s
287 -6.724861 13 N px 44 6.682194 2 C px
43 -6.144103 2 C s 17 -5.637234 1 C pz
Vector 134 Occ=0.000000D+00 E= 4.553778D-01
MO Center= -5.8D-01, 3.8D-01, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.332488 7 C s 15 10.578615 1 C px
74 -9.143250 3 C py 317 -8.553161 14 N py
44 -8.355189 2 C px 16 -7.696814 1 C py
344 7.329505 15 O s 132 -7.281908 5 C py
161 6.978487 6 C py 14 -6.711388 1 C s
Vector 135 Occ=0.000000D+00 E= 4.593600D-01
MO Center= 1.0D-02, 4.1D-01, 1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.133790 7 C s 16 14.978488 1 C py
101 10.355206 4 C s 14 9.089864 1 C s
103 8.341735 4 C py 72 8.219596 3 C s
286 -6.859686 13 N s 132 -6.308091 5 C py
317 -5.638018 14 N py 39 -5.379569 2 C s
Vector 136 Occ=0.000000D+00 E= 4.638773D-01
MO Center= -5.6D-01, -7.1D-01, -1.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.488954 1 C px 44 -7.902723 2 C px
160 -7.598211 6 C px 73 7.514079 3 C px
258 6.588945 12 N px 288 6.532572 13 N py
547 5.054520 23 H s 188 -4.891905 7 C s
103 -4.571165 4 C py 97 -4.560615 4 C s
Vector 137 Occ=0.000000D+00 E= 4.676116D-01
MO Center= 3.5D-01, -6.2D-02, -2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.765738 7 C s 16 14.654835 1 C py
132 13.089607 5 C py 14 10.499213 1 C s
161 -10.179059 6 C py 101 9.484691 4 C s
103 -9.131345 4 C py 74 9.060710 3 C py
102 -7.904162 4 C px 160 -7.738212 6 C px
Vector 138 Occ=0.000000D+00 E= 4.698763D-01
MO Center= -3.4D-01, 7.9D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 16.547357 2 C py 188 -11.413402 7 C s
46 -8.702255 2 C pz 17 8.307253 1 C pz
74 -8.029592 3 C py 162 -7.166013 6 C pz
103 6.642508 4 C py 191 -6.210069 7 C pz
227 -6.130721 10 H s 16 -6.047781 1 C py
Vector 139 Occ=0.000000D+00 E= 4.718264D-01
MO Center= -5.8D-01, -1.5D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.976233 7 C s 16 12.363617 1 C py
101 8.033573 4 C s 316 -7.374970 14 N px
160 6.708761 6 C px 75 -6.553117 3 C pz
14 6.247852 1 C s 15 -6.107987 1 C px
131 -5.278023 5 C px 73 -5.119572 3 C px
Vector 140 Occ=0.000000D+00 E= 4.793920D-01
MO Center= 7.1D-01, 7.3D-01, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.252656 7 C s 317 14.241398 14 N py
161 -13.391300 6 C py 132 11.331951 5 C py
103 -9.199945 4 C py 489 8.762954 20 O s
14 -7.770619 1 C s 15 -6.836700 1 C px
257 -6.434229 12 N s 45 -6.081563 2 C py
Vector 141 Occ=0.000000D+00 E= 4.866674D-01
MO Center= -8.6D-01, -1.2D+00, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -12.328134 4 C py 44 11.377101 2 C px
74 10.624348 3 C py 45 -8.549044 2 C py
132 7.723092 5 C py 161 -6.670267 6 C py
15 -6.298291 1 C px 317 6.030305 14 N py
73 -5.566973 3 C px 288 5.516017 13 N py
Vector 142 Occ=0.000000D+00 E= 4.944854D-01
MO Center= -3.0D-01, -1.6D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -10.436460 4 C py 160 -9.556840 6 C px
15 9.251834 1 C px 131 8.941962 5 C px
102 -8.388648 4 C px 97 -7.565132 4 C s
288 7.497621 13 N py 287 6.027220 13 N px
132 6.018844 5 C py 44 -5.701959 2 C px
Vector 143 Occ=0.000000D+00 E= 4.955391D-01
MO Center= 7.8D-01, -5.7D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -11.427845 14 N s 45 -8.761489 2 C py
188 8.213338 7 C s 103 -8.024549 4 C py
259 7.498130 12 N py 316 -6.732790 14 N px
489 6.349136 20 O s 155 -6.188164 6 C s
460 5.784318 19 O s 189 -5.477365 7 C px
Vector 144 Occ=0.000000D+00 E= 4.996730D-01
MO Center= -3.4D-01, 8.6D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.708170 7 C s 16 7.371805 1 C py
74 7.256415 3 C py 15 6.520436 1 C px
259 6.197752 12 N py 315 5.837029 14 N s
489 -5.152023 20 O s 43 -4.928679 2 C s
286 4.918277 13 N s 344 4.651681 15 O s
Vector 145 Occ=0.000000D+00 E= 5.038571D-01
MO Center= -2.7D-01, -5.6D-02, 6.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 13.243374 13 N px 44 -11.896952 2 C px
188 -11.419397 7 C s 15 10.777044 1 C px
102 -10.344736 4 C px 45 9.782481 2 C py
74 -9.314063 3 C py 160 -9.066432 6 C px
402 -8.781474 17 O s 73 8.356196 3 C px
center of mass
--------------
x = 0.00811144 y = -0.05169258 z = 0.09222621
moments of inertia (a.u.)
------------------
3792.273683402665 -146.921168216959 -603.320877929269
-146.921168216959 3565.653840583923 181.146469536242
-603.320877929269 181.146469536242 6633.002009353682
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.017895 -0.268166 -0.268166 0.518437
1 0 1 0 0.974781 0.553709 0.553709 -0.132637
1 0 0 1 -0.500052 -4.673520 -4.673520 8.846989
2 2 0 0 -107.151931 -866.008385 -866.008385 1624.864839
2 1 1 0 -1.210498 -40.378687 -40.378687 79.546877
2 1 0 1 -4.985515 -157.241381 -157.241381 309.497247
2 0 2 0 -102.965180 -939.444236 -939.444236 1775.923292
2 0 1 1 -1.403871 48.473690 48.473690 -98.351251
2 0 0 2 -73.424384 -134.549662 -134.549662 195.674941
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.351196 2.554227 -0.139110 -0.001629 0.000376 0.002758
2 C -1.925002 1.275005 -0.427703 -0.000977 -0.002297 -0.006207
3 C -2.194098 -1.528547 -0.682278 0.001084 0.001150 0.000894
4 C 0.088378 -2.783285 0.352069 -0.000540 0.001382 -0.003303
5 C 2.283543 -1.572539 0.794627 -0.001172 0.000813 0.001164
6 C 2.501700 1.059701 0.459154 -0.000425 -0.000521 0.001636
7 C 0.573407 5.328498 -0.689205 -0.001162 -0.000558 -0.002358
8 H 2.221661 5.635699 -1.883394 0.000767 0.000168 0.000394
9 H 0.925594 6.420664 1.023065 0.001122 0.000421 -0.000046
10 H -1.128284 6.043819 -1.574369 -0.000409 0.000033 0.000612
11 H 3.907151 -2.617990 1.448835 -0.000024 0.000117 -0.000703
12 N -4.283771 2.565956 -0.399926 -0.002385 -0.002393 0.001112
13 N -0.106926 -5.416761 0.958744 -0.000652 0.000338 0.001298
14 N 4.944003 2.089961 0.922011 -0.002047 0.000322 -0.000330
15 O -6.134588 1.353286 -1.135530 0.002512 -0.003115 0.000106
16 O -4.450120 4.759541 0.387099 0.000565 0.006625 0.001719
17 O 1.805515 -6.642659 1.425099 -0.001112 -0.003096 -0.000528
18 O -2.229130 -6.332397 0.987727 0.003304 0.002350 0.000181
19 O 5.235873 4.398061 0.956898 0.000231 -0.000701 -0.000031
20 O 6.719830 0.628770 1.318637 0.003707 -0.000119 0.001162
21 O -2.508537 -2.323381 -3.274462 -0.004652 0.000778 -0.001157
22 H -2.999610 -0.852765 -4.201293 0.003557 -0.001281 0.001362
23 H -3.866708 -2.164279 0.339268 0.000336 -0.000792 0.000265
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1076.68 |
----------------------------------------
| WALL | 0.29 | 1081.81 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -960.25406536 -1.1D-03 0.00676 0.00109 0.05899 0.21899 61763.0
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 1.39011 -0.00004
2 Stretch 1 6 1.42153 0.00130
3 Stretch 1 7 1.50128 0.00036
4 Stretch 2 3 1.49647 -0.00131
5 Stretch 2 12 1.42300 -0.00004
6 Stretch 3 4 1.48301 -0.00061
7 Stretch 3 21 1.44438 0.00008
8 Stretch 3 23 1.09033 0.00010
9 Stretch 4 5 1.34712 -0.00013
10 Stretch 4 13 1.43381 0.00050
11 Stretch 5 6 1.40893 -0.00065
12 Stretch 5 11 1.07893 -0.00030
13 Stretch 6 14 1.42392 0.00166
14 Stretch 7 8 1.08928 0.00041
15 Stretch 7 9 1.09076 0.00038
16 Stretch 7 10 1.08332 0.00009
17 Stretch 12 15 1.23393 -0.00041
18 Stretch 12 16 1.23638 0.00676
19 Stretch 13 17 1.22716 0.00061
20 Stretch 13 18 1.22319 -0.00396
21 Stretch 14 19 1.23126 -0.00067
22 Stretch 14 20 1.23492 0.00309
23 Stretch 21 22 0.95588 -0.00271
24 Bend 1 2 3 125.10733 0.00017
25 Bend 1 2 12 121.67768 0.00049
26 Bend 1 6 5 120.83038 -0.00058
27 Bend 1 6 14 123.49764 -0.00004
28 Bend 1 7 8 108.73229 -0.00004
29 Bend 1 7 9 111.74353 0.00022
30 Bend 1 7 10 111.12617 -0.00002
31 Bend 2 1 6 116.56448 -0.00029
32 Bend 2 1 7 121.51781 0.00024
33 Bend 2 3 4 109.45942 0.00041
34 Bend 2 3 21 112.65308 -0.00021
35 Bend 2 3 23 109.78550 -0.00004
36 Bend 2 12 15 116.31547 -0.00285
37 Bend 2 12 16 121.10812 0.00085
38 Bend 3 2 12 113.16607 -0.00069
39 Bend 3 4 5 123.60933 0.00054
40 Bend 3 4 13 117.32865 -0.00134
41 Bend 3 21 22 106.35137 -0.00056
42 Bend 4 3 21 108.29826 0.00006
43 Bend 4 3 23 109.87812 -0.00017
44 Bend 4 5 6 121.26221 -0.00013
45 Bend 4 5 11 119.90643 0.00010
46 Bend 4 13 17 119.95925 0.00283
47 Bend 4 13 18 117.00031 -0.00188
48 Bend 5 4 13 119.04479 0.00080
49 Bend 5 6 14 115.54544 0.00063
50 Bend 6 1 7 121.63662 0.00004
51 Bend 6 5 11 118.82339 0.00003
52 Bend 6 14 19 119.75203 -0.00071
53 Bend 6 14 20 118.69733 0.00178
54 Bend 8 7 9 105.42831 -0.00045
55 Bend 8 7 10 111.26022 0.00030
56 Bend 9 7 10 108.42500 -0.00001
57 Bend 15 12 16 122.54890 0.00199
58 Bend 17 13 18 123.04018 -0.00095
59 Bend 19 14 20 121.54149 -0.00108
60 Bend 21 3 23 106.70768 -0.00006
61 Torsion 1 2 3 4 21.06076 -0.00025
62 Torsion 1 2 3 21 -99.48846 -0.00047
63 Torsion 1 2 3 23 141.74770 -0.00023
64 Torsion 1 2 12 15 166.86568 0.00065
65 Torsion 1 2 12 16 -14.99528 0.00064
66 Torsion 1 6 5 4 5.68841 -0.00025
67 Torsion 1 6 5 11 -173.28352 -0.00033
68 Torsion 1 6 14 19 4.22878 0.00000
69 Torsion 1 6 14 20 -176.85433 -0.00016
70 Torsion 2 1 6 5 -1.48621 0.00031
71 Torsion 2 1 6 14 -177.21184 0.00015
72 Torsion 2 1 7 8 -131.49313 -0.00002
73 Torsion 2 1 7 9 112.55113 0.00044
74 Torsion 2 1 7 10 -8.70706 0.00032
75 Torsion 2 3 4 5 -16.32066 0.00029
76 Torsion 2 3 4 13 162.15183 -0.00005
77 Torsion 2 3 21 22 -17.72400 0.00110
78 Torsion 3 2 1 6 -13.15095 -0.00005
79 Torsion 3 2 1 7 160.85369 -0.00019
80 Torsion 3 2 12 15 -15.55518 0.00016
81 Torsion 3 2 12 16 162.58386 0.00015
82 Torsion 3 4 5 6 4.54834 -0.00023
83 Torsion 3 4 5 11 -176.49073 -0.00016
84 Torsion 3 4 13 17 168.15820 -0.00043
85 Torsion 3 4 13 18 -12.02166 -0.00007
86 Torsion 4 3 2 12 -156.42084 0.00026
87 Torsion 4 3 21 22 -138.93720 0.00068
88 Torsion 4 5 6 14 -178.26169 -0.00014
89 Torsion 5 4 3 21 106.84607 0.00033
90 Torsion 5 4 3 23 -136.95125 0.00020
91 Torsion 5 4 13 17 -13.29694 -0.00076
92 Torsion 5 4 13 18 166.52320 -0.00040
93 Torsion 5 6 1 7 -175.48318 0.00043
94 Torsion 5 6 14 19 -171.70355 -0.00010
95 Torsion 5 6 14 20 7.21334 -0.00026
96 Torsion 6 1 2 12 164.12823 -0.00063
97 Torsion 6 1 7 8 42.20723 -0.00017
98 Torsion 6 1 7 9 -73.74851 0.00028
99 Torsion 6 1 7 10 164.99330 0.00016
100 Torsion 6 5 4 13 -173.89943 0.00015
101 Torsion 7 1 2 12 -21.86713 -0.00076
102 Torsion 7 1 6 14 8.79119 0.00027
103 Torsion 11 5 4 13 5.06150 0.00022
104 Torsion 11 5 6 14 2.76638 -0.00021
105 Torsion 12 2 3 21 83.02994 0.00004
106 Torsion 12 2 3 23 -35.73390 0.00028
107 Torsion 13 4 3 21 -74.68144 -0.00002
108 Torsion 13 4 3 23 41.52124 -0.00015
109 Torsion 22 21 3 23 102.82235 0.00088
Restricting large step in mode 1 eval= 1.8D-03 step=-5.5D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.15876E-07
Largest S eigenvalue : 7.17185E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.16D-07 8.41D-07 9.84D-07 1.47D-06 2.83D-06 7.17D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 61271.9
Time prior to 1st pass: 61271.9
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685089
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2515553138 -2.23D+03 5.32D-04 2.03D-02 61620.3
d= 0,ls=0.0,diis 2 -960.2546361712 -3.08D-03 6.90D-05 4.01D-04 62032.1
d= 0,ls=0.0,diis 3 -960.2546412959 -5.12D-06 3.69D-05 6.37D-04 62444.6
d= 0,ls=0.0,diis 4 -960.2546897347 -4.84D-05 1.58D-05 1.24D-04 62856.2
d= 0,ls=0.0,diis 5 -960.2546999515 -1.02D-05 6.21D-06 1.95D-05 63267.9
d= 0,ls=0.0,diis 6 -960.2547019765 -2.03D-06 2.04D-06 9.17D-07 63679.3
d= 0,ls=0.0,diis 7 -960.2547020637 -8.72D-08 9.18D-07 3.30D-07 64090.9
Total DFT energy = -960.254702063661
One electron energy = -3857.951475615940
Coulomb energy = 1746.054781326006
Exchange-Corr. energy = -120.214626560586
Nuclear repulsion energy = 1271.856618786858
Numeric. integr. density = 125.999938224087
Total iterative time = 2819.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011817D+01
MO Center= 3.0D-01, 2.8D+00, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565131 7 C s 176 0.454898 7 C s
Vector 18 Occ=2.000000D+00 E=-1.146165D+00
MO Center= -9.4D-02, -3.1D+00, 6.0D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.392967 13 N s 423 -0.265729 18 O s
394 -0.261300 17 O s
Vector 19 Occ=2.000000D+00 E=-1.140733D+00
MO Center= -2.3D+00, 1.5D+00, -1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.383594 12 N s 336 -0.256892 15 O s
365 -0.255207 16 O s
Vector 20 Occ=2.000000D+00 E=-1.140331D+00
MO Center= 2.6D+00, 1.2D+00, 4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.382197 14 N s 452 -0.258681 19 O s
481 -0.253483 20 O s
Vector 21 Occ=2.000000D+00 E=-9.647930D-01
MO Center= -1.2D-01, -3.1D+00, 5.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.353764 17 O s 423 -0.348030 18 O s
398 0.248552 17 O s 427 -0.243186 18 O s
279 0.206773 13 N px
Vector 22 Occ=2.000000D+00 E=-9.595563D-01
MO Center= -2.4D+00, 1.3D+00, -2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.347711 16 O s 336 0.335571 15 O s
369 -0.245589 16 O s 340 0.237731 15 O s
251 -0.165289 12 N py
Vector 23 Occ=2.000000D+00 E=-9.576739D-01
MO Center= 2.9D+00, 1.2D+00, 5.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 -0.354702 20 O s 452 0.353498 19 O s
456 0.259162 19 O s 485 -0.256814 20 O s
309 0.194451 14 N py
Vector 24 Occ=2.000000D+00 E=-9.413665D-01
MO Center= -1.4D+00, -8.7D-01, -1.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.477619 21 O s 514 -0.325268 21 O s
64 -0.166385 3 C s 506 0.162284 21 O s
Vector 25 Occ=2.000000D+00 E=-8.122832D-01
MO Center= 3.2D-01, 1.9D-01, 4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.240764 6 C s 6 0.216107 1 C s
35 0.187215 2 C s 122 0.186268 5 C s
93 0.180421 4 C s
Vector 26 Occ=2.000000D+00 E=-7.508756D-01
MO Center= -2.8D-01, -4.8D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.273045 4 C s 35 -0.195918 2 C s
6 -0.176654 1 C s 122 0.161700 5 C s
Vector 27 Occ=2.000000D+00 E=-7.379545D-01
MO Center= 4.0D-01, 3.4D-01, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.252290 6 C s 35 -0.193481 2 C s
Vector 28 Occ=2.000000D+00 E=-6.695890D-01
MO Center= 9.8D-02, 1.6D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.299413 7 C s 6 -0.215177 1 C s
Vector 29 Occ=2.000000D+00 E=-6.326899D-01
MO Center= 4.0D-01, -5.0D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.206904 13 N s 307 0.174398 14 N s
122 -0.171981 5 C s 188 0.153914 7 C s
Vector 30 Occ=2.000000D+00 E=-6.119890D-01
MO Center= -3.5D-01, -4.1D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318641 3 C s 122 -0.258430 5 C s
Vector 31 Occ=2.000000D+00 E=-5.753388D-01
MO Center= 1.1D-01, 8.8D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.276773 7 C s 6 0.218710 1 C s
278 0.150895 13 N s
Vector 32 Occ=2.000000D+00 E=-4.989041D-01
MO Center= 3.5D-01, 8.8D-01, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.222680 14 N s 249 -0.188583 12 N s
485 -0.179663 20 O s 481 -0.178231 20 O s
151 -0.175754 6 C s 456 -0.164956 19 O s
340 0.163840 15 O s 452 -0.158591 19 O s
336 0.157627 15 O s
Vector 33 Occ=2.000000D+00 E=-4.893356D-01
MO Center= -3.6D-01, -2.8D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.188954 13 N s 369 0.177298 16 O s
249 -0.168816 12 N s 365 0.167276 16 O s
93 -0.164854 4 C s 398 -0.160831 17 O s
394 -0.153507 17 O s 423 -0.151400 18 O s
427 -0.150829 18 O s
Vector 34 Occ=2.000000D+00 E=-4.676303D-01
MO Center= 1.8D-01, -1.3D+00, 4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.182332 7 C s 427 -0.178542 18 O s
398 -0.172849 17 O s 394 -0.165787 17 O s
280 -0.163767 13 N py 423 -0.163050 18 O s
278 0.153894 13 N s
Vector 35 Occ=2.000000D+00 E=-4.523592D-01
MO Center= -6.5D-01, -3.1D-01, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.191137 7 C s
Vector 36 Occ=2.000000D+00 E=-4.389710D-01
MO Center= 1.1D+00, 8.5D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.325270 7 C s 310 -0.253580 14 N pz
16 -0.215340 1 C py 306 -0.161315 14 N pz
314 -0.153172 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.371775D-01
MO Center= -5.6D-01, -4.5D-01, 2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.195219 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.300602D-01
MO Center= 8.3D-01, 3.5D-01, 3.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.187081 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.272156D-01
MO Center= -2.7D-01, -7.5D-02, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.152406 13 N pz
Vector 40 Occ=2.000000D+00 E=-4.251384D-01
MO Center= 2.9D-01, -5.7D-01, 2.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.175907 17 O s 394 -0.153740 17 O s
Vector 41 Occ=2.000000D+00 E=-4.213339D-01
MO Center= -6.1D-01, -9.2D-01, 5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.227982 7 C s 340 0.161004 15 O s
16 0.152719 1 C py
Vector 42 Occ=2.000000D+00 E=-4.085368D-01
MO Center= 9.4D-01, -7.4D-01, 4.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.155622 13 N px 427 -0.153861 18 O s
Vector 43 Occ=2.000000D+00 E=-3.999848D-01
MO Center= -1.3D+00, 6.8D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.190114 12 N py 369 -0.176223 16 O s
Vector 44 Occ=2.000000D+00 E=-3.821575D-01
MO Center= 7.0D-01, 3.2D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.146528 5 C py 188 -0.137656 7 C s
Vector 45 Occ=2.000000D+00 E=-3.671555D-01
MO Center= -8.2D-01, -2.7D-01, -4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.179402 3 C pz 513 -0.150160 21 O pz
Vector 46 Occ=2.000000D+00 E=-3.333840D-01
MO Center= 3.1D-01, 2.2D+00, -1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.206316 7 C pz 215 -0.204160 9 H s
Vector 47 Occ=2.000000D+00 E=-3.215882D-01
MO Center= -2.5D-02, 1.2D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.169470 3 C px 123 -0.165412 5 C px
94 0.161628 4 C px
Vector 48 Occ=2.000000D+00 E=-3.154686D-01
MO Center= -1.9D-02, 1.2D+00, -6.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.177301 8 H s 512 -0.174318 21 O py
181 0.156564 7 C px
Vector 49 Occ=2.000000D+00 E=-2.930653D-01
MO Center= 3.1D-01, 1.2D+00, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.172791 10 H s 181 -0.162832 7 C px
Vector 50 Occ=2.000000D+00 E=-2.649308D-01
MO Center= -8.2D-01, -2.8D-01, -8.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.234673 21 O py 516 0.197499 21 O py
514 -0.173073 21 O s 508 0.161287 21 O py
66 -0.154653 3 C py
Vector 51 Occ=2.000000D+00 E=-2.510425D-01
MO Center= 6.4D-01, 1.4D-01, 7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.193938 6 C pz 125 -0.190178 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.197745D-01
MO Center= 2.3D-01, -2.7D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.171472 18 O py 453 -0.167293 19 O px
396 0.164336 17 O py 366 0.163940 16 O px
457 -0.156335 19 O px 429 0.154018 18 O py
370 0.152267 16 O px
Vector 53 Occ=2.000000D+00 E=-2.110698D-01
MO Center= -1.1D+00, -1.2D+00, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.199050 12 N s 397 -0.194769 17 O pz
44 0.180039 2 C px 401 -0.177360 17 O pz
425 0.170341 18 O py 429 0.155184 18 O py
103 -0.152468 4 C py
Vector 54 Occ=2.000000D+00 E=-2.105343D-01
MO Center= -2.0D-01, -5.6D-01, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.187750 17 O py 368 0.172028 16 O pz
400 0.170461 17 O py 372 0.156982 16 O pz
339 -0.150374 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.091389D-01
MO Center= -9.7D-01, -1.5D+00, 3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.250701 18 O pz 397 -0.228857 17 O pz
430 0.226571 18 O pz 401 -0.209755 17 O pz
257 -0.179273 12 N s 422 0.168339 18 O pz
188 -0.167950 7 C s 339 -0.157193 15 O pz
393 -0.153462 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.074154D-01
MO Center= 2.5D+00, 1.3D+00, 4.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.296887 20 O pz 488 0.271299 20 O pz
455 -0.254994 19 O pz 459 -0.234575 19 O pz
480 0.199811 20 O pz 188 -0.194160 7 C s
451 -0.171166 19 O pz 315 0.167969 14 N s
Vector 57 Occ=2.000000D+00 E=-2.031421D-01
MO Center= 3.1D-01, 1.1D+00, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 -0.180342 20 O px 486 -0.163493 20 O px
338 0.155707 15 O py
Vector 58 Occ=2.000000D+00 E=-1.925739D-01
MO Center= -5.3D-01, -2.0D+00, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.218478 18 O py 429 0.211426 18 O py
395 -0.182431 17 O px 287 0.177763 13 N px
400 -0.169398 17 O py 396 -0.169035 17 O py
431 0.160028 18 O s 399 -0.154979 17 O px
424 -0.153465 18 O px
Vector 59 Occ=2.000000D+00 E=-1.878445D-01
MO Center= -7.5D-01, 6.7D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.238569 16 O px 370 -0.229223 16 O px
338 -0.204808 15 O py 342 -0.183445 15 O py
362 -0.161960 16 O px 188 0.155569 7 C s
453 0.153043 19 O px
Vector 60 Occ=2.000000D+00 E=-1.840767D-01
MO Center= -1.2D+00, -4.2D-01, -7.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.284442 21 O px 515 0.270048 21 O px
507 0.192518 21 O px 366 -0.159517 16 O px
370 -0.155652 16 O px
Vector 61 Occ=2.000000D+00 E=-1.816291D-01
MO Center= 1.5D+00, 8.4D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.254301 19 O px 457 0.248803 19 O px
483 -0.224462 20 O py 487 -0.199486 20 O py
317 0.185159 14 N py 460 -0.181426 19 O s
449 0.172629 19 O px 479 -0.154313 20 O py
Vector 62 Occ=2.000000D+00 E=-1.737109D-01
MO Center= -1.8D-01, -2.5D-01, 9.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.164294 2 C pz 96 -0.162187 4 C pz
9 0.159475 1 C pz
Vector 63 Occ=2.000000D+00 E=-1.122271D-01
MO Center= 1.1D-01, 7.6D-02, 3.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.214480 6 C pz 158 0.210213 6 C pz
42 -0.201703 2 C pz 38 -0.199836 2 C pz
96 -0.168349 4 C pz 100 -0.155197 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.889564D-02
MO Center= -7.2D-01, -9.3D-02, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.224747 1 C pz 256 -0.210065 12 N pz
17 0.193471 1 C pz 9 0.191609 1 C pz
285 0.184391 13 N pz 252 -0.184356 12 N pz
227 -0.173742 10 H s 129 -0.166219 5 C pz
281 0.163150 13 N pz 343 0.159342 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.074279D-02
MO Center= 1.3D+00, -2.3D-02, 4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.895647 7 C s 16 0.606642 1 C py
101 0.325438 4 C s 74 0.316878 3 C py
14 0.297835 1 C s 314 -0.285539 14 N pz
310 -0.249386 14 N pz 547 0.246849 23 H s
43 -0.241623 2 C s 191 -0.234944 7 C pz
Vector 66 Occ=0.000000D+00 E= 8.068176D-02
MO Center= -3.4D-01, 1.3D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.183876 2 C px 188 1.133562 7 C s
257 -1.056470 12 N s 227 -1.028694 10 H s
537 -0.859685 22 H s 75 -0.666370 3 C pz
344 0.664315 15 O s 259 0.619677 12 N py
15 0.548269 1 C px 189 -0.460087 7 C px
Vector 67 Occ=0.000000D+00 E= 9.518019D-02
MO Center= 3.0D-01, 2.6D+00, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.414618 7 C s 14 -3.311938 1 C s
44 -3.204232 2 C px 16 -3.187810 1 C py
101 -2.819311 4 C s 45 -2.666478 2 C py
43 2.502156 2 C s 207 -2.037272 8 H s
227 -1.814771 10 H s 74 -1.809653 3 C py
Vector 68 Occ=0.000000D+00 E= 1.127865D-01
MO Center= -4.4D-01, 1.7D+00, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.916135 7 C s 14 7.228753 1 C s
101 7.041577 4 C s 16 5.924576 1 C py
72 4.798737 3 C s 74 3.664856 3 C py
190 3.630458 7 C py 102 -3.509603 4 C px
45 3.470060 2 C py 217 3.101734 9 H s
Vector 69 Occ=0.000000D+00 E= 1.165262D-01
MO Center= 3.8D-01, 1.7D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.616789 11 H s 547 2.762020 23 H s
131 -2.387120 5 C px 217 2.357014 9 H s
315 -2.184990 14 N s 227 -2.016562 10 H s
75 -2.001978 3 C pz 286 -1.882443 13 N s
132 1.838595 5 C py 160 1.696758 6 C px
Vector 70 Occ=0.000000D+00 E= 1.255360D-01
MO Center= 7.2D-01, 6.8D-01, -1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.500790 11 H s 207 3.422130 8 H s
547 -3.096527 23 H s 131 -2.928281 5 C px
132 2.391977 5 C py 73 -2.313506 3 C px
227 -2.297306 10 H s 315 -1.584029 14 N s
217 -1.537107 9 H s 286 -1.489509 13 N s
Vector 71 Occ=0.000000D+00 E= 1.347956D-01
MO Center= -1.0D+00, 8.7D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.340348 10 H s 547 -3.422818 23 H s
75 3.109387 3 C pz 217 3.097028 9 H s
74 -2.751161 3 C py 16 -2.704940 1 C py
537 2.163380 22 H s 188 2.056442 7 C s
104 -1.836720 4 C pz 189 -1.809260 7 C px
Vector 72 Occ=0.000000D+00 E= 1.391819D-01
MO Center= 1.5D-01, 8.4D-01, -3.4D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.203419 10 H s 237 4.939391 11 H s
547 -4.420716 23 H s 73 -4.184223 3 C px
207 -3.978074 8 H s 188 -3.732118 7 C s
131 -3.478072 5 C px 189 3.243289 7 C px
16 2.851166 1 C py 132 2.604493 5 C py
Vector 73 Occ=0.000000D+00 E= 1.420844D-01
MO Center= -4.8D-02, 9.9D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.784644 7 C s 217 3.586397 9 H s
227 -2.914848 10 H s 207 -2.880730 8 H s
315 -2.326065 14 N s 191 -2.317513 7 C pz
16 -2.224645 1 C py 17 2.027556 1 C pz
44 -1.892750 2 C px 43 1.890426 2 C s
Vector 74 Occ=0.000000D+00 E= 1.538157D-01
MO Center= -3.5D-01, 9.4D-01, -6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.787815 7 C s 257 8.473118 12 N s
44 7.883590 2 C px 16 5.526590 1 C py
315 5.233869 14 N s 14 4.732687 1 C s
43 -4.550779 2 C s 190 3.952291 7 C py
101 2.891204 4 C s 344 -2.425668 15 O s
Vector 75 Occ=0.000000D+00 E= 1.683607D-01
MO Center= 7.7D-02, -1.4D+00, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.449081 13 N s 103 -8.612347 4 C py
161 -3.284570 6 C py 72 2.802945 3 C s
45 -2.653409 2 C py 237 -2.599380 11 H s
101 2.454306 4 C s 257 -2.437186 12 N s
130 2.338928 5 C s 132 2.294159 5 C py
Vector 76 Occ=0.000000D+00 E= 1.765634D-01
MO Center= 7.0D-01, 3.8D-01, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.315682 7 C s 16 5.325177 1 C py
315 -5.178684 14 N s 160 5.111011 6 C px
14 4.960790 1 C s 101 4.524895 4 C s
44 4.468532 2 C px 72 2.919257 3 C s
190 2.863443 7 C py 75 -2.749431 3 C pz
Vector 77 Occ=0.000000D+00 E= 1.780986D-01
MO Center= 5.4D-01, 3.4D-02, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.845839 7 C s 16 9.445427 1 C py
160 -9.407067 6 C px 257 -8.868542 12 N s
44 -7.615820 2 C px 101 7.565506 4 C s
45 7.283276 2 C py 14 7.099973 1 C s
15 6.564700 1 C px 315 6.381914 14 N s
Vector 78 Occ=0.000000D+00 E= 1.870169D-01
MO Center= 3.0D-02, 7.9D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.164759 7 C s 16 -13.740980 1 C py
14 -12.073656 1 C s 101 -10.404750 4 C s
44 -9.152459 2 C px 190 -7.648660 7 C py
45 -7.218555 2 C py 72 -5.215805 3 C s
17 4.969641 1 C pz 43 4.570830 2 C s
Vector 79 Occ=0.000000D+00 E= 1.917148D-01
MO Center= -5.1D-01, 3.9D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.554498 7 C s 14 -10.579321 1 C s
16 -9.544997 1 C py 101 -8.782927 4 C s
45 -7.492913 2 C py 190 -6.746504 7 C py
17 6.510604 1 C pz 46 -6.018289 2 C pz
286 5.553438 13 N s 72 -4.747025 3 C s
Vector 80 Occ=0.000000D+00 E= 1.971202D-01
MO Center= 3.5D-01, 1.0D+00, -4.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.591176 7 C s 460 3.856070 19 O s
547 3.688268 23 H s 315 -3.645180 14 N s
103 3.643804 4 C py 101 -3.131395 4 C s
286 2.979739 13 N s 14 -2.786811 1 C s
237 2.534311 11 H s 227 -2.425724 10 H s
Vector 81 Occ=0.000000D+00 E= 2.049439D-01
MO Center= -1.5D-01, 1.4D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.642374 1 C s 257 5.617143 12 N s
188 5.137191 7 C s 101 -4.946284 4 C s
190 -4.494675 7 C py 72 -4.291719 3 C s
207 4.101110 8 H s 130 -3.556433 5 C s
45 -3.540959 2 C py 159 -3.345438 6 C s
Vector 82 Occ=0.000000D+00 E= 2.166765D-01
MO Center= 1.2D-01, 4.9D-01, 2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.339285 7 C s 16 6.950879 1 C py
74 6.936381 3 C py 14 6.855665 1 C s
101 6.753937 4 C s 43 -4.394703 2 C s
45 3.931104 2 C py 190 3.930992 7 C py
217 3.718820 9 H s 72 3.385575 3 C s
Vector 83 Occ=0.000000D+00 E= 2.206807D-01
MO Center= -2.4D-01, -2.8D-01, -3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.432463 7 C s 102 -8.439857 4 C px
315 7.508490 14 N s 160 -7.269235 6 C px
257 -6.948049 12 N s 45 5.974627 2 C py
44 -5.168831 2 C px 14 4.816249 1 C s
131 4.777194 5 C px 101 4.754451 4 C s
Vector 84 Occ=0.000000D+00 E= 2.225541D-01
MO Center= 1.2D-01, 2.3D+00, -7.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.511518 7 C s 14 11.475623 1 C s
101 10.354187 4 C s 16 9.256756 1 C py
44 6.666363 2 C px 72 6.095152 3 C s
74 5.969833 3 C py 217 5.445593 9 H s
73 -5.410743 3 C px 43 -4.427095 2 C s
Vector 85 Occ=0.000000D+00 E= 2.226437D-01
MO Center= -9.3D-01, 2.7D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.064796 7 C s 73 -6.639640 3 C px
547 -6.356342 23 H s 15 5.718337 1 C px
101 5.476981 4 C s 286 5.438142 13 N s
14 5.277999 1 C s 103 4.946507 4 C py
72 4.434240 3 C s 189 -4.307401 7 C px
Vector 86 Occ=0.000000D+00 E= 2.282042D-01
MO Center= 8.6D-01, -6.6D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.594446 5 C px 237 -6.713622 11 H s
133 4.842274 5 C pz 73 4.067819 3 C px
75 3.841853 3 C pz 132 -3.769253 5 C py
74 -3.640454 3 C py 103 3.618263 4 C py
315 3.404404 14 N s 104 -3.079902 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.367096D-01
MO Center= -3.5D-01, 7.2D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.215233 7 C s 16 -13.042196 1 C py
14 -11.785690 1 C s 101 -10.365293 4 C s
74 -9.137558 3 C py 190 -7.737410 7 C py
72 -6.941226 3 C s 227 6.846906 10 H s
257 -6.112155 12 N s 191 5.767377 7 C pz
Vector 88 Occ=0.000000D+00 E= 2.376608D-01
MO Center= -7.5D-01, -1.9D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 5.831346 3 C pz 547 -4.604410 23 H s
402 -4.276043 17 O s 227 -4.151582 10 H s
191 -4.107833 7 C pz 257 -4.010075 12 N s
188 -3.561984 7 C s 15 3.466976 1 C px
104 -3.442041 4 C pz 287 3.441076 13 N px
Vector 89 Occ=0.000000D+00 E= 2.439262D-01
MO Center= 6.8D-01, -4.0D-02, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.405904 7 C s 16 7.195323 1 C py
75 -6.517272 3 C pz 315 6.420695 14 N s
489 -5.702142 20 O s 286 5.392016 13 N s
14 5.221301 1 C s 101 4.596918 4 C s
237 -4.585667 11 H s 74 4.554357 3 C py
Vector 90 Occ=0.000000D+00 E= 2.459257D-01
MO Center= 1.2D-01, -1.8D-03, -8.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.430208 7 C s 286 9.608488 13 N s
74 6.458164 3 C py 103 6.453920 4 C py
16 5.930410 1 C py 17 -5.232005 1 C pz
344 5.181637 15 O s 402 -5.112655 17 O s
101 4.804079 4 C s 162 4.667001 6 C pz
Vector 91 Occ=0.000000D+00 E= 2.489722D-01
MO Center= -1.9D-02, -4.4D-01, -2.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.950541 7 C s 45 14.115077 2 C py
286 10.790139 13 N s 315 -9.755783 14 N s
14 8.691953 1 C s 103 8.074477 4 C py
101 6.683010 4 C s 75 6.438059 3 C pz
190 6.346118 7 C py 431 -6.237348 18 O s
Vector 92 Occ=0.000000D+00 E= 2.527827D-01
MO Center= 1.8D-01, 2.2D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.907755 7 C s 16 16.468047 1 C py
14 11.506489 1 C s 101 10.855906 4 C s
45 6.964678 2 C py 72 6.853356 3 C s
44 6.819705 2 C px 102 -6.397418 4 C px
189 6.306835 7 C px 17 -5.879589 1 C pz
Vector 93 Occ=0.000000D+00 E= 2.565889D-01
MO Center= 4.7D-01, 7.8D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -12.388809 14 N s 16 -12.192102 1 C py
188 11.252935 7 C s 161 7.371578 6 C py
74 -7.185744 3 C py 43 6.793244 2 C s
160 6.718906 6 C px 257 -6.330467 12 N s
489 6.326103 20 O s 227 -6.309976 10 H s
Vector 94 Occ=0.000000D+00 E= 2.656465D-01
MO Center= 1.5D-01, 5.1D-02, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 8.454757 16 O s 257 -7.477914 12 N s
259 -7.050463 12 N py 286 6.049460 13 N s
45 6.012717 2 C py 103 5.859128 4 C py
16 -5.572471 1 C py 74 -5.281235 3 C py
133 4.776602 5 C pz 161 4.525273 6 C py
Vector 95 Occ=0.000000D+00 E= 2.746287D-01
MO Center= 3.2D-01, 7.3D-01, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.577838 14 N s 257 9.046974 12 N s
160 -7.272481 6 C px 286 7.110761 13 N s
373 -5.859363 16 O s 73 -4.937349 3 C px
188 -4.409015 7 C s 489 -4.264004 20 O s
43 -4.258343 2 C s 431 -3.918340 18 O s
Vector 96 Occ=0.000000D+00 E= 2.775441D-01
MO Center= 5.9D-01, 1.2D+00, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.039388 14 N s 188 -11.270429 7 C s
257 10.202538 12 N s 16 6.415690 1 C py
286 6.268078 13 N s 44 6.063257 2 C px
160 -5.518716 6 C px 402 -5.433779 17 O s
344 -5.415141 15 O s 103 5.395184 4 C py
Vector 97 Occ=0.000000D+00 E= 2.824414D-01
MO Center= 4.4D-01, 1.3D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.298635 7 C s 287 -8.625840 13 N px
460 -8.154205 19 O s 317 8.025053 14 N py
16 7.600310 1 C py 402 7.141782 17 O s
315 6.928358 14 N s 44 6.673069 2 C px
73 -6.540234 3 C px 431 -6.218716 18 O s
Vector 98 Occ=0.000000D+00 E= 2.888284D-01
MO Center= -2.4D-01, -2.0D-01, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.229340 1 C py 188 -7.879324 7 C s
74 7.545606 3 C py 15 7.244527 1 C px
44 -5.969184 2 C px 160 -5.657328 6 C px
101 5.332754 4 C s 75 -5.089333 3 C pz
102 -5.033258 4 C px 45 -4.195532 2 C py
Vector 99 Occ=0.000000D+00 E= 2.908863D-01
MO Center= -2.9D-01, 6.0D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.306702 7 C s 161 -8.282048 6 C py
15 -7.523521 1 C px 257 -7.482359 12 N s
45 -7.066039 2 C py 160 6.360349 6 C px
74 6.170742 3 C py 103 -5.993545 4 C py
344 5.489247 15 O s 14 -5.358619 1 C s
Vector 100 Occ=0.000000D+00 E= 2.976258D-01
MO Center= 1.1D-01, 3.6D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.480882 13 N s 17 10.946690 1 C pz
257 10.423467 12 N s 104 -8.358120 4 C pz
16 7.843868 1 C py 44 7.836072 2 C px
103 7.791582 4 C py 162 -7.652563 6 C pz
133 7.191910 5 C pz 45 -6.305284 2 C py
Vector 101 Occ=0.000000D+00 E= 2.991799D-01
MO Center= 2.2D-01, 1.0D+00, 6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.403848 7 C s 315 -20.069592 14 N s
160 16.541997 6 C px 16 -16.482070 1 C py
14 -10.557757 1 C s 101 -10.049789 4 C s
74 -10.039013 3 C py 43 9.929459 2 C s
161 9.923310 6 C py 15 -9.387742 1 C px
Vector 102 Occ=0.000000D+00 E= 3.012055D-01
MO Center= 3.4D-01, -1.3D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.379623 6 C py 17 7.923354 1 C pz
45 7.192492 2 C py 46 -7.066422 2 C pz
257 -6.035413 12 N s 132 -5.656407 5 C py
16 -5.585083 1 C py 103 5.329405 4 C py
317 -5.178277 14 N py 44 -5.125212 2 C px
Vector 103 Occ=0.000000D+00 E= 3.083943D-01
MO Center= -3.2D-01, 6.3D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.495512 7 C s 44 31.664718 2 C px
257 29.676507 12 N s 16 20.213169 1 C py
14 18.802279 1 C s 286 -15.820186 13 N s
101 12.692499 4 C s 160 12.423261 6 C px
74 11.421042 3 C py 103 -11.079786 4 C py
Vector 104 Occ=0.000000D+00 E= 3.145833D-01
MO Center= 3.7D-01, 1.4D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.392332 14 N s 160 -16.324268 6 C px
103 -14.373456 4 C py 286 -13.780797 13 N s
161 -10.530406 6 C py 460 -9.114364 19 O s
257 -8.620753 12 N s 44 -8.611892 2 C px
131 7.659825 5 C px 317 7.141533 14 N py
Vector 105 Occ=0.000000D+00 E= 3.152343D-01
MO Center= -3.1D-02, 4.4D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 45.491624 7 C s 45 -21.444305 2 C py
14 -20.588558 1 C s 101 -19.227469 4 C s
16 -15.999203 1 C py 257 15.608080 12 N s
190 -12.566027 7 C py 72 -10.833073 3 C s
130 -8.875457 5 C s 103 -7.336444 4 C py
Vector 106 Occ=0.000000D+00 E= 3.237037D-01
MO Center= 4.0D-01, 3.6D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 11.489701 14 N py 161 -10.773915 6 C py
15 -10.161296 1 C px 188 10.094224 7 C s
287 9.580554 13 N px 460 -9.221504 19 O s
131 8.671821 5 C px 132 8.609025 5 C py
489 6.973615 20 O s 74 -6.931768 3 C py
Vector 107 Occ=0.000000D+00 E= 3.308608D-01
MO Center= -1.6D-01, -1.4D-01, 8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.675894 7 C s 16 14.938636 1 C py
132 9.019500 5 C py 287 8.904318 13 N px
14 8.897165 1 C s 102 -8.673915 4 C px
101 8.593172 4 C s 161 -7.263615 6 C py
160 -7.024635 6 C px 72 6.528459 3 C s
Vector 108 Occ=0.000000D+00 E= 3.354833D-01
MO Center= -1.8D-01, -6.1D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 4.978736 14 N s 287 -4.594413 13 N px
16 -4.365902 1 C py 188 4.153807 7 C s
286 -3.673121 13 N s 102 3.582460 4 C px
132 -3.255264 5 C py 431 -3.099861 18 O s
402 3.061029 17 O s 73 -2.852405 3 C px
Vector 109 Occ=0.000000D+00 E= 3.386968D-01
MO Center= 5.0D-01, -8.3D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -45.001744 7 C s 16 24.679862 1 C py
286 18.332400 13 N s 101 17.848919 4 C s
14 17.453969 1 C s 103 17.420580 4 C py
45 15.967820 2 C py 190 11.053502 7 C py
72 9.885362 3 C s 17 -9.303422 1 C pz
Vector 110 Occ=0.000000D+00 E= 3.407165D-01
MO Center= 9.9D-03, -3.1D-02, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -11.141050 14 N s 188 8.416158 7 C s
286 -7.148196 13 N s 259 6.006240 12 N py
344 5.321180 15 O s 257 -5.309129 12 N s
43 4.581488 2 C s 17 4.370897 1 C pz
44 -4.175566 2 C px 16 -3.979385 1 C py
Vector 111 Occ=0.000000D+00 E= 3.450185D-01
MO Center= -4.6D-01, 2.3D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -14.002514 12 N s 188 12.372149 7 C s
16 -9.686122 1 C py 43 6.958289 2 C s
315 -5.678183 14 N s 74 -4.715933 3 C py
44 -4.683339 2 C px 286 -4.664666 13 N s
39 4.269525 2 C s 15 -3.887250 1 C px
Vector 112 Occ=0.000000D+00 E= 3.473232D-01
MO Center= 1.6D-01, -1.2D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -7.744980 2 C px 46 -7.249333 2 C pz
103 5.796046 4 C py 161 5.748039 6 C py
15 5.591139 1 C px 45 5.345571 2 C py
257 -5.106803 12 N s 16 -4.582564 1 C py
227 -4.286814 10 H s 189 -3.967915 7 C px
Vector 113 Occ=0.000000D+00 E= 3.554446D-01
MO Center= -2.3D-02, 1.2D-01, -3.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.085458 6 C px 15 -6.546133 1 C px
286 6.436872 13 N s 188 -5.820019 7 C s
44 5.038119 2 C px 315 -4.175399 14 N s
161 4.152764 6 C py 17 -3.469186 1 C pz
257 -3.297158 12 N s 162 3.013715 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.642328D-01
MO Center= 2.4D-01, -9.3D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.647207 1 C py 188 8.775540 7 C s
17 6.303870 1 C pz 44 6.035006 2 C px
101 -5.823070 4 C s 162 -5.785944 6 C pz
15 -5.270278 1 C px 75 4.878698 3 C pz
73 -4.361754 3 C px 286 4.081079 13 N s
Vector 115 Occ=0.000000D+00 E= 3.677498D-01
MO Center= 6.1D-02, 2.0D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.123408 7 C s 16 8.307831 1 C py
257 6.054185 12 N s 45 5.896111 2 C py
14 5.628904 1 C s 43 -4.456064 2 C s
101 4.314905 4 C s 103 4.236678 4 C py
402 -3.957023 17 O s 287 3.709798 13 N px
Vector 116 Occ=0.000000D+00 E= 3.764962D-01
MO Center= -5.3D-01, 6.0D-01, -4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.689297 7 C s 16 15.759548 1 C py
14 11.386196 1 C s 101 10.903040 4 C s
74 6.834463 3 C py 44 6.671595 2 C px
72 6.583554 3 C s 43 -5.621356 2 C s
317 5.522210 14 N py 190 5.474776 7 C py
Vector 117 Occ=0.000000D+00 E= 3.782985D-01
MO Center= -4.2D-01, -4.3D-01, 2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.388544 7 C s 286 -10.613303 13 N s
257 -9.102221 12 N s 101 8.981869 4 C s
14 8.068796 1 C s 16 6.645492 1 C py
72 6.482559 3 C s 45 5.718069 2 C py
46 -5.144689 2 C pz 102 -5.078086 4 C px
Vector 118 Occ=0.000000D+00 E= 3.820805D-01
MO Center= 1.3D+00, -5.1D-02, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.367300 7 C s 14 -14.555823 1 C s
16 -12.220348 1 C py 101 -12.161794 4 C s
315 8.789034 14 N s 45 -8.651008 2 C py
15 -8.238653 1 C px 72 -7.745557 3 C s
190 -7.594366 7 C py 17 6.736383 1 C pz
Vector 119 Occ=0.000000D+00 E= 3.917615D-01
MO Center= 3.6D-01, -2.9D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.638512 7 C s 132 12.423480 5 C py
103 -10.128640 4 C py 161 -8.254987 6 C py
101 -7.740745 4 C s 14 -7.395096 1 C s
45 -6.470938 2 C py 160 -6.392907 6 C px
16 -6.211251 1 C py 46 -5.976093 2 C pz
Vector 120 Occ=0.000000D+00 E= 3.976502D-01
MO Center= -1.3D-01, -5.8D-02, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.231047 2 C py 259 -7.604280 12 N py
15 -7.250170 1 C px 131 -7.163614 5 C px
160 6.456537 6 C px 74 -6.122045 3 C py
373 5.824224 16 O s 102 5.362958 4 C px
44 4.971705 2 C px 260 -4.442933 12 N pz
Vector 121 Occ=0.000000D+00 E= 3.982017D-01
MO Center= -3.8D-01, -1.4D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.402386 12 N s 74 -9.280229 3 C py
103 9.120802 4 C py 161 7.969037 6 C py
160 7.590358 6 C px 188 7.571628 7 C s
132 -6.788081 5 C py 16 -6.229795 1 C py
101 -5.797020 4 C s 73 5.787541 3 C px
Vector 122 Occ=0.000000D+00 E= 4.080429D-01
MO Center= -1.2D-01, -4.9D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.534076 7 C s 45 -11.635528 2 C py
14 -11.337421 1 C s 101 -9.974987 4 C s
103 -7.997145 4 C py 315 7.395192 14 N s
132 7.359398 5 C py 161 -7.270828 6 C py
72 -6.857673 3 C s 130 -6.323024 5 C s
Vector 123 Occ=0.000000D+00 E= 4.133983D-01
MO Center= -8.8D-01, -5.8D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.323373 2 C pz 75 -6.498564 3 C pz
16 5.223421 1 C py 260 -5.051222 12 N pz
317 -5.023220 14 N py 315 5.001463 14 N s
15 4.957352 1 C px 103 4.598830 4 C py
286 4.508697 13 N s 489 -4.480055 20 O s
Vector 124 Occ=0.000000D+00 E= 4.185274D-01
MO Center= 7.6D-01, -1.3D-01, -5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.357726 7 C s 16 13.092831 1 C py
14 10.673451 1 C s 15 9.910717 1 C px
101 9.501456 4 C s 257 8.666455 12 N s
131 6.958911 5 C px 72 5.921537 3 C s
43 -5.878551 2 C s 160 -5.703976 6 C px
Vector 125 Occ=0.000000D+00 E= 4.190609D-01
MO Center= -2.9D-01, 1.8D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.682057 14 N py 259 6.898668 12 N py
373 -6.451839 16 O s 161 -6.196979 6 C py
460 -6.101568 19 O s 132 6.001137 5 C py
44 -5.893799 2 C px 258 5.181550 12 N px
160 -4.968477 6 C px 15 4.369379 1 C px
Vector 126 Occ=0.000000D+00 E= 4.243218D-01
MO Center= -5.0D-01, -5.2D-02, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.105764 7 C s 287 -11.730098 13 N px
16 -10.359694 1 C py 102 9.674073 4 C px
14 -9.010921 1 C s 431 -7.708545 18 O s
72 -7.537633 3 C s 101 -7.500698 4 C s
402 6.351688 17 O s 257 5.188425 12 N s
Vector 127 Occ=0.000000D+00 E= 4.291433D-01
MO Center= 2.1D-01, 3.4D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.805618 7 C s 16 -9.858659 1 C py
17 8.138585 1 C pz 257 -8.122028 12 N s
45 -6.188413 2 C py 46 -6.163843 2 C pz
259 6.160066 12 N py 43 6.000103 2 C s
160 5.820234 6 C px 161 5.627622 6 C py
Vector 128 Occ=0.000000D+00 E= 4.323151D-01
MO Center= -2.4D-01, -2.6D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.545878 7 C s 45 7.986753 2 C py
103 6.251490 4 C py 184 -5.196524 7 C s
15 4.473875 1 C px 104 4.352508 4 C pz
289 -4.186634 13 N pz 14 3.908401 1 C s
160 -3.897421 6 C px 286 -3.895302 13 N s
Vector 129 Occ=0.000000D+00 E= 4.335644D-01
MO Center= -1.9D-01, -3.5D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.397742 7 C s 104 -10.058309 4 C pz
257 -9.656195 12 N s 45 7.975316 2 C py
75 6.544016 3 C pz 14 5.869140 1 C s
133 5.687756 5 C pz 258 -4.894524 12 N px
287 -4.394703 13 N px 101 4.086344 4 C s
Vector 130 Occ=0.000000D+00 E= 4.406573D-01
MO Center= 3.8D-02, 9.1D-02, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.936827 7 C s 16 -13.943013 1 C py
44 -13.918319 2 C px 15 13.864284 1 C px
160 -13.366998 6 C px 316 8.524902 14 N px
131 7.821270 5 C px 286 7.130722 13 N s
101 -6.760356 4 C s 258 6.542577 12 N px
Vector 131 Occ=0.000000D+00 E= 4.427870D-01
MO Center= 4.8D-01, 4.1D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.175415 7 C s 16 -20.006187 1 C py
101 -11.312161 4 C s 14 -9.765766 1 C s
15 -9.418708 1 C px 43 8.705503 2 C s
160 7.660694 6 C px 162 -6.252588 6 C pz
45 -5.743328 2 C py 103 -5.519410 4 C py
Vector 132 Occ=0.000000D+00 E= 4.465179D-01
MO Center= -1.6D-01, -7.0D-02, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.044033 7 C s 161 8.748196 6 C py
16 -7.161735 1 C py 287 -6.863535 13 N px
317 -6.712957 14 N py 160 6.092607 6 C px
131 -6.079269 5 C px 44 6.064817 2 C px
74 5.944386 3 C py 102 5.681956 4 C px
Vector 133 Occ=0.000000D+00 E= 4.477586D-01
MO Center= 3.8D-01, -2.0D-01, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.750592 7 C s 16 17.377738 1 C py
131 -14.722916 5 C px 101 12.069980 4 C s
73 -11.341178 3 C px 14 10.502844 1 C s
44 9.377066 2 C px 287 -7.545082 13 N px
43 -6.227829 2 C s 17 -6.014560 1 C pz
Vector 134 Occ=0.000000D+00 E= 4.562585D-01
MO Center= -6.7D-01, 3.9D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.369006 7 C s 15 -9.524516 1 C px
317 8.712706 14 N py 74 8.692362 3 C py
132 7.683803 5 C py 344 -7.302959 15 O s
161 -7.138415 6 C py 103 -6.909094 4 C py
44 6.846446 2 C px 16 5.876129 1 C py
Vector 135 Occ=0.000000D+00 E= 4.595210D-01
MO Center= 7.5D-02, 5.2D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.640106 7 C s 16 -14.692787 1 C py
101 -10.641540 4 C s 14 -9.334411 1 C s
72 -8.194285 3 C s 103 -7.726106 4 C py
286 6.882961 13 N s 132 6.228654 5 C py
317 5.796967 14 N py 39 5.679211 2 C s
Vector 136 Occ=0.000000D+00 E= 4.641598D-01
MO Center= -5.7D-01, -9.1D-01, 2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.523307 1 C px 44 -8.325000 2 C px
73 7.712990 3 C px 160 -7.477371 6 C px
288 6.679684 13 N py 258 6.522069 12 N px
103 -5.477313 4 C py 547 4.880528 23 H s
74 4.338006 3 C py 97 -4.244864 4 C s
Vector 137 Occ=0.000000D+00 E= 4.678008D-01
MO Center= 5.9D-01, 9.5D-02, 5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.051517 7 C s 132 12.298688 5 C py
16 11.890273 1 C py 14 9.989942 1 C s
160 -9.372663 6 C px 103 -8.465171 4 C py
161 -8.427540 6 C py 101 8.270616 4 C s
102 -8.008908 4 C px 74 7.702603 3 C py
Vector 138 Occ=0.000000D+00 E= 4.696964D-01
MO Center= -4.4D-01, 7.3D-01, -2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -16.628120 2 C py 188 10.523690 7 C s
46 9.238855 2 C pz 17 -8.827654 1 C pz
74 7.777396 3 C py 162 7.722980 6 C pz
103 -6.873302 4 C py 191 6.591549 7 C pz
227 6.120929 10 H s 257 6.115483 12 N s
Vector 139 Occ=0.000000D+00 E= 4.717147D-01
MO Center= -5.3D-01, -2.0D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.611466 7 C s 16 13.469898 1 C py
101 8.201669 4 C s 75 -7.590002 3 C pz
316 -6.914153 14 N px 14 6.255275 1 C s
161 -5.877503 6 C py 132 5.415022 5 C py
15 -5.372064 1 C px 160 5.311371 6 C px
Vector 140 Occ=0.000000D+00 E= 4.795256D-01
MO Center= 6.7D-01, 6.7D-01, -6.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.403895 7 C s 317 13.919932 14 N py
161 -13.358667 6 C py 132 11.502537 5 C py
103 -9.138517 4 C py 489 8.454616 20 O s
14 -7.369921 1 C s 257 -6.354651 12 N s
15 -5.774472 1 C px 45 -5.741568 2 C py
Vector 141 Occ=0.000000D+00 E= 4.870495D-01
MO Center= -6.5D-01, -9.0D-01, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.094293 2 C px 103 -11.663270 4 C py
74 9.960811 3 C py 45 -7.904282 2 C py
132 7.677611 5 C py 161 -7.393954 6 C py
15 -7.239182 1 C px 317 6.868017 14 N py
73 -5.767382 3 C px 258 -4.923617 12 N px
Vector 142 Occ=0.000000D+00 E= 4.939712D-01
MO Center= -3.9D-01, -7.5D-02, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.013805 4 C py 15 -9.714229 1 C px
131 -9.143131 5 C px 160 8.800586 6 C px
288 -8.178686 13 N py 102 8.060964 4 C px
97 6.928452 4 C s 132 -6.562731 5 C py
45 6.386980 2 C py 44 6.184620 2 C px
Vector 143 Occ=0.000000D+00 E= 4.959129D-01
MO Center= 7.0D-01, -2.5D-01, 5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.672704 7 C s 315 10.336260 14 N s
45 9.523728 2 C py 316 7.664591 14 N px
103 7.255941 4 C py 489 -6.530363 20 O s
259 -6.447199 12 N py 16 5.893574 1 C py
74 -5.486737 3 C py 155 5.485654 6 C s
Vector 144 Occ=0.000000D+00 E= 4.995003D-01
MO Center= -3.4D-01, -2.6D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.736336 7 C s 16 -7.616773 1 C py
74 -7.441822 3 C py 15 -6.574762 1 C px
259 -5.989717 12 N py 286 -5.677000 13 N s
315 -5.331420 14 N s 43 5.076405 2 C s
489 4.869426 20 O s 402 4.776483 17 O s
Vector 145 Occ=0.000000D+00 E= 5.048056D-01
MO Center= -3.9D-01, -2.4D-02, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -13.647091 13 N px 44 12.584506 2 C px
15 -11.639648 1 C px 102 10.924662 4 C px
188 10.198374 7 C s 160 8.853504 6 C px
402 8.607463 17 O s 74 8.259657 3 C py
73 -8.098356 3 C px 45 -7.907049 2 C py
center of mass
--------------
x = 0.01149210 y = -0.05101569 z = 0.09787906
moments of inertia (a.u.)
------------------
3787.538337261487 -136.047335936321 -582.679887979260
-136.047335936321 3561.391561130904 192.558094251653
-582.679887979260 192.558094251653 6604.796679392987
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.018929 -0.463436 -0.463436 0.907944
1 0 1 0 0.979842 0.515555 0.515555 -0.051269
1 0 0 1 -0.504143 -4.996349 -4.996349 9.488555
2 2 0 0 -106.903190 -862.358604 -862.358604 1617.814018
2 1 1 0 -1.102613 -37.521123 -37.521123 73.939632
2 1 0 1 -4.666109 -152.038123 -152.038123 299.410137
2 0 2 0 -102.703815 -935.703561 -935.703561 1768.703306
2 0 1 1 -1.333865 51.347877 51.347877 -104.029619
2 0 0 2 -73.607992 -137.194958 -137.194958 200.781923
Line search:
step= 1.00 grad=-8.9D-04 hess= 2.5D-04 energy= -960.254702 mode=downhill
new step= 1.76 predicted energy= -960.254848
--------
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 C 6.0000 0.18269571 1.34762980 -0.06985328
2 C 6.0000 -1.01906879 0.67120835 -0.21252788
3 C 6.0000 -1.15118860 -0.80834832 -0.38650718
4 C 6.0000 0.03673697 -1.47516687 0.19838677
5 C 6.0000 1.20135264 -0.83703593 0.42410001
6 C 6.0000 1.31845417 0.55189883 0.22711688
7 C 6.0000 0.29382381 2.81621543 -0.35901037
8 H 1.0000 1.16789914 2.98670870 -0.98450012
9 H 1.0000 0.45213841 3.39957777 0.54746944
10 H 1.0000 -0.60366500 3.18232672 -0.84266676
11 H 1.0000 2.05878333 -1.38634999 0.78178622
12 N 7.0000 -2.26114442 1.35840251 -0.18183203
13 N 7.0000 -0.06554588 -2.86009066 0.54793920
14 N 7.0000 2.61237549 1.09407286 0.45799779
15 O 8.0000 -3.25012181 0.76443473 -0.61945858
16 O 8.0000 -2.34275374 2.48979479 0.29356319
17 O 8.0000 0.96033763 -3.47901086 0.80182415
18 O 8.0000 -1.18243002 -3.36658248 0.58489285
19 O 8.0000 2.76817243 2.31458416 0.48345690
20 O 8.0000 3.54239657 0.30767241 0.64340466
21 O 8.0000 -1.24650758 -1.19701126 -1.78246698
22 H 1.0000 -1.55684594 -0.42517595 -2.26211629
23 H 1.0000 -2.05820222 -1.16387840 0.10345820
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.2964369648
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.1895587112 0.0176903344 9.9855478362
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.24538E-07
Largest S eigenvalue : 7.34449E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.25D-07 8.75D-07 9.81D-07 1.53D-06 2.89D-06 7.34D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 64095.7
Time prior to 1st pass: 64095.7
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685079
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2530603805 -2.23D+03 4.05D-04 1.16D-02 64459.1
d= 0,ls=0.0,diis 2 -960.2548264237 -1.77D-03 5.19D-05 2.28D-04 64820.5
d= 0,ls=0.0,diis 3 -960.2548294779 -3.05D-06 2.81D-05 3.62D-04 65181.5
d= 0,ls=0.0,diis 4 -960.2548573127 -2.78D-05 1.19D-05 6.96D-05 65542.5
d= 0,ls=0.0,diis 5 -960.2548630375 -5.72D-06 4.77D-06 1.09D-05 65903.4
d= 0,ls=0.0,diis 6 -960.2548641789 -1.14D-06 1.57D-06 5.37D-07 66264.5
d= 0,ls=0.0,diis 7 -960.2548642305 -5.16D-08 6.97D-07 1.92D-07 66625.6
Total DFT energy = -960.254864230524
One electron energy = -3858.829242692378
Coulomb energy = 1746.497062696602
Exchange-Corr. energy = -120.219121199523
Nuclear repulsion energy = 1272.296436964775
Numeric. integr. density = 125.999972121092
Total iterative time = 2529.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011830D+01
MO Center= 2.9D-01, 2.8D+00, -3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565131 7 C s 176 0.454896 7 C s
Vector 18 Occ=2.000000D+00 E=-1.145943D+00
MO Center= -8.7D-02, -3.1D+00, 6.2D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.392864 13 N s 394 0.263533 17 O s
423 0.263282 18 O s 398 0.150391 17 O s
Vector 19 Occ=2.000000D+00 E=-1.142008D+00
MO Center= -2.5D+00, 1.5D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.390897 12 N s 365 0.263043 16 O s
336 0.259834 15 O s 369 0.151367 16 O s
Vector 20 Occ=2.000000D+00 E=-1.141004D+00
MO Center= 2.8D+00, 1.2D+00, 5.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.390429 14 N s 452 0.263138 19 O s
481 0.259497 20 O s 456 0.151561 19 O s
Vector 21 Occ=2.000000D+00 E=-9.647171D-01
MO Center= -1.2D-01, -3.1D+00, 6.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.352305 17 O s 423 0.352013 18 O s
398 -0.247467 17 O s 427 0.245408 18 O s
279 -0.207709 13 N px
Vector 22 Occ=2.000000D+00 E=-9.595798D-01
MO Center= -2.3D+00, 1.4D+00, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.343735 16 O s 336 -0.337024 15 O s
369 0.242208 16 O s 340 -0.237517 15 O s
251 0.161887 12 N py
Vector 23 Occ=2.000000D+00 E=-9.588161D-01
MO Center= 2.8D+00, 1.2D+00, 5.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.349919 19 O s 481 0.349421 20 O s
456 -0.256396 19 O s 485 0.252849 20 O s
309 -0.192800 14 N py
Vector 24 Occ=2.000000D+00 E=-9.402214D-01
MO Center= -1.3D+00, -8.9D-01, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.481353 21 O s 514 0.327374 21 O s
64 0.168215 3 C s 506 -0.163464 21 O s
Vector 25 Occ=2.000000D+00 E=-8.125039D-01
MO Center= 3.1D-01, 1.9D-01, 3.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.239881 6 C s 6 0.216557 1 C s
35 0.188405 2 C s 122 0.185124 5 C s
93 0.179449 4 C s
Vector 26 Occ=2.000000D+00 E=-7.510844D-01
MO Center= -2.9D-01, -4.7D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.272013 4 C s 35 0.197793 2 C s
6 0.175094 1 C s 122 -0.162880 5 C s
Vector 27 Occ=2.000000D+00 E=-7.381218D-01
MO Center= 4.1D-01, 3.3D-01, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.252987 6 C s 35 0.190358 2 C s
315 0.151137 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696301D-01
MO Center= 9.9D-02, 1.6D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.299876 7 C s 6 0.215034 1 C s
Vector 29 Occ=2.000000D+00 E=-6.328858D-01
MO Center= 3.8D-01, -5.0D-01, 2.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.206732 13 N s 307 0.173145 14 N s
122 -0.168503 5 C s
Vector 30 Occ=2.000000D+00 E=-6.119197D-01
MO Center= -3.2D-01, -4.1D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318068 3 C s 122 0.261069 5 C s
Vector 31 Occ=2.000000D+00 E=-5.755792D-01
MO Center= 1.1D-01, 8.8D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.276544 7 C s 6 0.218457 1 C s
278 0.151015 13 N s
Vector 32 Occ=2.000000D+00 E=-4.987068D-01
MO Center= 4.5D-01, 8.5D-01, 1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.226923 14 N s 485 -0.182653 20 O s
249 -0.181668 12 N s 481 -0.180973 20 O s
151 -0.176973 6 C s 456 -0.170298 19 O s
452 -0.163487 19 O s 340 0.159370 15 O s
336 0.153426 15 O s
Vector 33 Occ=2.000000D+00 E=-4.890682D-01
MO Center= -4.5D-01, -2.4D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.186015 13 N s 369 -0.182706 16 O s
249 0.175848 12 N s 365 -0.172004 16 O s
93 0.163205 4 C s 398 0.159489 17 O s
394 0.151812 17 O s
Vector 34 Occ=2.000000D+00 E=-4.678157D-01
MO Center= 2.0D-01, -1.3D+00, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.179149 18 O s 188 0.175540 7 C s
398 0.172786 17 O s 394 0.165486 17 O s
423 0.164124 18 O s 280 0.163562 13 N py
278 -0.154759 13 N s
Vector 35 Occ=2.000000D+00 E=-4.526056D-01
MO Center= -6.9D-01, -2.3D-01, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.200318 7 C s
Vector 36 Occ=2.000000D+00 E=-4.392085D-01
MO Center= 1.4D+00, 8.6D-01, 2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.317434 7 C s 310 0.266234 14 N pz
16 0.212054 1 C py 306 0.169340 14 N pz
314 0.161506 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.373665D-01
MO Center= -6.7D-01, -4.9D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.197929 13 N pz 252 0.154659 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.298802D-01
MO Center= 7.3D-01, 4.1D-01, 3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.172242 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.268773D-01
MO Center= -2.7D-01, -2.4D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.163801 13 N pz
Vector 40 Occ=2.000000D+00 E=-4.249686D-01
MO Center= 2.0D-01, -4.4D-01, 2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.169562 17 O s
Vector 41 Occ=2.000000D+00 E=-4.213716D-01
MO Center= -5.2D-01, -1.0D+00, 5.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.211545 7 C s 93 0.153582 4 C s
Vector 42 Occ=2.000000D+00 E=-4.088169D-01
MO Center= 9.9D-01, -7.4D-01, 4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.154738 13 N px 427 -0.154380 18 O s
Vector 43 Occ=2.000000D+00 E=-4.001814D-01
MO Center= -1.3D+00, 6.7D-01, -1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.189461 12 N py 369 0.176047 16 O s
Vector 44 Occ=2.000000D+00 E=-3.820002D-01
MO Center= 6.7D-01, 3.2D-01, 1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.146550 5 C py 188 -0.140473 7 C s
Vector 45 Occ=2.000000D+00 E=-3.674405D-01
MO Center= -8.0D-01, -2.5D-01, -4.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.175095 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.336083D-01
MO Center= 3.1D-01, 2.2D+00, -9.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.211173 7 C pz 215 0.206211 9 H s
Vector 47 Occ=2.000000D+00 E=-3.209963D-01
MO Center= -1.5D-02, 1.1D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.167502 3 C px 123 -0.166975 5 C px
94 0.162295 4 C px
Vector 48 Occ=2.000000D+00 E=-3.149850D-01
MO Center= -2.8D-02, 1.1D+00, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.174673 21 O py 205 0.173521 8 H s
8 -0.151688 1 C py
Vector 49 Occ=2.000000D+00 E=-2.928961D-01
MO Center= 3.1D-01, 1.2D+00, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.172966 10 H s 181 -0.165851 7 C px
Vector 50 Occ=2.000000D+00 E=-2.652660D-01
MO Center= -8.0D-01, -2.8D-01, -8.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.231473 21 O py 516 -0.194543 21 O py
514 0.174019 21 O s 508 -0.159113 21 O py
66 0.152463 3 C py
Vector 51 Occ=2.000000D+00 E=-2.509426D-01
MO Center= 6.2D-01, 1.4D-01, 6.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.193488 6 C pz 125 0.189116 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.198476D-01
MO Center= 1.1D-01, -2.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.171693 18 O py 366 0.168687 16 O px
453 -0.163700 19 O px 396 0.162574 17 O py
370 0.156669 16 O px 429 0.154070 18 O py
457 -0.153026 19 O px
Vector 53 Occ=2.000000D+00 E=-2.108988D-01
MO Center= -9.0D-01, -1.5D+00, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.195768 17 O pz 425 0.190906 18 O py
401 -0.178189 17 O pz 429 0.173551 18 O py
257 0.168723 12 N s 103 -0.162446 4 C py
286 -0.161260 13 N s 44 0.152487 2 C px
Vector 54 Occ=2.000000D+00 E=-2.104596D-01
MO Center= -2.4D-01, -8.4D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.187877 17 O py 400 -0.170035 17 O py
426 0.168859 18 O pz 368 -0.164638 16 O pz
430 0.154109 18 O pz 372 -0.151013 16 O pz
Vector 55 Occ=2.000000D+00 E=-2.091659D-01
MO Center= -1.1D+00, -9.6D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.225615 18 O pz 397 -0.207728 17 O pz
257 -0.206831 12 N s 430 0.203630 18 O pz
401 -0.190418 17 O pz 339 -0.176754 15 O pz
188 -0.165858 7 C s 343 -0.164721 15 O pz
44 -0.163191 2 C px 368 0.157178 16 O pz
Vector 56 Occ=2.000000D+00 E=-2.078120D-01
MO Center= 2.5D+00, 1.2D+00, 4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.298777 20 O pz 488 0.273025 20 O pz
455 -0.257852 19 O pz 459 -0.237134 19 O pz
188 -0.203845 7 C s 480 0.201061 20 O pz
451 -0.173106 19 O pz 315 0.168632 14 N s
Vector 57 Occ=2.000000D+00 E=-2.032892D-01
MO Center= 3.2D-01, 1.1D+00, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.184038 20 O px 486 0.166941 20 O px
338 -0.155023 15 O py
Vector 58 Occ=2.000000D+00 E=-1.928353D-01
MO Center= -5.1D-01, -2.1D+00, 3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.213776 18 O py 429 0.206987 18 O py
395 -0.181740 17 O px 287 0.175755 13 N px
396 -0.174320 17 O py 400 -0.174105 17 O py
431 0.158317 18 O s 424 -0.155291 18 O px
399 -0.154273 17 O px
Vector 59 Occ=2.000000D+00 E=-1.877824D-01
MO Center= -6.7D-01, 7.0D-01, 6.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.227313 16 O px 370 0.218108 16 O px
338 0.206193 15 O py 342 0.185499 15 O py
453 -0.163508 19 O px 457 -0.158922 19 O px
362 0.154245 16 O px
Vector 60 Occ=2.000000D+00 E=-1.842573D-01
MO Center= -1.1D+00, -2.8D-01, -5.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -0.256890 21 O px 515 -0.243527 21 O px
366 0.179341 16 O px 370 0.174445 16 O px
507 -0.173827 21 O px
Vector 61 Occ=2.000000D+00 E=-1.820234D-01
MO Center= 1.3D+00, 6.6D-01, -2.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.242221 19 O px 457 0.236755 19 O px
483 -0.217637 20 O py 487 -0.193588 20 O py
511 0.178621 21 O px 317 0.178509 14 N py
460 -0.172316 19 O s 515 0.170274 21 O px
449 0.164395 19 O px
Vector 62 Occ=2.000000D+00 E=-1.730765D-01
MO Center= -2.0D-01, -2.4D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.165879 2 C pz 9 -0.162394 1 C pz
96 0.161982 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.121811D-01
MO Center= 1.0D-01, 7.5D-02, 3.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.214387 6 C pz 158 -0.210191 6 C pz
42 0.200999 2 C pz 38 0.200667 2 C pz
96 0.167512 4 C pz 100 0.153381 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.907568D-02
MO Center= -7.0D-01, -1.4D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.222056 1 C pz 256 0.205270 12 N pz
17 -0.199830 1 C pz 9 -0.189677 1 C pz
285 -0.187978 13 N pz 252 0.180258 12 N pz
227 0.169582 10 H s 129 0.168570 5 C pz
281 -0.166010 13 N pz 343 -0.155503 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.092715D-02
MO Center= 1.2D+00, 2.6D-02, 4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.903308 7 C s 16 0.611421 1 C py
101 0.329648 4 C s 74 0.315611 3 C py
14 0.298525 1 C s 314 -0.286844 14 N pz
310 -0.250317 14 N pz 547 0.247009 23 H s
43 -0.245903 2 C s 191 -0.237957 7 C pz
Vector 66 Occ=0.000000D+00 E= 8.064873D-02
MO Center= -3.4D-01, 1.2D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.170573 2 C px 188 1.104765 7 C s
257 -1.036788 12 N s 227 -1.029804 10 H s
537 -0.852064 22 H s 75 -0.650627 3 C pz
344 0.649908 15 O s 259 0.611224 12 N py
15 0.534231 1 C px 189 -0.455973 7 C px
Vector 67 Occ=0.000000D+00 E= 9.516671D-02
MO Center= 2.7D-01, 2.6D+00, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.330999 7 C s 14 -3.251620 1 C s
44 -3.163085 2 C px 16 -3.150490 1 C py
101 -2.808521 4 C s 45 -2.687753 2 C py
43 2.553382 2 C s 207 -2.013534 8 H s
227 -1.843134 10 H s 74 -1.835467 3 C py
Vector 68 Occ=0.000000D+00 E= 1.126824D-01
MO Center= -4.7D-01, 1.7D+00, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.817735 7 C s 14 -7.092187 1 C s
101 -6.967666 4 C s 16 -5.811629 1 C py
72 -4.841110 3 C s 74 -3.646236 3 C py
190 -3.602762 7 C py 45 -3.598748 2 C py
102 3.577091 4 C px 217 -3.103413 9 H s
Vector 69 Occ=0.000000D+00 E= 1.167162D-01
MO Center= 4.0D-01, 1.8D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.641962 11 H s 547 2.719541 23 H s
217 2.403513 9 H s 131 -2.383484 5 C px
315 -2.159337 14 N s 227 -2.059657 10 H s
286 -1.923983 13 N s 75 -1.915415 3 C pz
132 1.841200 5 C py 160 1.664665 6 C px
Vector 70 Occ=0.000000D+00 E= 1.255986D-01
MO Center= 7.4D-01, 6.7D-01, -9.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.539740 11 H s 207 3.445298 8 H s
547 -3.121160 23 H s 131 -2.960756 5 C px
132 2.419415 5 C py 73 -2.319307 3 C px
227 -2.204202 10 H s 217 -1.625030 9 H s
315 -1.597913 14 N s 189 -1.456509 7 C px
Vector 71 Occ=0.000000D+00 E= 1.349453D-01
MO Center= -9.8D-01, 9.4D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.514616 10 H s 547 3.357116 23 H s
217 -3.177510 9 H s 75 -3.033705 3 C pz
74 2.811739 3 C py 16 2.802158 1 C py
188 -2.260717 7 C s 537 -2.130304 22 H s
189 1.864032 7 C px 237 1.781147 11 H s
Vector 72 Occ=0.000000D+00 E= 1.393211D-01
MO Center= 9.0D-02, 8.0D-01, -3.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.826795 10 H s 237 4.815157 11 H s
547 -4.682327 23 H s 73 -4.271832 3 C px
207 -4.147913 8 H s 131 -3.426266 5 C px
188 -3.399654 7 C s 189 3.102853 7 C px
16 2.548752 1 C py 132 2.510165 5 C py
Vector 73 Occ=0.000000D+00 E= 1.424030D-01
MO Center= -8.3D-02, 9.3D-01, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.087049 7 C s 217 3.493138 9 H s
227 -3.145720 10 H s 207 -2.634145 8 H s
16 -2.387923 1 C py 315 -2.327622 14 N s
191 -2.310548 7 C pz 44 -2.164283 2 C px
17 2.123680 1 C pz 257 -2.032634 12 N s
Vector 74 Occ=0.000000D+00 E= 1.539698D-01
MO Center= -3.4D-01, 9.5D-01, -5.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.514480 7 C s 257 8.437659 12 N s
44 7.875479 2 C px 16 5.409540 1 C py
315 5.180686 14 N s 43 -4.605673 2 C s
14 4.550431 1 C s 190 3.893401 7 C py
101 2.795356 4 C s 344 -2.405102 15 O s
Vector 75 Occ=0.000000D+00 E= 1.682110D-01
MO Center= 6.5D-02, -1.4D+00, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.326398 13 N s 103 8.517052 4 C py
161 3.371405 6 C py 72 -2.831364 3 C s
101 -2.585538 4 C s 237 2.512562 11 H s
257 2.463427 12 N s 14 -2.420378 1 C s
130 -2.400953 5 C s 45 2.396182 2 C py
Vector 76 Occ=0.000000D+00 E= 1.765138D-01
MO Center= 6.7D-01, 4.2D-01, -6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.739996 7 C s 160 -5.456796 6 C px
315 5.363367 14 N s 16 -4.969002 1 C py
44 -4.847605 2 C px 14 -4.646955 1 C s
101 -4.267837 4 C s 257 -3.191948 12 N s
72 -2.807225 3 C s 46 -2.723077 2 C pz
Vector 77 Occ=0.000000D+00 E= 1.781368D-01
MO Center= 5.5D-01, -2.1D-02, -6.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.101985 7 C s 16 9.927090 1 C py
160 -9.204955 6 C px 257 -8.502441 12 N s
45 7.898175 2 C py 101 7.892504 4 C s
14 7.503193 1 C s 44 -7.252847 2 C px
15 6.618366 1 C px 102 -6.430182 4 C px
Vector 78 Occ=0.000000D+00 E= 1.871761D-01
MO Center= 4.8D-02, 7.8D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.100570 7 C s 16 13.757268 1 C py
14 11.984961 1 C s 101 10.438018 4 C s
44 9.279855 2 C px 190 7.642575 7 C py
45 7.305327 2 C py 72 5.360019 3 C s
17 -5.249610 1 C pz 43 -4.736172 2 C s
Vector 79 Occ=0.000000D+00 E= 1.917258D-01
MO Center= -5.5D-01, 4.1D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.180947 7 C s 14 9.965346 1 C s
16 8.824746 1 C py 101 8.215433 4 C s
45 7.277852 2 C py 17 -6.411227 1 C pz
190 6.384549 7 C py 46 6.119465 2 C pz
286 -5.488930 13 N s 72 4.491182 3 C s
Vector 80 Occ=0.000000D+00 E= 1.971295D-01
MO Center= 4.0D-01, 1.0D+00, -4.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.209034 7 C s 460 -3.889496 19 O s
547 -3.706495 23 H s 315 3.651374 14 N s
103 -3.563051 4 C py 101 2.960591 4 C s
286 -2.756233 13 N s 14 2.588286 1 C s
237 -2.520956 11 H s 227 2.472236 10 H s
Vector 81 Occ=0.000000D+00 E= 2.048445D-01
MO Center= -1.8D-01, 1.4D+00, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -5.596241 12 N s 14 5.421804 1 C s
101 4.760240 4 C s 188 -4.709391 7 C s
190 4.443486 7 C py 72 4.184281 3 C s
207 -4.037780 8 H s 45 3.563962 2 C py
130 3.485619 5 C s 159 3.338325 6 C s
Vector 82 Occ=0.000000D+00 E= 2.168292D-01
MO Center= 1.5D-01, 4.4D-01, 1.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.717265 7 C s 14 6.703892 1 C s
101 6.678235 4 C s 16 6.606547 1 C py
74 6.597631 3 C py 45 4.320597 2 C py
43 -4.297758 2 C s 190 4.017217 7 C py
217 3.557664 9 H s 72 3.464703 3 C s
Vector 83 Occ=0.000000D+00 E= 2.205785D-01
MO Center= -2.6D-01, -3.7D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.416866 7 C s 102 8.290720 4 C px
315 -7.607976 14 N s 160 7.260057 6 C px
257 6.898830 12 N s 45 -5.776515 2 C py
44 5.500657 2 C px 131 -4.599876 5 C px
344 -4.038961 15 O s 101 -3.981619 4 C s
Vector 84 Occ=0.000000D+00 E= 2.224619D-01
MO Center= 1.6D-01, 2.5D+00, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.906135 7 C s 14 -11.277034 1 C s
101 -10.265522 4 C s 16 -9.202880 1 C py
44 -6.466505 2 C px 74 -6.127693 3 C py
72 -6.082903 3 C s 217 -5.579763 9 H s
73 4.830325 3 C px 43 4.749414 2 C s
Vector 85 Occ=0.000000D+00 E= 2.227487D-01
MO Center= -1.0D+00, 2.0D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.816159 7 C s 73 7.048597 3 C px
547 6.587286 23 H s 101 -6.082755 4 C s
14 -5.832580 1 C s 15 -5.743732 1 C px
286 -5.241261 13 N s 103 -4.919559 4 C py
72 -4.851201 3 C s 189 4.355279 7 C px
Vector 86 Occ=0.000000D+00 E= 2.285031D-01
MO Center= 9.3D-01, -6.9D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.729280 5 C px 237 -6.914905 11 H s
133 4.889499 5 C pz 73 3.861568 3 C px
132 -3.845793 5 C py 103 3.833397 4 C py
75 3.672020 3 C pz 104 -3.141893 4 C pz
74 -3.128341 3 C py 315 3.031161 14 N s
Vector 87 Occ=0.000000D+00 E= 2.369591D-01
MO Center= -2.1D-01, 8.7D-01, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.112013 7 C s 16 -12.571030 1 C py
14 -11.778982 1 C s 101 -10.387626 4 C s
74 -9.008873 3 C py 190 -7.763098 7 C py
227 7.414965 10 H s 72 -7.187037 3 C s
191 6.303651 7 C pz 15 -5.935194 1 C px
Vector 88 Occ=0.000000D+00 E= 2.379615D-01
MO Center= -8.5D-01, -2.0D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -5.844041 3 C pz 547 5.106190 23 H s
257 4.625004 12 N s 402 4.039038 17 O s
191 3.639194 7 C pz 287 -3.455448 13 N px
227 3.421573 10 H s 73 3.388334 3 C px
17 -3.026376 1 C pz 104 2.947948 4 C pz
Vector 89 Occ=0.000000D+00 E= 2.439621D-01
MO Center= 6.7D-01, -2.1D-02, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.755706 7 C s 16 -7.160636 1 C py
315 -6.702523 14 N s 75 6.508398 3 C pz
489 6.032339 20 O s 286 -5.034334 13 N s
14 -5.012185 1 C s 74 -4.556294 3 C py
237 4.476855 11 H s 101 -4.430349 4 C s
Vector 90 Occ=0.000000D+00 E= 2.464221D-01
MO Center= 9.7D-02, -1.0D-01, -5.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.578084 7 C s 286 -9.544893 13 N s
74 -6.919256 3 C py 103 -6.215131 4 C py
16 -6.008571 1 C py 402 5.167126 17 O s
344 -5.147248 15 O s 17 5.006985 1 C pz
101 -4.979878 4 C s 162 -4.633249 6 C pz
Vector 91 Occ=0.000000D+00 E= 2.489831D-01
MO Center= -2.5D-02, -4.4D-01, -7.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.596930 7 C s 45 -14.029133 2 C py
286 -10.455717 13 N s 315 9.511290 14 N s
14 -8.473007 1 C s 103 -7.683773 4 C py
101 -6.731330 4 C s 75 -6.484099 3 C pz
431 6.304676 18 O s 190 -6.223714 7 C py
Vector 92 Occ=0.000000D+00 E= 2.526770D-01
MO Center= 1.6D-01, 1.8D-01, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.961986 7 C s 16 -15.803138 1 C py
14 -11.396347 1 C s 101 -10.861850 4 C s
45 -7.684486 2 C py 72 -7.078106 3 C s
102 6.461257 4 C px 44 -6.405590 2 C px
189 -6.096185 7 C px 190 -5.924073 7 C py
Vector 93 Occ=0.000000D+00 E= 2.570545D-01
MO Center= 4.9D-01, 8.0D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.840965 1 C py 188 -12.558422 7 C s
315 12.524180 14 N s 161 -7.529974 6 C py
74 7.355701 3 C py 43 -7.055148 2 C s
160 -6.727642 6 C px 227 6.508077 10 H s
44 6.411155 2 C px 257 6.246222 12 N s
Vector 94 Occ=0.000000D+00 E= 2.657740D-01
MO Center= 1.5D-01, -5.2D-03, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 -8.409010 16 O s 257 7.626166 12 N s
259 6.916228 12 N py 286 -6.628157 13 N s
103 -6.462216 4 C py 45 -6.299288 2 C py
16 5.644933 1 C py 74 5.475366 3 C py
161 -5.011682 6 C py 133 -4.751451 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.745282D-01
MO Center= 1.7D-01, 9.1D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.650110 14 N s 257 7.256095 12 N s
373 -5.933091 16 O s 286 5.702709 13 N s
73 -5.449940 3 C px 160 -5.378671 6 C px
431 -4.177347 18 O s 259 4.115448 12 N py
217 3.638139 9 H s 287 -3.413340 13 N px
Vector 96 Occ=0.000000D+00 E= 2.776705D-01
MO Center= 6.1D-01, 9.9D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.911812 14 N s 257 12.178700 12 N s
188 -11.176408 7 C s 286 7.715157 13 N s
160 -6.886819 6 C px 44 6.510093 2 C px
16 6.087832 1 C py 103 5.923404 4 C py
402 -5.789013 17 O s 344 -5.245216 15 O s
Vector 97 Occ=0.000000D+00 E= 2.825126D-01
MO Center= 4.5D-01, 2.1D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.052664 7 C s 16 -8.625739 1 C py
460 8.477752 19 O s 287 8.200994 13 N px
317 -8.182381 14 N py 315 -8.040518 14 N s
402 -6.872109 17 O s 44 -6.655163 2 C px
73 6.494596 3 C px 74 -6.417917 3 C py
Vector 98 Occ=0.000000D+00 E= 2.887553D-01
MO Center= -2.6D-01, -1.4D-01, -6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -7.569380 1 C px 16 -6.813355 1 C py
44 6.612309 2 C px 74 -6.327226 3 C py
188 6.264713 7 C s 160 6.150127 6 C px
75 4.963700 3 C pz 102 4.946271 4 C px
101 -4.443779 4 C s 45 4.028765 2 C py
Vector 99 Occ=0.000000D+00 E= 2.903258D-01
MO Center= -2.6D-01, 6.4D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.269333 7 C s 161 -8.480479 6 C py
15 -7.621224 1 C px 45 -7.156376 2 C py
257 -7.090941 12 N s 160 6.249561 6 C px
74 6.041536 3 C py 103 -5.858670 4 C py
14 -5.317624 1 C s 344 5.243301 15 O s
Vector 100 Occ=0.000000D+00 E= 2.977150D-01
MO Center= 1.3D-01, 8.0D-02, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 11.155846 1 C pz 286 11.080218 13 N s
257 10.908566 12 N s 104 -8.454319 4 C pz
16 8.235066 1 C py 44 8.126237 2 C px
103 7.994772 4 C py 162 -7.797926 6 C pz
133 7.204210 5 C pz 46 -5.819847 2 C pz
Vector 101 Occ=0.000000D+00 E= 2.994606D-01
MO Center= 2.2D-01, 9.8D-01, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.496066 7 C s 315 19.728627 14 N s
16 16.562592 1 C py 160 -16.346999 6 C px
14 10.447361 1 C s 74 10.090046 3 C py
43 -10.049460 2 C s 161 -10.039008 6 C py
101 10.037938 4 C s 15 9.353456 1 C px
Vector 102 Occ=0.000000D+00 E= 3.013542D-01
MO Center= 2.9D-01, -1.8D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.033764 2 C py 17 7.718055 1 C pz
161 7.465237 6 C py 46 -7.204037 2 C pz
257 -6.388110 12 N s 44 -5.742329 2 C px
489 -5.037905 20 O s 16 -4.977705 1 C py
132 -4.940506 5 C py 317 -4.914805 14 N py
Vector 103 Occ=0.000000D+00 E= 3.091268D-01
MO Center= -3.6D-01, 6.2D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 38.192739 7 C s 44 -31.927227 2 C px
257 -30.256968 12 N s 16 -19.703488 1 C py
14 -18.044692 1 C s 286 15.786904 13 N s
160 -12.785650 6 C px 101 -12.212110 4 C s
74 -11.607153 3 C py 103 11.248946 4 C py
Vector 104 Occ=0.000000D+00 E= 3.142329D-01
MO Center= 4.0D-01, 3.3D-02, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -17.349043 14 N s 160 15.622346 6 C px
103 15.504996 4 C py 286 13.611252 13 N s
161 11.244133 6 C py 460 9.045422 19 O s
188 -7.629481 7 C s 131 -7.598694 5 C px
317 -7.230399 14 N py 44 7.174922 2 C px
Vector 105 Occ=0.000000D+00 E= 3.158973D-01
MO Center= 2.5D-02, 4.5D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -45.802577 7 C s 45 21.272078 2 C py
14 20.969017 1 C s 101 19.271937 4 C s
16 16.910412 1 C py 257 -15.095132 12 N s
190 12.575472 7 C py 72 11.261418 3 C s
130 9.415798 5 C s 102 -7.081948 4 C px
Vector 106 Occ=0.000000D+00 E= 3.234252D-01
MO Center= 3.8D-01, 3.8D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.791249 7 C s 317 11.698546 14 N py
161 -11.292244 6 C py 15 -10.210446 1 C px
287 9.507598 13 N px 460 -9.444434 19 O s
132 8.961159 5 C py 131 8.820367 5 C px
489 6.956661 20 O s 74 -6.787642 3 C py
Vector 107 Occ=0.000000D+00 E= 3.315683D-01
MO Center= -1.0D-01, -1.8D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.376975 7 C s 16 -14.720935 1 C py
287 -9.553462 13 N px 132 -9.261170 5 C py
102 9.133935 4 C px 14 -8.375110 1 C s
101 -7.847687 4 C s 161 7.206424 6 C py
431 -6.732689 18 O s 160 6.482321 6 C px
Vector 108 Occ=0.000000D+00 E= 3.348657D-01
MO Center= -2.2D-01, -5.0D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -6.530292 14 N s 160 3.502891 6 C px
73 3.431161 3 C px 286 3.224947 13 N s
287 2.919979 13 N px 547 2.293817 23 H s
259 -2.186189 12 N py 75 -2.129485 3 C pz
431 2.083800 18 O s 68 -2.080320 3 C s
Vector 109 Occ=0.000000D+00 E= 3.391466D-01
MO Center= 4.3D-01, -8.6D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.740674 7 C s 16 -24.192898 1 C py
286 -17.575729 13 N s 101 -17.510304 4 C s
14 -17.042778 1 C s 103 -16.465843 4 C py
45 -15.591731 2 C py 190 -10.655793 7 C py
72 -10.140583 3 C s 17 9.306600 1 C pz
Vector 110 Occ=0.000000D+00 E= 3.410084D-01
MO Center= 3.6D-02, -5.8D-02, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.892214 7 C s 315 10.609265 14 N s
286 8.478840 13 N s 259 -6.184485 12 N py
16 5.804329 1 C py 43 -5.311780 2 C s
344 -5.194799 15 O s 257 5.008061 12 N s
45 4.948851 2 C py 17 -4.603292 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.453900D-01
MO Center= -4.3D-01, 7.0D-02, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.059170 7 C s 257 -13.413179 12 N s
16 -11.065943 1 C py 43 7.033248 2 C s
44 -5.446276 2 C px 74 -5.366966 3 C py
315 -4.916518 14 N s 161 4.383202 6 C py
286 -4.336867 13 N s 101 -4.241443 4 C s
Vector 112 Occ=0.000000D+00 E= 3.473077D-01
MO Center= 1.7D-01, -1.5D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.641983 2 C px 46 7.085448 2 C pz
15 -6.936501 1 C px 103 -6.852145 4 C py
45 -6.112266 2 C py 161 -5.488193 6 C py
227 4.560803 10 H s 188 4.372930 7 C s
257 4.369538 12 N s 189 4.117809 7 C px
Vector 113 Occ=0.000000D+00 E= 3.558047D-01
MO Center= 9.6D-03, 2.3D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -7.164336 6 C px 15 6.552604 1 C px
286 -6.325709 13 N s 161 -4.817496 6 C py
315 4.436769 14 N s 257 4.396998 12 N s
44 -4.109588 2 C px 188 3.911294 7 C s
17 3.400954 1 C pz 162 -3.267726 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.639889D-01
MO Center= 1.4D-01, -1.3D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.608315 1 C py 188 -8.221552 7 C s
17 -6.563032 1 C pz 162 6.014986 6 C pz
101 5.769717 4 C s 44 -5.680143 2 C px
75 -5.092425 3 C pz 15 4.790911 1 C px
46 4.387194 2 C pz 73 4.255777 3 C px
Vector 115 Occ=0.000000D+00 E= 3.684588D-01
MO Center= 9.5D-02, 2.2D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.213520 7 C s 16 -8.245875 1 C py
257 -5.859198 12 N s 45 -5.814906 2 C py
14 -5.143046 1 C s 43 4.446040 2 C s
103 -4.288910 4 C py 101 -4.132619 4 C s
402 3.846297 17 O s 287 -3.690770 13 N px
Vector 116 Occ=0.000000D+00 E= 3.762068D-01
MO Center= -5.0D-01, 6.3D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.315876 7 C s 16 15.925105 1 C py
14 11.667621 1 C s 101 10.933735 4 C s
44 7.019540 2 C px 72 6.766099 3 C s
74 6.675752 3 C py 43 -5.830661 2 C s
190 5.615718 7 C py 317 5.598598 14 N py
Vector 117 Occ=0.000000D+00 E= 3.786804D-01
MO Center= -4.2D-01, -4.7D-01, 2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.402497 7 C s 286 -10.831616 13 N s
101 10.619763 4 C s 14 10.026261 1 C s
257 -9.707353 12 N s 16 8.443470 1 C py
72 7.669964 3 C s 45 7.002396 2 C py
102 -5.975685 4 C px 130 5.455845 5 C s
Vector 118 Occ=0.000000D+00 E= 3.821403D-01
MO Center= 1.2D+00, 2.3D-02, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.346480 7 C s 14 -12.930407 1 C s
16 -10.715491 1 C py 101 -10.520832 4 C s
45 -7.908928 2 C py 315 7.826779 14 N s
15 -7.781636 1 C px 17 7.023676 1 C pz
190 -6.954042 7 C py 72 -6.727104 3 C s
Vector 119 Occ=0.000000D+00 E= 3.918426D-01
MO Center= 2.9D-01, -3.1D-01, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.881909 7 C s 132 12.661038 5 C py
103 -11.110011 4 C py 161 -8.837006 6 C py
45 -7.877849 2 C py 101 -7.584913 4 C s
160 -7.218488 6 C px 14 -7.021980 1 C s
44 -6.303346 2 C px 46 -6.066370 2 C pz
Vector 120 Occ=0.000000D+00 E= 3.972355D-01
MO Center= 4.3D-02, -6.5D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 8.879655 3 C py 259 8.043890 12 N py
45 -7.466729 2 C py 160 -7.431463 6 C px
15 7.228991 1 C px 131 7.063283 5 C px
16 6.422881 1 C py 373 -5.867822 16 O s
102 -5.722917 4 C px 72 5.463764 3 C s
Vector 121 Occ=0.000000D+00 E= 3.990237D-01
MO Center= -5.3D-01, -2.0D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.395005 12 N s 103 8.000312 4 C py
132 -6.701528 5 C py 161 6.698396 6 C py
74 -6.689698 3 C py 188 6.568707 7 C s
73 5.784760 3 C px 160 5.432688 6 C px
101 -4.335190 4 C s 14 -4.052303 1 C s
Vector 122 Occ=0.000000D+00 E= 4.085742D-01
MO Center= -1.8D-01, -9.2D-03, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.306874 7 C s 45 11.987843 2 C py
14 11.064959 1 C s 101 9.807018 4 C s
103 7.453445 4 C py 315 -6.967223 14 N s
132 -6.687838 5 C py 161 6.677616 6 C py
72 6.661375 3 C s 130 6.412119 5 C s
Vector 123 Occ=0.000000D+00 E= 4.129286D-01
MO Center= -8.5D-01, -5.4D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -8.172133 2 C pz 75 6.288149 3 C pz
315 -5.553613 14 N s 286 -5.122745 13 N s
260 5.096528 12 N pz 317 5.072801 14 N py
489 4.646372 20 O s 15 -4.215058 1 C px
160 4.163397 6 C px 103 -4.149593 4 C py
Vector 124 Occ=0.000000D+00 E= 4.186184D-01
MO Center= 5.5D-01, 2.7D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.086847 7 C s 16 11.875182 1 C py
15 11.341796 1 C px 257 9.808992 12 N s
14 8.742502 1 C s 101 8.443519 4 C s
160 -7.262751 6 C px 43 -6.737404 2 C s
131 6.384302 5 C px 74 5.551999 3 C py
Vector 125 Occ=0.000000D+00 E= 4.192770D-01
MO Center= -2.7D-02, -1.4D-01, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.093776 7 C s 317 7.822242 14 N py
132 6.725830 5 C py 14 -6.140544 1 C s
259 6.098108 12 N py 161 -6.053078 6 C py
44 -5.964380 2 C px 460 -5.849781 19 O s
373 -5.653894 16 O s 16 -4.778661 1 C py
Vector 126 Occ=0.000000D+00 E= 4.245416D-01
MO Center= -3.3D-01, -1.9D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.890446 7 C s 287 12.333797 13 N px
16 11.817136 1 C py 102 -10.111268 4 C px
14 9.467463 1 C s 431 7.966022 18 O s
101 7.548169 4 C s 72 7.182562 3 C s
402 -6.609771 17 O s 45 5.559471 2 C py
Vector 127 Occ=0.000000D+00 E= 4.289903D-01
MO Center= 2.0D-01, 2.8D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.587139 1 C pz 257 -7.288201 12 N s
46 -6.645911 2 C pz 16 -6.374029 1 C py
259 6.170054 12 N py 188 5.684283 7 C s
132 -5.451501 5 C py 74 5.380181 3 C py
161 5.224948 6 C py 160 5.086781 6 C px
Vector 128 Occ=0.000000D+00 E= 4.322375D-01
MO Center= -3.4D-01, -1.6D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.167399 7 C s 45 -7.865446 2 C py
103 -6.117158 4 C py 15 -5.814104 1 C px
257 -5.369887 12 N s 184 5.336623 7 C s
160 5.116083 6 C px 104 -4.885076 4 C pz
43 4.723288 2 C s 289 4.124209 13 N pz
Vector 129 Occ=0.000000D+00 E= 4.341338D-01
MO Center= -1.3D-01, 1.6D-03, -5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.475225 7 C s 104 9.348126 4 C pz
257 9.195193 12 N s 45 -8.692170 2 C py
75 -6.251733 3 C pz 14 -6.249105 1 C s
133 -5.270542 5 C pz 101 -4.748579 4 C s
258 4.409347 12 N px 547 3.892518 23 H s
Vector 130 Occ=0.000000D+00 E= 4.411717D-01
MO Center= 9.0D-02, 9.4D-02, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.335160 7 C s 15 14.028163 1 C px
44 -13.837239 2 C px 160 -13.058460 6 C px
16 -12.970363 1 C py 316 8.797425 14 N px
286 7.388584 13 N s 315 -6.738375 14 N s
258 6.329032 12 N px 131 6.310425 5 C px
Vector 131 Occ=0.000000D+00 E= 4.428757D-01
MO Center= 5.0D-01, 4.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.916568 7 C s 16 -20.680999 1 C py
101 -12.185421 4 C s 14 -10.199768 1 C s
43 9.482136 2 C s 15 -8.437748 1 C px
162 -7.107837 6 C pz 45 -6.737151 2 C py
17 6.437392 1 C pz 131 6.360847 5 C px
Vector 132 Occ=0.000000D+00 E= 4.460892D-01
MO Center= -1.9D-01, -1.0D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.550300 1 C py 161 8.886113 6 C py
287 -6.498016 13 N px 317 -6.378024 14 N py
160 5.950339 6 C px 102 5.756303 4 C px
74 5.513556 3 C py 188 -5.464803 7 C s
44 4.992203 2 C px 132 -4.606449 5 C py
Vector 133 Occ=0.000000D+00 E= 4.478304D-01
MO Center= 3.8D-01, -1.7D-01, 5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.353773 7 C s 16 -17.366800 1 C py
131 15.257639 5 C px 101 -12.249346 4 C s
73 11.631193 3 C px 44 -11.163161 2 C px
14 -10.437436 1 C s 287 7.841418 13 N px
160 -6.950819 6 C px 43 6.301544 2 C s
Vector 134 Occ=0.000000D+00 E= 4.570627D-01
MO Center= -7.0D-01, 4.5D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.189313 7 C s 317 9.042422 14 N py
15 -8.858374 1 C px 132 8.184094 5 C py
74 7.906260 3 C py 103 -7.861230 4 C py
344 -7.282018 15 O s 161 -7.277392 6 C py
460 -5.600857 19 O s 44 5.528007 2 C px
Vector 135 Occ=0.000000D+00 E= 4.596070D-01
MO Center= 4.6D-02, 5.0D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.525636 7 C s 16 -14.316988 1 C py
101 -10.602605 4 C s 14 -9.445040 1 C s
72 -8.137254 3 C s 286 6.754858 13 N s
103 -6.623350 4 C py 39 5.886084 2 C s
132 5.640669 5 C py 190 -5.561077 7 C py
Vector 136 Occ=0.000000D+00 E= 4.642345D-01
MO Center= -5.2D-01, -9.5D-01, 3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.460060 1 C px 44 8.372893 2 C px
73 -7.524395 3 C px 160 7.427282 6 C px
288 -6.617563 13 N py 258 -6.258312 12 N px
103 6.071026 4 C py 188 -5.186409 7 C s
547 -4.541127 23 H s 74 -4.313570 3 C py
Vector 137 Occ=0.000000D+00 E= 4.678287D-01
MO Center= 6.9D-01, 1.8D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.694260 7 C s 132 11.271618 5 C py
160 -10.270840 6 C px 14 9.338649 1 C s
16 9.175011 1 C py 102 -7.764167 4 C px
316 7.689259 14 N px 103 -7.639069 4 C py
101 6.949911 4 C s 161 -6.708002 6 C py
Vector 138 Occ=0.000000D+00 E= 4.696103D-01
MO Center= -4.8D-01, 6.4D-01, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 16.227017 2 C py 188 -9.789035 7 C s
46 -9.261331 2 C pz 17 8.958131 1 C pz
162 -8.000482 6 C pz 74 -7.414853 3 C py
103 7.033025 4 C py 191 -6.815308 7 C pz
257 -6.445070 12 N s 161 5.988331 6 C py
Vector 139 Occ=0.000000D+00 E= 4.717370D-01
MO Center= -4.7D-01, -2.3D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.830384 7 C s 16 14.479548 1 C py
101 8.426022 4 C s 75 -8.286066 3 C pz
132 7.025133 5 C py 161 -7.004731 6 C py
14 6.614572 1 C s 316 -6.100567 14 N px
17 -5.732099 1 C pz 74 5.489791 3 C py
Vector 140 Occ=0.000000D+00 E= 4.797040D-01
MO Center= 6.5D-01, 6.4D-01, -2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.691162 7 C s 317 -13.749947 14 N py
161 13.498784 6 C py 132 -11.845488 5 C py
103 9.309798 4 C py 489 -8.260481 20 O s
14 7.050874 1 C s 257 6.254077 12 N s
45 5.505207 2 C py 15 5.010536 1 C px
Vector 141 Occ=0.000000D+00 E= 4.873268D-01
MO Center= -4.8D-01, -7.2D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.361405 2 C px 103 -10.646108 4 C py
74 8.983848 3 C py 15 -7.698825 1 C px
161 -7.495078 6 C py 132 7.282725 5 C py
317 7.128514 14 N py 45 -6.798925 2 C py
73 -5.626236 3 C px 258 -5.330128 12 N px
Vector 142 Occ=0.000000D+00 E= 4.935033D-01
MO Center= -4.1D-01, -6.1D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.713290 4 C py 15 -9.401359 1 C px
131 -8.944788 5 C px 288 -8.393853 13 N py
160 8.340024 6 C px 102 7.289831 4 C px
45 7.165272 2 C py 132 -6.789525 5 C py
97 6.633597 4 C s 74 -6.223017 3 C py
Vector 143 Occ=0.000000D+00 E= 4.963840D-01
MO Center= 5.7D-01, -2.3D-01, -2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.318604 7 C s 45 -10.069877 2 C py
315 -9.556681 14 N s 316 -7.982008 14 N px
103 -7.381377 4 C py 16 -6.825478 1 C py
489 6.813497 20 O s 160 5.963260 6 C px
74 5.604945 3 C py 14 -5.576574 1 C s
Vector 144 Occ=0.000000D+00 E= 4.993761D-01
MO Center= -3.5D-01, -6.5D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.075612 7 C s 74 -7.783672 3 C py
16 -7.410827 1 C py 15 -6.129094 1 C px
286 -6.091140 13 N s 259 -5.982959 12 N py
43 4.965275 2 C s 344 -4.930881 15 O s
402 4.873348 17 O s 315 -4.537695 14 N s
Vector 145 Occ=0.000000D+00 E= 5.055612D-01
MO Center= -4.6D-01, 1.1D-03, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 13.824030 13 N px 44 -12.920874 2 C px
15 12.104598 1 C px 102 -11.210455 4 C px
188 -9.208598 7 C s 160 -8.641987 6 C px
402 -8.432282 17 O s 258 8.006879 12 N px
73 7.835513 3 C px 431 7.626103 18 O s
center of mass
--------------
x = 0.01393433 y = -0.05043843 z = 0.10225731
moments of inertia (a.u.)
------------------
3783.547860176578 -128.026054284837 -566.520743418458
-128.026054284837 3558.331738087295 201.290732868553
-566.520743418458 201.290732868553 6582.612525698245
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.020216 -0.604887 -0.604887 1.189559
1 0 1 0 0.982548 0.482429 0.482429 0.017690
1 0 0 1 -0.508445 -5.246996 -5.246996 9.985548
2 2 0 0 -106.715071 -859.559378 -859.559378 1612.403685
2 1 1 0 -1.018284 -35.408467 -35.408467 69.798650
2 1 0 1 -4.415910 -147.961635 -147.961635 291.507359
2 0 2 0 -102.498063 -932.692214 -932.692214 1762.886366
2 0 1 1 -1.270734 53.549213 53.549213 -108.369161
2 0 0 2 -73.749179 -139.279934 -139.279934 204.810688
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.345245 2.546651 -0.132004 -0.001936 -0.000129 0.002694
2 C -1.925761 1.268400 -0.401619 0.001426 0.001108 -0.004561
3 C -2.175431 -1.527557 -0.730393 0.002218 0.001233 0.003488
4 C 0.069423 -2.787661 0.374897 0.002611 0.001070 -0.001796
5 C 2.270227 -1.581769 0.801433 -0.001486 0.000068 0.001163
6 C 2.491517 1.042938 0.429189 -0.000591 -0.001132 0.000820
7 C 0.555246 5.321875 -0.678431 -0.000151 -0.000310 -0.001876
8 H 2.207009 5.644061 -1.860435 0.000229 -0.000053 0.000158
9 H 0.854418 6.424270 1.034567 0.000222 0.000157 -0.000497
10 H -1.140761 6.013725 -1.592409 0.000413 -0.000320 0.000660
11 H 3.890536 -2.619822 1.477362 0.000706 -0.000246 -0.000466
12 N -4.272943 2.567009 -0.343613 0.001551 -0.000904 0.002788
13 N -0.123864 -5.404788 1.035455 0.001445 0.000318 0.001350
14 N 4.936674 2.067498 0.865490 0.001344 0.001615 0.000997
15 O -6.141840 1.444572 -1.170607 0.000664 0.002394 0.001409
16 O -4.427163 4.705030 0.554754 -0.001652 -0.001609 -0.001397
17 O 1.814775 -6.574377 1.515228 -0.001687 0.002158 -0.001772
18 O -2.234469 -6.361918 1.105287 -0.000648 -0.001562 0.001155
19 O 5.231087 4.373930 0.913601 -0.001850 -0.000447 -0.000700
20 O 6.694159 0.581417 1.215859 -0.001822 -0.001642 -0.000017
21 O -2.355558 -2.262023 -3.368374 -0.003661 -0.002436 -0.002262
22 H -2.942012 -0.803466 -4.274780 0.002542 0.001791 -0.001717
23 H -3.889438 -2.199411 0.195508 0.000114 -0.001121 0.000380
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1109.22 |
----------------------------------------
| WALL | 0.29 | 1110.61 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -960.25486423 -8.0D-04 0.00407 0.00089 0.05147 0.16747 68326.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38641 -0.00264
2 Stretch 1 6 1.41821 -0.00097
3 Stretch 1 7 1.50090 -0.00016
4 Stretch 2 3 1.49560 -0.00004
5 Stretch 2 12 1.41983 -0.00049
6 Stretch 3 4 1.48254 -0.00043
7 Stretch 3 21 1.45219 0.00407
8 Stretch 3 23 1.09048 0.00044
9 Stretch 4 5 1.34703 -0.00239
10 Stretch 4 13 1.43201 -0.00064
11 Stretch 5 6 1.40771 -0.00156
12 Stretch 5 11 1.07929 0.00053
13 Stretch 6 14 1.42179 -0.00225
14 Stretch 7 8 1.08826 0.00009
15 Stretch 7 9 1.08953 -0.00030
16 Stretch 7 10 1.08326 -0.00075
17 Stretch 12 15 1.23385 -0.00219
18 Stretch 12 16 1.22992 -0.00191
19 Stretch 13 17 1.22473 -0.00287
20 Stretch 13 18 1.22692 0.00127
21 Stretch 14 19 1.23068 -0.00069
22 Stretch 14 20 1.23197 -0.00033
23 Stretch 21 22 0.96026 0.00148
24 Bend 1 2 3 124.83432 -0.00022
25 Bend 1 2 12 121.32756 -0.00026
26 Bend 1 6 5 121.08298 0.00099
27 Bend 1 6 14 123.28883 -0.00041
28 Bend 1 7 8 108.87424 -0.00010
29 Bend 1 7 9 111.98522 0.00031
30 Bend 1 7 10 110.81610 -0.00012
31 Bend 2 1 6 116.23033 -0.00026
32 Bend 2 1 7 121.44920 0.00039
33 Bend 2 3 4 109.16440 -0.00030
34 Bend 2 3 21 112.48187 -0.00016
35 Bend 2 3 23 110.10514 0.00024
36 Bend 2 12 15 117.42107 0.00073
37 Bend 2 12 16 120.77213 0.00079
38 Bend 3 2 12 113.83101 0.00047
39 Bend 3 4 5 123.07949 -0.00005
40 Bend 3 4 13 118.29829 0.00111
41 Bend 3 21 22 106.63352 0.00058
42 Bend 4 3 21 108.14735 0.00037
43 Bend 4 3 23 110.03312 -0.00010
44 Bend 4 5 6 121.05671 -0.00014
45 Bend 4 5 11 120.08459 0.00016
46 Bend 4 13 17 118.65326 -0.00152
47 Bend 4 13 18 118.13908 0.00162
48 Bend 5 4 13 118.62047 -0.00106
49 Bend 5 6 14 115.41846 -0.00057
50 Bend 6 1 7 122.00860 -0.00015
51 Bend 6 5 11 118.84599 -0.00002
52 Bend 6 14 19 119.78519 -0.00054
53 Bend 6 14 20 117.90702 -0.00122
54 Bend 8 7 9 106.11734 -0.00017
55 Bend 8 7 10 110.84717 0.00017
56 Bend 9 7 10 108.11332 -0.00009
57 Bend 15 12 16 121.78528 -0.00152
58 Bend 17 13 18 123.20648 -0.00010
59 Bend 19 14 20 122.30159 0.00176
60 Bend 21 3 23 106.86164 -0.00005
61 Torsion 1 2 3 4 24.90299 -0.00005
62 Torsion 1 2 3 21 -95.14224 -0.00021
63 Torsion 1 2 3 23 145.79438 -0.00021
64 Torsion 1 2 12 15 163.42060 0.00039
65 Torsion 1 2 12 16 -18.23701 0.00043
66 Torsion 1 6 5 4 7.11061 -0.00003
67 Torsion 1 6 5 11 -171.59338 -0.00017
68 Torsion 1 6 14 19 4.36821 -0.00013
69 Torsion 1 6 14 20 -176.51638 -0.00012
70 Torsion 2 1 6 5 -2.85457 0.00027
71 Torsion 2 1 6 14 -177.34823 0.00025
72 Torsion 2 1 7 8 -132.43877 0.00011
73 Torsion 2 1 7 9 110.53417 0.00020
74 Torsion 2 1 7 10 -10.27518 0.00018
75 Torsion 2 3 4 5 -20.01056 0.00025
76 Torsion 2 3 4 13 159.50144 0.00003
77 Torsion 2 3 21 22 -22.49746 0.00084
78 Torsion 3 2 1 6 -14.62738 -0.00022
79 Torsion 3 2 1 7 159.08191 -0.00041
80 Torsion 3 2 12 15 -17.50434 -0.00012
81 Torsion 3 2 12 16 160.83805 -0.00007
82 Torsion 3 4 5 6 5.97529 -0.00009
83 Torsion 3 4 5 11 -175.33664 0.00005
84 Torsion 3 4 13 17 167.03004 -0.00045
85 Torsion 3 4 13 18 -13.35322 -0.00032
86 Torsion 4 3 2 12 -154.13443 0.00047
87 Torsion 4 3 21 22 -143.12942 0.00106
88 Torsion 4 5 6 14 -177.98441 -0.00001
89 Torsion 5 4 3 21 102.66822 0.00011
90 Torsion 5 4 3 23 -140.94589 0.00020
91 Torsion 5 4 13 17 -13.43578 -0.00065
92 Torsion 5 4 13 18 166.18095 -0.00052
93 Torsion 5 6 1 7 -176.52561 0.00043
94 Torsion 5 6 14 19 -170.41145 -0.00023
95 Torsion 5 6 14 20 8.70397 -0.00022
96 Torsion 6 1 2 12 164.34182 -0.00078
97 Torsion 6 1 7 8 40.90499 -0.00009
98 Torsion 6 1 7 9 -76.12207 -0.00001
99 Torsion 6 1 7 10 163.06859 -0.00002
100 Torsion 6 5 4 13 -173.53521 0.00013
101 Torsion 7 1 2 12 -21.94889 -0.00097
102 Torsion 7 1 6 14 8.98072 0.00040
103 Torsion 11 5 4 13 5.15285 0.00027
104 Torsion 11 5 6 14 3.31160 -0.00015
105 Torsion 12 2 3 21 85.82034 0.00031
106 Torsion 12 2 3 23 -33.24303 0.00032
107 Torsion 13 4 3 21 -77.81979 -0.00012
108 Torsion 13 4 3 23 38.56610 -0.00002
109 Torsion 22 21 3 23 98.44399 0.00101
Restricting large step in mode 1 eval= 1.5D-03 step=-4.0D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.40438E-07
Largest S eigenvalue : 7.51622E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.40D-07 9.40D-07 1.01D-06 1.59D-06 3.02D-06 7.52D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 67780.4
Time prior to 1st pass: 67780.4
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685079
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2524466211 -2.23D+03 5.72D-04 1.91D-02 68190.8
d= 0,ls=0.0,diis 2 -960.2553755224 -2.93D-03 7.47D-05 4.15D-04 68553.7
d= 0,ls=0.0,diis 3 -960.2553452332 3.03D-05 4.71D-05 9.49D-04 68915.6
d= 0,ls=0.0,diis 4 -960.2554334422 -8.82D-05 1.45D-05 1.08D-04 69277.2
d= 0,ls=0.0,diis 5 -960.2554424049 -8.96D-06 7.15D-06 1.66D-05 69639.2
d= 0,ls=0.0,diis 6 -960.2554441208 -1.72D-06 2.34D-06 1.28D-06 70001.7
d= 0,ls=0.0,diis 7 -960.2554442566 -1.36D-07 8.53D-07 2.07D-07 70362.7
Total DFT energy = -960.255444256629
One electron energy = -3857.947098350268
Coulomb energy = 1746.045038473040
Exchange-Corr. energy = -120.211254858608
Nuclear repulsion energy = 1271.857870479208
Numeric. integr. density = 125.999956676431
Total iterative time = 2582.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011862D+01
MO Center= 2.9D-01, 2.8D+00, -3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565132 7 C s 176 -0.454898 7 C s
Vector 18 Occ=2.000000D+00 E=-1.145035D+00
MO Center= -1.1D-01, -3.1D+00, 6.4D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.392877 13 N s 423 -0.264223 18 O s
394 -0.262338 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141974D+00
MO Center= -2.4D+00, 1.5D+00, -1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.387353 12 N s 365 -0.262900 16 O s
336 -0.255069 15 O s 369 -0.150613 16 O s
Vector 20 Occ=2.000000D+00 E=-1.141440D+00
MO Center= 2.7D+00, 1.2D+00, 4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.386569 14 N s 452 0.259938 19 O s
481 0.258487 20 O s
Vector 21 Occ=2.000000D+00 E=-9.642598D-01
MO Center= -1.5D-01, -3.1D+00, 6.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.352109 17 O s 423 -0.349621 18 O s
398 0.247357 17 O s 427 -0.243989 18 O s
279 0.206310 13 N px
Vector 22 Occ=2.000000D+00 E=-9.604277D-01
MO Center= -2.5D+00, 1.3D+00, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.345676 16 O s 336 -0.343403 15 O s
369 0.241972 16 O s 340 -0.240289 15 O s
251 0.160595 12 N py
Vector 23 Occ=2.000000D+00 E=-9.584888D-01
MO Center= 2.9D+00, 1.2D+00, 4.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.355158 19 O s 481 0.353172 20 O s
456 -0.259676 19 O s 485 0.254851 20 O s
309 -0.195115 14 N py
Vector 24 Occ=2.000000D+00 E=-9.404609D-01
MO Center= -1.3D+00, -8.9D-01, -1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.482421 21 O s 514 -0.326844 21 O s
64 -0.168921 3 C s 506 0.163766 21 O s
Vector 25 Occ=2.000000D+00 E=-8.120398D-01
MO Center= 3.1D-01, 1.9D-01, 3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.239944 6 C s 6 -0.216521 1 C s
35 -0.188210 2 C s 122 -0.185025 5 C s
93 -0.179117 4 C s
Vector 26 Occ=2.000000D+00 E=-7.505581D-01
MO Center= -3.0D-01, -4.8D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.272618 4 C s 35 0.196816 2 C s
6 0.174522 1 C s 122 -0.162284 5 C s
Vector 27 Occ=2.000000D+00 E=-7.379801D-01
MO Center= 4.0D-01, 3.3D-01, 9.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.252975 6 C s 35 0.191230 2 C s
315 0.151202 14 N s
Vector 28 Occ=2.000000D+00 E=-6.695431D-01
MO Center= 9.8D-02, 1.6D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.299774 7 C s 6 0.215278 1 C s
Vector 29 Occ=2.000000D+00 E=-6.330122D-01
MO Center= 3.8D-01, -5.1D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.206590 13 N s 307 -0.173521 14 N s
122 0.169104 5 C s
Vector 30 Occ=2.000000D+00 E=-6.116435D-01
MO Center= -3.1D-01, -4.1D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318326 3 C s 122 -0.262045 5 C s
Vector 31 Occ=2.000000D+00 E=-5.754235D-01
MO Center= 1.1D-01, 8.8D-01, -9.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.276512 7 C s 6 -0.218343 1 C s
278 -0.151282 13 N s
Vector 32 Occ=2.000000D+00 E=-4.987424D-01
MO Center= 3.7D-01, 8.8D-01, 8.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.223253 14 N s 249 0.186776 12 N s
485 0.180904 20 O s 481 0.179020 20 O s
151 0.174918 6 C s 456 0.166110 19 O s
340 -0.163580 15 O s 452 0.159447 19 O s
336 -0.157393 15 O s
Vector 33 Occ=2.000000D+00 E=-4.892702D-01
MO Center= -4.0D-01, -2.4D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.185596 13 N s 369 -0.180175 16 O s
249 0.171387 12 N s 365 -0.169521 16 O s
93 0.164470 4 C s 398 0.157686 17 O s
394 0.150324 17 O s
Vector 34 Occ=2.000000D+00 E=-4.679187D-01
MO Center= 1.9D-01, -1.3D+00, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.180320 18 O s 398 0.173728 17 O s
394 0.166987 17 O s 423 0.165236 18 O s
280 0.164209 13 N py 188 0.157232 7 C s
278 -0.156769 13 N s
Vector 35 Occ=2.000000D+00 E=-4.528127D-01
MO Center= -7.2D-01, -1.6D-01, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.195429 7 C s
Vector 36 Occ=2.000000D+00 E=-4.391919D-01
MO Center= 1.5D+00, 8.5D-01, 2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.297201 7 C s 310 0.271811 14 N pz
16 0.201975 1 C py 306 0.172875 14 N pz
314 0.165437 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.373614D-01
MO Center= -7.1D-01, -5.2D-01, 1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.197936 13 N pz 252 0.154217 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.294518D-01
MO Center= 7.3D-01, 4.4D-01, 3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.165181 14 N pz 252 0.150438 12 N pz
Vector 39 Occ=2.000000D+00 E=-4.261550D-01
MO Center= -3.3D-01, -3.2D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.171028 13 N pz
Vector 40 Occ=2.000000D+00 E=-4.250575D-01
MO Center= 7.0D-02, -2.6D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.156127 17 O s
Vector 41 Occ=2.000000D+00 E=-4.213939D-01
MO Center= -4.0D-01, -1.2D+00, 4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.188090 7 C s 93 0.156012 4 C s
427 -0.150935 18 O s
Vector 42 Occ=2.000000D+00 E=-4.087530D-01
MO Center= 1.0D+00, -7.4D-01, 4.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 -0.154830 18 O s 279 -0.154480 13 N px
Vector 43 Occ=2.000000D+00 E=-4.010712D-01
MO Center= -1.3D+00, 6.4D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.189334 12 N py 369 -0.174269 16 O s
Vector 44 Occ=2.000000D+00 E=-3.820502D-01
MO Center= 6.7D-01, 3.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.145614 5 C py 188 -0.138900 7 C s
Vector 45 Occ=2.000000D+00 E=-3.676490D-01
MO Center= -7.7D-01, -2.4D-01, -4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.169960 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.338533D-01
MO Center= 3.2D-01, 2.3D+00, -8.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.219589 7 C pz 215 0.209461 9 H s
179 0.151179 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.204540D-01
MO Center= -5.4D-03, 9.4D-02, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.167854 5 C px 65 -0.162596 3 C px
94 0.162266 4 C px
Vector 48 Occ=2.000000D+00 E=-3.143663D-01
MO Center= -5.4D-02, 1.0D+00, -6.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.176858 21 O py 205 -0.163679 8 H s
8 0.162825 1 C py
Vector 49 Occ=2.000000D+00 E=-2.926106D-01
MO Center= 3.0D-01, 1.3D+00, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.174552 10 H s 181 0.172411 7 C px
Vector 50 Occ=2.000000D+00 E=-2.659420D-01
MO Center= -7.5D-01, -2.8D-01, -8.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.224625 21 O py 516 0.188168 21 O py
514 -0.175129 21 O s 508 0.154441 21 O py
Vector 51 Occ=2.000000D+00 E=-2.508852D-01
MO Center= 6.2D-01, 1.4D-01, 5.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.194142 6 C pz 125 0.187812 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.201046D-01
MO Center= 1.4D-01, -2.0D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.169142 18 O py 366 0.168498 16 O px
453 -0.167144 19 O px 396 0.157718 17 O py
370 0.156653 16 O px 457 -0.156056 19 O px
429 0.152027 18 O py
Vector 53 Occ=2.000000D+00 E=-2.108975D-01
MO Center= -8.7D-01, -1.9D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.212405 2 C px 368 -0.197668 16 O pz
339 0.189716 15 O pz 372 -0.183533 16 O pz
343 0.176854 15 O pz 257 0.168727 12 N s
426 0.161345 18 O pz 396 -0.151251 17 O py
Vector 54 Occ=2.000000D+00 E=-2.107407D-01
MO Center= -5.5D-01, -1.7D+00, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.213970 18 O py 429 0.194794 18 O py
286 -0.182167 13 N s 397 -0.180451 17 O pz
103 -0.169304 4 C py 401 -0.163746 17 O pz
Vector 55 Occ=2.000000D+00 E=-2.093512D-01
MO Center= -1.0D+00, -1.5D+00, 3.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.246979 18 O pz 430 0.223335 18 O pz
397 -0.216396 17 O pz 401 -0.198590 17 O pz
188 -0.198166 7 C s 257 -0.185517 12 N s
422 0.165953 18 O pz 339 -0.154552 15 O pz
Vector 56 Occ=2.000000D+00 E=-2.078571D-01
MO Center= 2.4D+00, 1.2D+00, 4.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.293150 20 O pz 488 0.267701 20 O pz
455 -0.251923 19 O pz 459 -0.231735 19 O pz
188 -0.227684 7 C s 480 0.197262 20 O pz
315 0.184079 14 N s 451 -0.169088 19 O pz
Vector 57 Occ=2.000000D+00 E=-2.036617D-01
MO Center= 5.0D-01, 1.1D+00, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 -0.181071 20 O px 486 -0.163627 20 O px
455 -0.154380 19 O pz 338 0.154279 15 O py
Vector 58 Occ=2.000000D+00 E=-1.934975D-01
MO Center= -6.5D-01, -1.8D+00, 2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.207440 18 O py 429 -0.200275 18 O py
395 0.175735 17 O px 287 -0.167147 13 N px
400 0.163772 17 O py 396 0.163719 17 O py
431 -0.150328 18 O s
Vector 59 Occ=2.000000D+00 E=-1.886631D-01
MO Center= -1.1D+00, 5.8D-01, 4.1D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.249104 16 O px 370 -0.239095 16 O px
338 -0.215648 15 O py 342 -0.193660 15 O py
362 -0.169057 16 O px
Vector 60 Occ=2.000000D+00 E=-1.844229D-01
MO Center= -5.6D-01, -3.4D-01, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.243941 21 O px 515 0.231114 21 O px
507 0.165087 21 O px 453 -0.152651 19 O px
457 -0.150001 19 O px
Vector 61 Occ=2.000000D+00 E=-1.818872D-01
MO Center= 1.4D+00, 5.9D-01, -9.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.244655 19 O px 457 0.239015 19 O px
483 -0.222586 20 O py 487 -0.198284 20 O py
511 0.191383 21 O px 515 0.181992 21 O px
317 0.173481 14 N py 460 -0.166530 19 O s
449 0.165965 19 O px 479 -0.153040 20 O py
Vector 62 Occ=2.000000D+00 E=-1.724973D-01
MO Center= -1.8D-01, -2.4D-01, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.168828 2 C pz 9 0.167316 1 C pz
96 -0.162666 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.123368D-01
MO Center= 9.7D-02, 7.5D-02, 3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.214367 6 C pz 158 0.210454 6 C pz
38 -0.202073 2 C pz 42 -0.200538 2 C pz
96 -0.166648 4 C pz 100 -0.152058 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.865766D-02
MO Center= -7.1D-01, -1.6D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.220009 1 C pz 17 -0.209007 1 C pz
256 0.201927 12 N pz 9 -0.188427 1 C pz
285 -0.188223 13 N pz 252 0.177759 12 N pz
129 0.169694 5 C pz 281 -0.166230 13 N pz
227 0.166052 10 H s 343 -0.152569 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.072526D-02
MO Center= 1.2D+00, 4.5D-02, 4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.885858 7 C s 16 -0.595571 1 C py
101 -0.339620 4 C s 74 -0.322202 3 C py
14 -0.287890 1 C s 314 0.286898 14 N pz
43 0.256297 2 C s 310 0.250434 14 N pz
547 -0.249045 23 H s 191 0.233735 7 C pz
Vector 66 Occ=0.000000D+00 E= 8.019920D-02
MO Center= -3.0D-01, 9.3D-02, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.085734 2 C px 227 0.980893 10 H s
257 0.976683 12 N s 188 -0.875619 7 C s
537 0.811376 22 H s 75 0.624264 3 C pz
344 -0.594982 15 O s 259 -0.570242 12 N py
15 -0.495077 1 C px 74 -0.443532 3 C py
Vector 67 Occ=0.000000D+00 E= 9.520180D-02
MO Center= 2.0D-01, 2.6D+00, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.873504 7 C s 44 3.073018 2 C px
14 2.998818 1 C s 16 2.881795 1 C py
101 2.878011 4 C s 45 2.768053 2 C py
43 -2.684278 2 C s 207 1.959685 8 H s
227 1.900895 10 H s 74 1.885155 3 C py
Vector 68 Occ=0.000000D+00 E= 1.126513D-01
MO Center= -5.2D-01, 1.7D+00, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.410738 7 C s 101 7.133159 4 C s
14 6.814028 1 C s 16 5.535461 1 C py
72 4.824371 3 C s 45 3.845527 2 C py
102 -3.809891 4 C px 74 3.740696 3 C py
190 3.529064 7 C py 217 3.092024 9 H s
Vector 69 Occ=0.000000D+00 E= 1.168816D-01
MO Center= 4.2D-01, 2.5D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.625429 11 H s 547 2.623143 23 H s
217 2.518431 9 H s 131 -2.343374 5 C px
227 -2.139879 10 H s 315 -2.035557 14 N s
286 -1.935805 13 N s 75 -1.824584 3 C pz
132 1.807781 5 C py 160 1.557016 6 C px
Vector 70 Occ=0.000000D+00 E= 1.255747D-01
MO Center= 7.9D-01, 6.1D-01, -6.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -4.636803 11 H s 207 -3.420999 8 H s
547 3.139653 23 H s 131 3.039801 5 C px
132 -2.456930 5 C py 73 2.316730 3 C px
227 2.008042 10 H s 217 1.726116 9 H s
315 1.600121 14 N s 286 1.466976 13 N s
Vector 71 Occ=0.000000D+00 E= 1.349546D-01
MO Center= -9.9D-01, 9.1D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.505132 10 H s 547 -3.390663 23 H s
217 3.077812 9 H s 75 3.001631 3 C pz
74 -2.950246 3 C py 16 -2.872574 1 C py
188 2.605148 7 C s 537 2.115208 22 H s
189 -1.834712 7 C px 237 -1.763436 11 H s
Vector 72 Occ=0.000000D+00 E= 1.394928D-01
MO Center= 1.9D-02, 8.4D-01, -4.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -4.855836 23 H s 237 4.654383 11 H s
227 4.630801 10 H s 73 -4.331838 3 C px
207 -4.231352 8 H s 131 -3.318527 5 C px
189 2.992448 7 C px 188 -2.873635 7 C s
132 2.390714 5 C py 16 2.152209 1 C py
Vector 73 Occ=0.000000D+00 E= 1.425052D-01
MO Center= -1.1D-01, 9.1D-01, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.886831 7 C s 217 -3.507658 9 H s
227 3.305879 10 H s 207 2.508503 8 H s
191 2.366805 7 C pz 16 2.324936 1 C py
315 2.240942 14 N s 17 -2.165427 1 C pz
44 2.162443 2 C px 43 -2.065848 2 C s
Vector 74 Occ=0.000000D+00 E= 1.540437D-01
MO Center= -3.4D-01, 9.7D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.880456 7 C s 257 8.692314 12 N s
44 8.052907 2 C px 16 5.058590 1 C py
315 5.017677 14 N s 43 -4.855094 2 C s
14 4.134412 1 C s 190 3.761874 7 C py
101 2.872035 4 C s 344 -2.392881 15 O s
Vector 75 Occ=0.000000D+00 E= 1.678148D-01
MO Center= 6.5D-02, -1.4D+00, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.217882 13 N s 103 8.450657 4 C py
161 3.497766 6 C py 72 -2.830933 3 C s
101 -2.613259 4 C s 257 2.576780 12 N s
14 -2.570949 1 C s 160 2.403406 6 C px
130 -2.400323 5 C s 102 2.380154 4 C px
Vector 76 Occ=0.000000D+00 E= 1.762188D-01
MO Center= 6.6D-01, 4.0D-01, -5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.990306 7 C s 160 -5.190638 6 C px
315 5.112361 14 N s 16 -5.064508 1 C py
44 -4.823709 2 C px 101 -4.625046 4 C s
14 -4.615493 1 C s 257 -3.241467 12 N s
72 -2.852309 3 C s 75 2.747409 3 C pz
Vector 77 Occ=0.000000D+00 E= 1.780630D-01
MO Center= 5.4D-01, -2.4D-02, -6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.001489 7 C s 16 9.688324 1 C py
160 -9.370585 6 C px 45 8.450144 2 C py
257 -8.427777 12 N s 101 7.915161 4 C s
44 -7.273067 2 C px 14 7.261136 1 C s
15 6.647331 1 C px 102 -6.610259 4 C px
Vector 78 Occ=0.000000D+00 E= 1.873567D-01
MO Center= 5.6D-02, 7.9D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.666152 7 C s 16 13.182483 1 C py
14 11.234614 1 C s 101 10.634122 4 C s
44 9.279527 2 C px 45 7.341515 2 C py
190 7.321637 7 C py 17 -5.135268 1 C pz
43 -5.124356 2 C s 72 5.123570 3 C s
Vector 79 Occ=0.000000D+00 E= 1.917739D-01
MO Center= -5.5D-01, 4.4D-01, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.495097 7 C s 14 9.627080 1 C s
101 8.367701 4 C s 16 8.335157 1 C py
45 7.515062 2 C py 17 -6.353273 1 C pz
190 6.283462 7 C py 46 6.276416 2 C pz
286 -5.635253 13 N s 72 4.332691 3 C s
Vector 80 Occ=0.000000D+00 E= 1.971422D-01
MO Center= 4.4D-01, 1.0D+00, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.993537 7 C s 460 -3.939164 19 O s
315 3.718630 14 N s 547 -3.692214 23 H s
103 -3.477299 4 C py 101 2.869716 4 C s
286 -2.548925 13 N s 227 2.540463 10 H s
237 -2.518516 11 H s 317 2.406563 14 N py
Vector 81 Occ=0.000000D+00 E= 2.047534D-01
MO Center= -2.3D-01, 1.4D+00, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.423164 12 N s 14 -5.157518 1 C s
101 -4.648531 4 C s 190 -4.351385 7 C py
188 4.218765 7 C s 72 -4.103087 3 C s
207 4.074018 8 H s 45 -3.524447 2 C py
130 -3.416857 5 C s 159 -3.295350 6 C s
Vector 82 Occ=0.000000D+00 E= 2.168431D-01
MO Center= 1.7D-01, 3.2D-01, 7.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.431121 7 C s 101 -6.717686 4 C s
74 -6.435014 3 C py 14 -6.309143 1 C s
16 -6.108558 1 C py 45 -4.722532 2 C py
43 4.345981 2 C s 190 -4.008110 7 C py
217 -3.398675 9 H s 72 -3.387894 3 C s
Vector 83 Occ=0.000000D+00 E= 2.204292D-01
MO Center= -3.4D-01, -4.4D-01, -2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.893208 14 N s 102 -7.656740 4 C px
160 -7.274371 6 C px 257 -7.268579 12 N s
44 -6.690457 2 C px 45 5.161697 2 C py
188 -4.979021 7 C s 344 4.728829 15 O s
131 4.325438 5 C px 489 -3.995959 20 O s
Vector 84 Occ=0.000000D+00 E= 2.223331D-01
MO Center= 2.7D-01, 2.6D+00, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.608431 7 C s 14 10.192052 1 C s
101 9.950873 4 C s 16 8.374846 1 C py
74 6.102761 3 C py 217 5.792959 9 H s
44 5.619056 2 C px 72 5.453659 3 C s
43 -5.207954 2 C s 45 5.159189 2 C py
Vector 85 Occ=0.000000D+00 E= 2.224609D-01
MO Center= -1.2D+00, 8.0D-02, 2.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.573975 7 C s 73 7.940394 3 C px
101 -7.893292 4 C s 14 -7.315490 1 C s
547 6.918851 23 H s 72 -5.791931 3 C s
15 -5.769830 1 C px 16 -5.087692 1 C py
103 -4.486981 4 C py 286 -4.448413 13 N s
Vector 86 Occ=0.000000D+00 E= 2.287114D-01
MO Center= 1.0D+00, -7.1D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.780705 5 C px 237 -7.191727 11 H s
133 4.988649 5 C pz 103 4.131988 4 C py
132 -4.058279 5 C py 73 3.802946 3 C px
75 3.539116 3 C pz 104 -3.185914 4 C pz
207 -3.048911 8 H s 162 -3.021263 6 C pz
Vector 87 Occ=0.000000D+00 E= 2.371468D-01
MO Center= -7.1D-02, 1.0D+00, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.058998 7 C s 16 11.434150 1 C py
14 11.221578 1 C s 101 10.504248 4 C s
74 8.838960 3 C py 227 -7.850742 10 H s
190 7.506551 7 C py 72 7.030331 3 C s
191 -6.583073 7 C pz 15 6.074609 1 C px
Vector 88 Occ=0.000000D+00 E= 2.382973D-01
MO Center= -8.2D-01, -1.5D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -5.339156 3 C pz 547 5.185765 23 H s
257 5.176686 12 N s 402 3.796173 17 O s
287 -3.385924 13 N px 191 3.292144 7 C pz
73 3.287225 3 C px 518 -3.103284 21 O s
160 3.073071 6 C px 17 -2.921973 1 C pz
Vector 89 Occ=0.000000D+00 E= 2.436572D-01
MO Center= 5.8D-01, 3.7D-02, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.629318 7 C s 315 -7.187610 14 N s
16 -6.741670 1 C py 75 6.669141 3 C pz
489 6.395947 20 O s 74 -4.494252 3 C py
237 4.305279 11 H s 14 -4.234524 1 C s
46 -4.175503 2 C pz 104 -4.150274 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.468536D-01
MO Center= 2.6D-02, -2.1D-01, -1.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.916867 7 C s 286 9.617086 13 N s
74 7.640558 3 C py 103 5.956900 4 C py
16 5.617657 1 C py 101 5.175996 4 C s
402 -5.011437 17 O s 344 5.000287 15 O s
547 4.933462 23 H s 162 4.476582 6 C pz
Vector 91 Occ=0.000000D+00 E= 2.488988D-01
MO Center= -8.7D-02, -4.3D-01, -1.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.019372 7 C s 45 -13.825388 2 C py
286 -10.038510 13 N s 315 8.827039 14 N s
14 -7.766790 1 C s 103 -7.248510 4 C py
101 -6.726492 4 C s 75 -6.692205 3 C pz
431 6.404406 18 O s 190 -5.817735 7 C py
Vector 92 Occ=0.000000D+00 E= 2.527138D-01
MO Center= 1.5D-01, 1.3D-01, -5.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.915550 7 C s 16 14.829440 1 C py
101 11.796019 4 C s 14 11.471365 1 C s
45 9.533816 2 C py 72 7.281715 3 C s
102 -7.066564 4 C px 190 6.550740 7 C py
44 5.885002 2 C px 189 5.781248 7 C px
Vector 93 Occ=0.000000D+00 E= 2.576546D-01
MO Center= 4.9D-01, 8.1D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.256903 7 C s 16 -13.368234 1 C py
315 -12.054275 14 N s 74 -7.580697 3 C py
43 7.491315 2 C s 161 7.455073 6 C py
227 -6.733995 10 H s 44 -6.552250 2 C px
160 6.422600 6 C px 101 -6.080162 4 C s
Vector 94 Occ=0.000000D+00 E= 2.657760D-01
MO Center= 1.7D-01, -5.8D-02, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 -8.174479 16 O s 257 7.516887 12 N s
286 -7.159164 13 N s 103 -7.071807 4 C py
259 6.615036 12 N py 45 -6.221294 2 C py
16 5.942375 1 C py 74 5.778338 3 C py
161 -5.466352 6 C py 133 -4.723813 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.734907D-01
MO Center= 8.8D-02, 1.1D+00, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.202876 14 N s 257 6.519207 12 N s
373 -6.193040 16 O s 73 -5.682046 3 C px
259 4.606215 12 N py 286 4.199172 13 N s
431 -4.034534 18 O s 217 3.863314 9 H s
287 -3.740761 13 N px 160 -3.736101 6 C px
Vector 96 Occ=0.000000D+00 E= 2.778792D-01
MO Center= 6.5D-01, 6.0D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.354985 12 N s 315 13.136525 14 N s
286 8.185695 13 N s 188 -7.808415 7 C s
160 -7.548569 6 C px 402 -7.064020 17 O s
131 6.374772 5 C px 103 6.360138 4 C py
287 6.068051 13 N px 489 -5.998399 20 O s
Vector 97 Occ=0.000000D+00 E= 2.822756D-01
MO Center= 4.1D-01, 5.7D-01, -4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.959958 7 C s 315 11.446724 14 N s
16 9.650974 1 C py 460 -8.898578 19 O s
317 7.915323 14 N py 44 7.889716 2 C px
45 7.548433 2 C py 43 -7.401356 2 C s
287 -6.439321 13 N px 73 -6.269377 3 C px
Vector 98 Occ=0.000000D+00 E= 2.881716D-01
MO Center= -2.4D-01, -1.6D-01, -9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -7.216236 1 C py 74 -6.871504 3 C py
15 -6.467026 1 C px 160 6.114352 6 C px
44 5.736496 2 C px 188 5.466476 7 C s
75 4.873797 3 C pz 315 -4.441512 14 N s
45 4.433382 2 C py 102 4.395870 4 C px
Vector 99 Occ=0.000000D+00 E= 2.896819D-01
MO Center= -1.8D-01, 6.5D-01, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.673610 7 C s 161 -8.795762 6 C py
15 -8.325518 1 C px 257 -6.830577 12 N s
45 -6.496215 2 C py 160 6.026120 6 C px
103 -5.998333 4 C py 14 -5.368022 1 C s
132 5.201426 5 C py 74 5.193056 3 C py
Vector 100 Occ=0.000000D+00 E= 2.978722D-01
MO Center= 1.8D-01, 1.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 11.071719 1 C pz 257 10.765019 12 N s
286 10.317894 13 N s 16 10.012338 1 C py
104 -8.546222 4 C pz 188 -8.445991 7 C s
162 -7.949530 6 C pz 44 7.731518 2 C px
103 7.328614 4 C py 133 7.138525 5 C pz
Vector 101 Occ=0.000000D+00 E= 2.997142D-01
MO Center= 1.8D-01, 8.7D-01, 5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.650508 7 C s 315 -17.744937 14 N s
16 -16.479731 1 C py 160 14.904483 6 C px
14 -10.644231 1 C s 161 10.514725 6 C py
101 -10.478905 4 C s 74 -10.200841 3 C py
43 10.184690 2 C s 102 9.155462 4 C px
Vector 102 Occ=0.000000D+00 E= 3.013319D-01
MO Center= 2.4D-01, -2.1D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -8.593535 2 C py 17 -8.017751 1 C pz
46 7.552872 2 C pz 44 6.391744 2 C px
257 6.321301 12 N s 160 6.053460 6 C px
315 -5.942606 14 N s 489 5.766109 20 O s
161 -5.339934 6 C py 188 5.174738 7 C s
Vector 103 Occ=0.000000D+00 E= 3.099475D-01
MO Center= -4.7D-01, 6.7D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.013265 7 C s 44 -33.040101 2 C px
257 -31.400259 12 N s 16 -18.067011 1 C py
14 -16.159669 1 C s 160 -15.546981 6 C px
286 13.891351 13 N s 101 -12.182908 4 C s
74 -11.492804 3 C py 15 11.241678 1 C px
Vector 104 Occ=0.000000D+00 E= 3.142581D-01
MO Center= 4.3D-01, -7.9D-02, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -15.974023 4 C py 286 -15.724171 13 N s
315 15.224978 14 N s 160 -13.755102 6 C px
161 -10.042019 6 C py 460 -8.235819 19 O s
131 6.864197 5 C px 317 6.737928 14 N py
132 5.882256 5 C py 162 -4.952031 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.163329D-01
MO Center= 1.5D-01, 3.5D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 45.571495 7 C s 45 -21.188390 2 C py
14 -20.494526 1 C s 101 -19.607738 4 C s
16 -17.509775 1 C py 190 -12.409125 7 C py
257 12.378636 12 N s 72 -11.469908 3 C s
130 -9.259927 5 C s 102 7.941790 4 C px
Vector 106 Occ=0.000000D+00 E= 3.224247D-01
MO Center= 3.7D-01, 4.3D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.877813 7 C s 317 12.099237 14 N py
161 -12.052644 6 C py 15 -10.793781 1 C px
460 -9.907631 19 O s 132 9.457525 5 C py
287 9.447429 13 N px 131 9.210705 5 C px
45 -8.616653 2 C py 101 -8.548544 4 C s
Vector 107 Occ=0.000000D+00 E= 3.316475D-01
MO Center= -1.1D-02, -2.4D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.767875 7 C s 16 -13.493907 1 C py
287 -9.960675 13 N px 102 9.483083 4 C px
132 -8.936103 5 C py 14 -7.338150 1 C s
431 -7.188269 18 O s 161 7.023139 6 C py
101 -6.907396 4 C s 402 6.519251 17 O s
Vector 108 Occ=0.000000D+00 E= 3.345089D-01
MO Center= -2.6D-01, -4.3D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.175370 14 N s 160 5.445240 6 C px
286 4.434532 13 N s 188 3.822574 7 C s
73 3.654156 3 C px 227 2.978962 10 H s
547 2.906689 23 H s 259 -2.712341 12 N py
75 -2.681255 3 C pz 460 2.661463 19 O s
Vector 109 Occ=0.000000D+00 E= 3.389480D-01
MO Center= 2.9D-01, -8.8D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 38.570963 7 C s 16 -21.772068 1 C py
101 -17.007225 4 C s 14 -15.330512 1 C s
286 -14.829679 13 N s 103 -14.345952 4 C py
45 -14.026566 2 C py 315 10.695102 14 N s
72 -9.991921 3 C s 190 -9.523292 7 C py
Vector 110 Occ=0.000000D+00 E= 3.409207D-01
MO Center= -1.2D-02, 3.5D-02, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.793903 7 C s 286 -11.293407 13 N s
16 -9.653078 1 C py 45 -8.359205 2 C py
315 -7.963855 14 N s 103 -7.433100 4 C py
259 6.768351 12 N py 43 6.586787 2 C s
17 6.105302 1 C pz 44 -5.429891 2 C px
Vector 111 Occ=0.000000D+00 E= 3.453805D-01
MO Center= -2.8D-01, -1.8D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.946244 12 N s 188 -12.834617 7 C s
16 11.195917 1 C py 44 7.728122 2 C px
43 -7.130475 2 C s 161 -6.288064 6 C py
315 5.908441 14 N s 74 5.806348 3 C py
101 4.179920 4 C s 46 3.616187 2 C pz
Vector 112 Occ=0.000000D+00 E= 3.471267D-01
MO Center= 7.6D-02, -5.0D-02, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.423903 7 C s 15 -8.340446 1 C px
103 -7.927617 4 C py 45 -6.944548 2 C py
46 6.166708 2 C pz 44 5.971425 2 C px
286 -5.516308 13 N s 101 -4.825698 4 C s
190 -4.634669 7 C py 227 4.563147 10 H s
Vector 113 Occ=0.000000D+00 E= 3.555944D-01
MO Center= 6.3D-02, 3.3D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.076170 6 C px 286 6.488774 13 N s
15 -6.356926 1 C px 161 5.494328 6 C py
257 -4.832637 12 N s 315 -4.662894 14 N s
44 3.629912 2 C px 162 3.595044 6 C pz
103 3.375798 4 C py 17 -3.359586 1 C pz
Vector 114 Occ=0.000000D+00 E= 3.640746D-01
MO Center= 1.2D-01, -1.5D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.161761 1 C py 188 7.227433 7 C s
17 6.792936 1 C pz 162 -6.285262 6 C pz
101 -5.444230 4 C s 75 5.023577 3 C pz
44 4.922473 2 C px 46 -4.737160 2 C pz
73 -4.176400 3 C px 15 -4.099225 1 C px
Vector 115 Occ=0.000000D+00 E= 3.684712D-01
MO Center= 1.2D-01, 2.0D-01, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.437733 7 C s 16 -7.166064 1 C py
257 -5.997370 12 N s 45 -5.914297 2 C py
103 -4.536643 4 C py 43 4.360496 2 C s
14 -4.280127 1 C s 402 3.823663 17 O s
287 -3.725773 13 N px 101 -3.681561 4 C s
Vector 116 Occ=0.000000D+00 E= 3.750661D-01
MO Center= -4.8D-01, 6.6D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.287933 7 C s 16 13.783314 1 C py
14 9.473243 1 C s 101 9.283272 4 C s
44 7.897917 2 C px 43 -6.289865 2 C s
74 6.073550 3 C py 317 5.636000 14 N py
72 5.056044 3 C s 489 4.924187 20 O s
Vector 117 Occ=0.000000D+00 E= 3.784451D-01
MO Center= -2.5D-01, -6.0D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.134068 7 C s 101 -15.185178 4 C s
14 -14.557223 1 C s 16 -13.839868 1 C py
286 10.471724 13 N s 72 -10.346904 3 C s
45 -9.914507 2 C py 257 9.688386 12 N s
102 8.253232 4 C px 130 -7.501575 5 C s
Vector 118 Occ=0.000000D+00 E= 3.818598D-01
MO Center= 9.9D-01, 1.3D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.837493 7 C s 14 -10.035224 1 C s
101 -8.095076 4 C s 16 -7.987909 1 C py
17 6.885170 1 C pz 45 -6.626585 2 C py
15 -6.602201 1 C px 315 6.500468 14 N s
46 -6.402871 2 C pz 190 -5.763341 7 C py
Vector 119 Occ=0.000000D+00 E= 3.913039D-01
MO Center= 1.6D-01, -3.1D-01, 7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.165534 7 C s 132 -12.184082 5 C py
103 11.336735 4 C py 45 8.902896 2 C py
161 8.688362 6 C py 160 7.580509 6 C px
101 7.547156 4 C s 44 6.525142 2 C px
14 6.245838 1 C s 46 6.081280 2 C pz
Vector 120 Occ=0.000000D+00 E= 3.962590D-01
MO Center= 1.5D-01, -9.7D-02, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 9.564909 3 C py 16 8.192122 1 C py
259 7.364590 12 N py 188 -7.163363 7 C s
160 -7.043977 6 C px 15 7.037032 1 C px
131 6.473635 5 C px 72 6.400160 3 C s
101 5.628387 4 C s 102 -5.561709 4 C px
Vector 121 Occ=0.000000D+00 E= 3.993597D-01
MO Center= -4.9D-01, -3.2D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.411734 12 N s 103 -8.190358 4 C py
132 7.162668 5 C py 161 -6.602717 6 C py
73 -5.529105 3 C px 74 5.510254 3 C py
160 -4.905279 6 C px 46 3.522298 2 C pz
547 -3.455791 23 H s 17 -3.222248 1 C pz
Vector 122 Occ=0.000000D+00 E= 4.087213D-01
MO Center= -2.4D-01, 7.5D-02, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.908163 7 C s 45 -13.133581 2 C py
14 -11.078027 1 C s 101 -9.946459 4 C s
103 -7.012328 4 C py 130 -6.584834 5 C s
315 6.357896 14 N s 72 -6.235115 3 C s
132 5.904790 5 C py 161 -5.891255 6 C py
Vector 123 Occ=0.000000D+00 E= 4.120077D-01
MO Center= -7.5D-01, -4.9D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -8.360787 2 C pz 315 -6.349310 14 N s
75 6.200443 3 C pz 286 -5.734459 13 N s
317 5.250602 14 N py 260 5.103609 12 N pz
489 4.908978 20 O s 73 -4.396919 3 C px
72 4.334955 3 C s 160 4.200412 6 C px
Vector 124 Occ=0.000000D+00 E= 4.183452D-01
MO Center= -1.2D-01, 2.2D-01, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.928612 1 C px 257 8.233503 12 N s
317 8.126358 14 N py 160 -7.593907 6 C px
188 -7.345039 7 C s 161 -7.025730 6 C py
132 6.567795 5 C py 373 -6.024580 16 O s
258 5.788500 12 N px 43 -5.409573 2 C s
Vector 125 Occ=0.000000D+00 E= 4.189506D-01
MO Center= 6.2D-01, -4.9D-01, 7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.954707 7 C s 16 -10.738150 1 C py
14 -9.996606 1 C s 101 -8.308948 4 C s
15 -7.068969 1 C px 257 -6.416718 12 N s
131 -6.104487 5 C px 237 5.355403 11 H s
190 -4.546571 7 C py 72 -4.434631 3 C s
Vector 126 Occ=0.000000D+00 E= 4.235872D-01
MO Center= -2.3D-01, -2.4D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.196011 7 C s 287 12.350017 13 N px
16 11.052923 1 C py 102 -10.027052 4 C px
14 8.643849 1 C s 431 7.964975 18 O s
101 7.020637 4 C s 402 -6.560786 17 O s
72 6.519917 3 C s 45 5.331505 2 C py
Vector 127 Occ=0.000000D+00 E= 4.283843D-01
MO Center= 2.3D-01, 1.8D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.315076 1 C pz 46 -6.920494 2 C pz
257 -6.705597 12 N s 259 6.005848 12 N py
74 5.832847 3 C py 132 -5.575810 5 C py
160 5.356401 6 C px 161 5.228935 6 C py
16 -4.811940 1 C py 227 -4.489325 10 H s
Vector 128 Occ=0.000000D+00 E= 4.322323D-01
MO Center= -4.2D-01, -1.2D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.401500 7 C s 45 -7.126536 2 C py
257 -6.454667 12 N s 103 -5.432338 4 C py
184 5.316934 7 C s 104 -5.249832 4 C pz
15 -5.225787 1 C px 43 5.204936 2 C s
160 4.821838 6 C px 289 4.098115 13 N pz
Vector 129 Occ=0.000000D+00 E= 4.346171D-01
MO Center= -2.0D-01, 3.8D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.961396 7 C s 45 -8.935910 2 C py
104 8.929893 4 C pz 257 8.646989 12 N s
14 -6.131850 1 C s 75 -6.061350 3 C pz
101 -5.504862 4 C s 133 -4.711779 5 C pz
258 4.588555 12 N px 15 4.498872 1 C px
Vector 130 Occ=0.000000D+00 E= 4.410077D-01
MO Center= 2.0D-01, 6.8D-02, -1.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.845688 7 C s 16 14.171654 1 C py
44 13.490496 2 C px 160 12.770006 6 C px
15 -12.738930 1 C px 316 -8.896801 14 N px
286 -7.344628 13 N s 101 7.012080 4 C s
131 -6.591533 5 C px 315 6.178791 14 N s
Vector 131 Occ=0.000000D+00 E= 4.424824D-01
MO Center= 5.8D-01, 5.1D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.249925 7 C s 16 -18.903092 1 C py
101 -11.852286 4 C s 15 -9.997805 1 C px
14 -9.608230 1 C s 43 9.535768 2 C s
160 7.653532 6 C px 45 -7.575711 2 C py
162 -7.184207 6 C pz 17 6.426606 1 C pz
Vector 132 Occ=0.000000D+00 E= 4.455686D-01
MO Center= -2.4D-01, -1.2D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.623445 1 C py 161 -8.870327 6 C py
317 6.869704 14 N py 287 6.276887 13 N px
102 -5.618918 4 C px 74 -5.583556 3 C py
188 5.010508 7 C s 547 -4.648136 23 H s
160 -4.553485 6 C px 460 -4.386678 19 O s
Vector 133 Occ=0.000000D+00 E= 4.478712D-01
MO Center= 3.4D-01, -2.3D-01, 4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.029853 7 C s 16 18.934002 1 C py
131 -15.733003 5 C px 101 13.989751 4 C s
73 -12.331148 3 C px 44 12.190183 2 C px
14 11.018562 1 C s 287 -8.117491 13 N px
43 -7.887946 2 C s 74 7.168231 3 C py
Vector 134 Occ=0.000000D+00 E= 4.571164D-01
MO Center= -6.1D-01, 7.0D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.670364 14 N py 15 9.094728 1 C px
103 8.829980 4 C py 132 -8.484602 5 C py
344 7.443728 15 O s 161 7.274661 6 C py
74 -6.310946 3 C py 460 5.877141 19 O s
258 5.588680 12 N px 489 -5.576553 20 O s
Vector 135 Occ=0.000000D+00 E= 4.592717D-01
MO Center= -1.5D-01, 2.8D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.552703 7 C s 16 -15.330283 1 C py
101 -12.121702 4 C s 14 -10.737829 1 C s
72 -8.711958 3 C s 286 6.936679 13 N s
74 -6.241142 3 C py 104 5.996538 4 C pz
190 -5.939320 7 C py 39 5.774884 2 C s
Vector 136 Occ=0.000000D+00 E= 4.638502D-01
MO Center= -5.1D-01, -9.6D-01, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.336240 1 C px 44 7.638227 2 C px
160 7.560893 6 C px 73 -7.064857 3 C px
103 6.786114 4 C py 288 -6.456539 13 N py
258 -5.514550 12 N px 188 -5.262421 7 C s
74 -4.996061 3 C py 547 -4.270989 23 H s
Vector 137 Occ=0.000000D+00 E= 4.679936D-01
MO Center= 5.5D-01, 1.4D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.925383 7 C s 132 10.397930 5 C py
160 -9.542384 6 C px 14 9.186792 1 C s
16 7.984630 1 C py 102 -7.641232 4 C px
316 7.469739 14 N px 101 6.961170 4 C s
103 -6.876144 4 C py 45 6.873097 2 C py
Vector 138 Occ=0.000000D+00 E= 4.694047D-01
MO Center= -4.7D-01, 5.3D-01, 4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -16.241818 2 C py 188 11.743287 7 C s
46 8.787687 2 C pz 17 -8.586847 1 C pz
162 7.921492 6 C pz 103 -7.124143 4 C py
191 6.873150 7 C pz 257 6.741750 12 N s
74 6.495332 3 C py 260 -6.137341 12 N pz
Vector 139 Occ=0.000000D+00 E= 4.711512D-01
MO Center= -3.1D-01, -2.0D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.526917 7 C s 16 -13.942241 1 C py
75 8.677044 3 C pz 101 -7.977819 4 C s
161 7.302611 6 C py 132 -7.290149 5 C py
17 6.488795 1 C pz 74 -6.418620 3 C py
316 5.918862 14 N px 46 -5.527521 2 C pz
Vector 140 Occ=0.000000D+00 E= 4.797342D-01
MO Center= 6.3D-01, 6.3D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.444987 7 C s 317 -13.502242 14 N py
161 13.460317 6 C py 132 -12.393555 5 C py
103 9.902820 4 C py 489 -8.062906 20 O s
257 6.460682 12 N s 14 6.211838 1 C s
344 -5.052456 15 O s 45 4.708853 2 C py
Vector 141 Occ=0.000000D+00 E= 4.874527D-01
MO Center= -3.1D-01, -5.1D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.862440 2 C px 103 8.898564 4 C py
15 8.229940 1 C px 74 -8.074827 3 C py
161 7.536680 6 C py 317 -7.256875 14 N py
132 -6.504758 5 C py 258 5.869395 12 N px
155 -5.594306 6 C s 73 5.545343 3 C px
Vector 142 Occ=0.000000D+00 E= 4.919068D-01
MO Center= -4.8D-01, -1.2D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -12.946821 4 C py 15 9.330003 1 C px
131 8.573233 5 C px 160 -8.456726 6 C px
288 8.380992 13 N py 132 7.281499 5 C py
45 -6.747340 2 C py 97 -6.581340 4 C s
74 6.564499 3 C py 102 -6.487674 4 C px
Vector 143 Occ=0.000000D+00 E= 4.965186D-01
MO Center= 4.3D-01, 3.3D-01, 9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.531826 7 C s 45 10.015459 2 C py
315 9.751147 14 N s 16 9.260437 1 C py
316 8.187924 14 N px 489 -7.950034 20 O s
103 7.895474 4 C py 15 7.480895 1 C px
101 7.295876 4 C s 160 -6.413451 6 C px
Vector 144 Occ=0.000000D+00 E= 4.986465D-01
MO Center= -3.8D-01, -1.4D+00, -6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -8.833679 3 C py 259 -6.956844 12 N py
45 6.080101 2 C py 344 -5.280622 15 O s
73 4.525052 3 C px 97 -4.177238 4 C s
75 -4.011363 3 C pz 68 3.947592 3 C s
286 -3.772648 13 N s 289 -3.685762 13 N pz
Vector 145 Occ=0.000000D+00 E= 5.060210D-01
MO Center= -4.7D-01, 4.9D-02, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -13.473139 13 N px 44 12.397735 2 C px
15 -11.711478 1 C px 102 10.896418 4 C px
160 8.430829 6 C px 402 8.380179 17 O s
188 8.095079 7 C s 258 -7.764454 12 N px
73 -7.498396 3 C px 74 7.347217 3 C py
center of mass
--------------
x = 0.01869995 y = -0.05009738 z = 0.10115277
moments of inertia (a.u.)
------------------
3780.019123175098 -135.758781947164 -548.684380285521
-135.758781947164 3568.312973577006 214.005341449014
-548.684380285521 214.005341449014 6575.377884954868
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.054181 -0.893467 -0.893467 1.732752
1 0 1 0 0.985329 0.462722 0.462722 0.059884
1 0 0 1 -0.492707 -5.173899 -5.173899 9.855092
2 2 0 0 -106.579643 -860.249210 -860.249210 1613.918776
2 1 1 0 -1.068117 -37.262480 -37.262480 73.456844
2 1 0 1 -4.127638 -143.479211 -143.479211 282.830783
2 0 2 0 -102.303456 -930.032045 -930.032045 1757.760634
2 0 1 1 -1.095279 56.695748 56.695748 -114.486775
2 0 0 2 -73.963691 -141.086517 -141.086517 208.209342
Line search:
step= 1.00 grad=-7.2D-04 hess= 1.4D-04 energy= -960.255444 mode=downhill
new step= 2.58 predicted energy= -960.255793
--------
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 C 6.0000 0.18780638 1.34353851 -0.05969536
2 C 6.0000 -1.02013450 0.66271199 -0.18670279
3 C 6.0000 -1.13312431 -0.80982662 -0.41137031
4 C 6.0000 0.02530842 -1.47912633 0.22469446
5 C 6.0000 1.20170285 -0.84155571 0.42892273
6 C 6.0000 1.33048061 0.54518685 0.19937682
7 C 6.0000 0.27602154 2.81877573 -0.32663486
8 H 1.0000 1.14444788 3.01823872 -0.94915194
9 H 1.0000 0.39138449 3.39470836 0.59068020
10 H 1.0000 -0.62453443 3.16614011 -0.82610327
11 H 1.0000 2.05394289 -1.38622413 0.80245210
12 N 7.0000 -2.26114512 1.34633111 -0.16976614
13 N 7.0000 -0.10145060 -2.85493347 0.59879553
14 N 7.0000 2.63563188 1.09148452 0.39440457
15 O 8.0000 -3.23366655 0.78833041 -0.69698445
16 O 8.0000 -2.33905521 2.44082060 0.38133611
17 O 8.0000 0.91050411 -3.48579589 0.89633678
18 O 8.0000 -1.23080565 -3.33737755 0.62148394
19 O 8.0000 2.79960738 2.31129613 0.43279729
20 O 8.0000 3.57821973 0.31470498 0.53378851
21 O 8.0000 -1.12679567 -1.15841800 -1.82077460
22 H 1.0000 -1.54123925 -0.41812278 -2.27123198
23 H 1.0000 -2.06541455 -1.18501122 0.00780345
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1271.2279727561
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.5365248637 0.1825781464 9.6638680948
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.66876E-07
Largest S eigenvalue : 7.62542E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.67D-07 1.02D-06 1.09D-06 1.67D-06 3.22D-06 7.63D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 70367.5
Time prior to 1st pass: 70367.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685079
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2482455921 -2.23D+03 8.74D-04 4.79D-02 70731.0
d= 0,ls=0.0,diis 2 -960.2556174586 -7.37D-03 1.16D-04 1.02D-03 71092.3
d= 0,ls=0.0,diis 3 -960.2555487850 6.87D-05 7.38D-05 2.29D-03 71455.4
d= 0,ls=0.0,diis 4 -960.2557595007 -2.11D-04 2.31D-05 2.77D-04 71816.7
d= 0,ls=0.0,diis 5 -960.2557831390 -2.36D-05 1.11D-05 3.65D-05 72179.6
d= 0,ls=0.0,diis 6 -960.2557869971 -3.86D-06 3.74D-06 3.42D-06 72542.3
d= 0,ls=0.0,diis 7 -960.2557873620 -3.65D-07 1.34D-06 4.62D-07 72903.5
Total DFT energy = -960.255787361954
One electron energy = -3856.682525692427
Coulomb energy = 1745.397621723013
Exchange-Corr. energy = -120.198856148602
Nuclear repulsion energy = 1271.227972756062
Numeric. integr. density = 125.999949241701
Total iterative time = 2536.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011909D+01
MO Center= 2.8D-01, 2.8D+00, -3.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565133 7 C s 176 0.454902 7 C s
Vector 18 Occ=2.000000D+00 E=-1.143590D+00
MO Center= -1.4D-01, -3.1D+00, 6.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.391486 13 N s 423 0.264704 18 O s
394 0.259493 17 O s
Vector 19 Occ=2.000000D+00 E=-1.142134D+00
MO Center= 2.3D+00, 1.2D+00, 3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.367985 14 N s 481 0.247693 20 O s
452 0.245940 19 O s
Vector 20 Occ=2.000000D+00 E=-1.141890D+00
MO Center= -1.9D+00, 1.4D+00, -8.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.367979 12 N s 365 0.253989 16 O s
336 0.239699 15 O s
Vector 21 Occ=2.000000D+00 E=-9.635498D-01
MO Center= -3.0D-01, -2.8D+00, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.343829 17 O s 423 0.337512 18 O s
398 -0.241463 17 O s 427 0.236033 18 O s
279 -0.199261 13 N px
Vector 22 Occ=2.000000D+00 E=-9.616790D-01
MO Center= -2.4D+00, 1.1D+00, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.340034 15 O s 365 -0.334840 16 O s
340 0.235262 15 O s 369 -0.232139 16 O s
251 -0.151852 12 N py
Vector 23 Occ=2.000000D+00 E=-9.578715D-01
MO Center= 3.0D+00, 1.2D+00, 4.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.357326 19 O s 481 -0.352965 20 O s
456 0.259811 19 O s 485 -0.253206 20 O s
309 0.195350 14 N py
Vector 24 Occ=2.000000D+00 E=-9.408792D-01
MO Center= -1.2D+00, -8.9D-01, -1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.483732 21 O s 514 -0.325881 21 O s
64 -0.170128 3 C s 506 0.164127 21 O s
Vector 25 Occ=2.000000D+00 E=-8.112808D-01
MO Center= 3.1D-01, 1.9D-01, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.239828 6 C s 6 0.216371 1 C s
35 0.188036 2 C s 122 0.184878 5 C s
93 0.178776 4 C s
Vector 26 Occ=2.000000D+00 E=-7.496885D-01
MO Center= -3.1D-01, -4.9D-01, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.273480 4 C s 35 -0.195132 2 C s
6 -0.173723 1 C s 122 0.161287 5 C s
Vector 27 Occ=2.000000D+00 E=-7.377024D-01
MO Center= 3.9D-01, 3.4D-01, 8.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.253085 6 C s 35 -0.192526 2 C s
315 -0.151477 14 N s
Vector 28 Occ=2.000000D+00 E=-6.693664D-01
MO Center= 9.6D-02, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.299728 7 C s 6 0.215584 1 C s
Vector 29 Occ=2.000000D+00 E=-6.331947D-01
MO Center= 3.8D-01, -5.1D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.206431 13 N s 307 -0.173924 14 N s
122 0.169700 5 C s
Vector 30 Occ=2.000000D+00 E=-6.111854D-01
MO Center= -2.9D-01, -4.1D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318665 3 C s 122 0.263821 5 C s
Vector 31 Occ=2.000000D+00 E=-5.751402D-01
MO Center= 1.1D-01, 8.7D-01, -8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.276325 7 C s 6 -0.218256 1 C s
278 -0.151649 13 N s
Vector 32 Occ=2.000000D+00 E=-4.987535D-01
MO Center= 2.4D-01, 9.1D-01, 4.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.216986 14 N s 249 0.194539 12 N s
485 0.177740 20 O s 481 0.175549 20 O s
151 0.171450 6 C s 340 -0.170059 15 O s
336 -0.163493 15 O s 456 0.159183 19 O s
452 0.152822 19 O s
Vector 33 Occ=2.000000D+00 E=-4.895168D-01
MO Center= -3.1D-01, -2.3D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.184601 13 N s 369 -0.175823 16 O s
93 0.166155 4 C s 365 -0.165228 16 O s
249 0.163999 12 N s 398 0.154597 17 O s
Vector 34 Occ=2.000000D+00 E=-4.681047D-01
MO Center= 1.7D-01, -1.3D+00, 4.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.181989 18 O s 398 0.175190 17 O s
394 0.169315 17 O s 423 0.167025 18 O s
280 0.165132 13 N py 278 -0.160021 13 N s
Vector 35 Occ=2.000000D+00 E=-4.530833D-01
MO Center= -7.6D-01, -4.6D-02, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.191838 7 C s
Vector 36 Occ=2.000000D+00 E=-4.391702D-01
MO Center= 1.7D+00, 8.1D-01, 2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.278819 14 N pz 188 0.276774 7 C s
16 -0.192374 1 C py 306 -0.177324 14 N pz
314 -0.170541 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.372914D-01
MO Center= -8.0D-01, -5.4D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.196830 13 N pz 252 0.154993 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.288017D-01
MO Center= 7.7D-01, 4.1D-01, 3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.157274 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.252748D-01
MO Center= -4.1D-01, -5.0D-01, 1.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.175025 7 C s 281 0.167212 13 N pz
340 0.163550 15 O s
Vector 40 Occ=2.000000D+00 E=-4.251401D-01
MO Center= -1.8D-01, 8.7D-02, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.122156 2 C px 252 0.122108 12 N pz
257 0.121629 12 N s 160 0.121210 6 C px
35 0.120023 2 C s 250 -0.116060 12 N px
308 -0.114360 14 N px 15 -0.110316 1 C px
Vector 41 Occ=2.000000D+00 E=-4.210471D-01
MO Center= -1.6D-01, -1.3D+00, 1.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.155685 4 C s
Vector 42 Occ=2.000000D+00 E=-4.086047D-01
MO Center= 1.1D+00, -7.3D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 -0.154758 18 O s 279 -0.153264 13 N px
Vector 43 Occ=2.000000D+00 E=-4.023940D-01
MO Center= -1.3D+00, 5.9D-01, -2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.188708 12 N py 369 0.170670 16 O s
Vector 44 Occ=2.000000D+00 E=-3.821231D-01
MO Center= 6.6D-01, 3.5D-01, 9.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.143683 5 C py 188 0.142505 7 C s
Vector 45 Occ=2.000000D+00 E=-3.679556D-01
MO Center= -7.2D-01, -2.1D-01, -4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161325 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.343223D-01
MO Center= 3.2D-01, 2.4D+00, -6.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.229559 7 C pz 215 -0.212862 9 H s
179 -0.157995 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.198928D-01
MO Center= 1.4D-02, 1.1D-01, -2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.166247 5 C px 94 -0.158176 4 C px
Vector 48 Occ=2.000000D+00 E=-3.130227D-01
MO Center= -8.3D-02, 8.9D-01, -6.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.177464 1 C py 512 -0.175616 21 O py
188 -0.156634 7 C s
Vector 49 Occ=2.000000D+00 E=-2.921153D-01
MO Center= 2.7D-01, 1.3D+00, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.182225 7 C px 225 -0.176705 10 H s
Vector 50 Occ=2.000000D+00 E=-2.668134D-01
MO Center= -6.9D-01, -2.9D-01, -7.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.214031 21 O py 516 0.178555 21 O py
514 -0.176596 21 O s
Vector 51 Occ=2.000000D+00 E=-2.507587D-01
MO Center= 6.0D-01, 1.4D-01, 5.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.194936 6 C pz 125 -0.185596 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.205020D-01
MO Center= 1.9D-01, -1.1D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.171907 19 O px 366 0.168580 16 O px
425 0.164495 18 O py 457 -0.160183 19 O px
370 0.156971 16 O px
Vector 53 Occ=2.000000D+00 E=-2.116220D-01
MO Center= -1.1D+00, 2.1D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.222792 2 C px 368 -0.209041 16 O pz
339 0.198663 15 O pz 372 -0.193150 16 O pz
343 0.185459 15 O pz 257 0.173528 12 N s
396 -0.154738 17 O py 160 0.151077 6 C px
Vector 54 Occ=2.000000D+00 E=-2.105448D-01
MO Center= -7.5D-01, -1.7D+00, 2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.206420 17 O pz 425 0.204057 18 O py
401 -0.187552 17 O pz 429 0.186196 18 O py
286 -0.173702 13 N s 103 -0.161870 4 C py
Vector 55 Occ=2.000000D+00 E=-2.095293D-01
MO Center= -8.7D-01, -1.9D+00, 4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.259629 18 O pz 430 0.235361 18 O pz
188 -0.227177 7 C s 397 -0.215573 17 O pz
401 -0.198124 17 O pz 422 0.174620 18 O pz
257 -0.152712 12 N s
Vector 56 Occ=2.000000D+00 E=-2.079100D-01
MO Center= 2.2D+00, 1.2D+00, 3.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.276564 20 O pz 188 0.257157 7 C s
488 -0.252295 20 O pz 455 0.236053 19 O pz
459 0.217277 19 O pz 315 -0.205152 14 N s
480 -0.186085 20 O pz 451 0.158383 19 O pz
Vector 57 Occ=2.000000D+00 E=-2.041786D-01
MO Center= 8.8D-01, 1.2D+00, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.182734 19 O pz 482 -0.173124 20 O px
459 -0.167940 19 O pz 484 0.158922 20 O pz
486 -0.155456 20 O px
Vector 58 Occ=2.000000D+00 E=-1.947431D-01
MO Center= -9.0D-01, -1.4D+00, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.197331 18 O py 429 -0.189587 18 O py
395 0.162109 17 O px 366 0.159429 16 O px
370 0.151985 16 O px
Vector 59 Occ=2.000000D+00 E=-1.903282D-01
MO Center= -1.3D+00, 2.0D-01, 1.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.250652 16 O px 370 -0.240619 16 O px
338 -0.208918 15 O py 342 -0.187530 15 O py
362 -0.170182 16 O px 396 0.151068 17 O py
Vector 60 Occ=2.000000D+00 E=-1.843609D-01
MO Center= -1.2D-01, -4.8D-01, -3.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.230011 21 O px 515 0.217877 21 O px
453 -0.175364 19 O px 457 -0.172081 19 O px
507 0.155682 21 O px
Vector 61 Occ=2.000000D+00 E=-1.815074D-01
MO Center= 1.6D+00, 5.7D-01, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.250095 19 O px 457 -0.244266 19 O px
483 0.228218 20 O py 487 0.203476 20 O py
511 -0.185955 21 O px 515 -0.176453 21 O px
449 -0.169546 19 O px 317 -0.166569 14 N py
460 0.159701 19 O s 479 0.156738 20 O py
Vector 62 Occ=2.000000D+00 E=-1.713635D-01
MO Center= -1.7D-01, -2.2D-01, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.174235 1 C pz 38 0.171848 2 C pz
96 -0.163053 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.125057D-01
MO Center= 8.6D-02, 7.7D-02, 2.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.214317 6 C pz 158 0.210840 6 C pz
38 -0.204397 2 C pz 42 -0.199797 2 C pz
96 -0.165050 4 C pz 100 -0.150038 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.808218D-02
MO Center= -7.2D-01, -1.9D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.218546 1 C pz 13 -0.216483 1 C pz
256 0.196242 12 N pz 285 -0.188562 13 N pz
9 -0.186262 1 C pz 252 0.173355 12 N pz
129 0.171486 5 C pz 281 -0.166624 13 N pz
227 0.159133 10 H s 372 -0.150389 16 O pz
Vector 65 Occ=0.000000D+00 E= 3.046541D-02
MO Center= 1.2D+00, 7.3D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.869705 7 C s 16 -0.575718 1 C py
101 -0.340962 4 C s 74 -0.323626 3 C py
314 0.286660 14 N pz 14 -0.276813 1 C s
43 0.262046 2 C s 547 -0.252047 23 H s
310 0.250319 14 N pz 45 -0.233175 2 C py
Vector 66 Occ=0.000000D+00 E= 7.941202D-02
MO Center= -2.4D-01, 6.3D-02, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.969299 2 C px 227 0.904493 10 H s
257 0.885498 12 N s 537 0.749933 22 H s
188 -0.586120 7 C s 75 0.585564 3 C pz
344 -0.513954 15 O s 259 -0.508083 12 N py
74 -0.466958 3 C py 15 -0.443510 1 C px
Vector 67 Occ=0.000000D+00 E= 9.530805D-02
MO Center= 1.0D-01, 2.7D+00, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.365597 7 C s 44 2.872218 2 C px
101 2.866331 4 C s 45 2.838489 2 C py
43 -2.797675 2 C s 14 2.686583 1 C s
16 2.597964 1 C py 227 1.972004 10 H s
74 1.913320 3 C py 207 1.879768 8 H s
Vector 68 Occ=0.000000D+00 E= 1.125504D-01
MO Center= -6.1D-01, 1.6D+00, -1.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.838835 7 C s 101 -7.083976 4 C s
14 -6.424059 1 C s 16 -5.212764 1 C py
72 -4.880695 3 C s 45 -4.059266 2 C py
102 4.004804 4 C px 74 -3.742803 3 C py
190 -3.424413 7 C py 217 -3.052873 9 H s
Vector 69 Occ=0.000000D+00 E= 1.171353D-01
MO Center= 4.5D-01, 3.6D-01, 1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.619525 11 H s 217 2.689861 9 H s
547 2.473127 23 H s 131 -2.313222 5 C px
227 -2.258640 10 H s 286 -1.945839 13 N s
315 -1.841439 14 N s 132 1.751023 5 C py
75 -1.675896 3 C pz 191 -1.507192 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.255159D-01
MO Center= 8.6D-01, 5.0D-01, 8.6D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.796751 11 H s 207 3.377076 8 H s
547 -3.182453 23 H s 131 -3.174160 5 C px
132 2.517286 5 C py 73 -2.332598 3 C px
217 -1.885490 9 H s 227 -1.704386 10 H s
188 1.689155 7 C s 315 -1.586930 14 N s
Vector 71 Occ=0.000000D+00 E= 1.349268D-01
MO Center= -1.0D+00, 8.3D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.416238 10 H s 547 3.477599 23 H s
74 3.130882 3 C py 188 -3.119150 7 C s
16 2.961282 1 C py 75 -2.933169 3 C pz
217 -2.898217 9 H s 537 -2.083091 22 H s
189 1.755789 7 C px 237 1.685469 11 H s
Vector 72 Occ=0.000000D+00 E= 1.397485D-01
MO Center= -8.1D-02, 9.2D-01, -4.9D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -5.104429 23 H s 237 4.404470 11 H s
73 -4.395458 3 C px 207 -4.359247 8 H s
227 4.357807 10 H s 131 -3.154728 5 C px
189 2.843449 7 C px 188 -2.323045 7 C s
132 2.223357 5 C py 16 1.677831 1 C py
Vector 73 Occ=0.000000D+00 E= 1.426397D-01
MO Center= -1.4D-01, 8.8D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.666857 7 C s 227 3.536807 10 H s
217 -3.535457 9 H s 191 2.441979 7 C pz
207 2.320170 8 H s 16 2.263258 1 C py
17 -2.228586 1 C pz 315 2.128656 14 N s
43 -2.105324 2 C s 44 2.094905 2 C px
Vector 74 Occ=0.000000D+00 E= 1.541577D-01
MO Center= -3.4D-01, 9.9D-01, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.927929 7 C s 257 8.937430 12 N s
44 8.159089 2 C px 43 -5.054601 2 C s
315 4.775775 14 N s 16 4.579725 1 C py
190 3.567229 7 C py 14 3.503592 1 C s
101 2.790504 4 C s 45 2.341698 2 C py
Vector 75 Occ=0.000000D+00 E= 1.672059D-01
MO Center= 7.2D-02, -1.4D+00, 4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.021116 13 N s 103 -8.302199 4 C py
161 -3.652255 6 C py 160 -2.884115 6 C px
14 2.849738 1 C s 72 2.842252 3 C s
101 2.702369 4 C s 102 -2.550748 4 C px
257 -2.541464 12 N s 547 -2.452113 23 H s
Vector 76 Occ=0.000000D+00 E= 1.756737D-01
MO Center= 6.6D-01, 3.8D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.424031 7 C s 16 5.247995 1 C py
101 5.001037 4 C s 160 4.633602 6 C px
315 -4.630259 14 N s 44 4.603111 2 C px
14 4.557922 1 C s 257 3.188510 12 N s
72 3.000715 3 C s 190 2.834225 7 C py
Vector 77 Occ=0.000000D+00 E= 1.779376D-01
MO Center= 5.0D-01, -3.1D-02, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.290991 7 C s 16 9.595059 1 C py
160 -9.574180 6 C px 45 9.195734 2 C py
257 -8.270942 12 N s 101 7.756588 4 C s
44 -7.243954 2 C px 14 7.109181 1 C s
102 -6.706834 4 C px 15 6.625707 1 C px
Vector 78 Occ=0.000000D+00 E= 1.875858D-01
MO Center= 6.5D-02, 8.1D-01, 5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.724513 7 C s 16 12.527514 1 C py
101 10.484088 4 C s 14 10.173647 1 C s
44 9.197815 2 C px 45 7.126773 2 C py
190 6.876273 7 C py 43 -5.419616 2 C s
17 -4.948459 1 C pz 72 4.912696 3 C s
Vector 79 Occ=0.000000D+00 E= 1.918699D-01
MO Center= -5.0D-01, 4.8D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.820342 7 C s 14 9.256422 1 C s
101 8.384544 4 C s 16 7.889806 1 C py
45 7.707998 2 C py 46 6.488535 2 C pz
17 -6.273990 1 C pz 190 6.234742 7 C py
286 -5.754536 13 N s 72 4.257250 3 C s
Vector 80 Occ=0.000000D+00 E= 1.971944D-01
MO Center= 5.0D-01, 1.0D+00, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 4.002178 19 O s 188 3.799801 7 C s
315 -3.789404 14 N s 547 3.677957 23 H s
103 3.376740 4 C py 101 -2.727038 4 C s
227 -2.650730 10 H s 237 2.501621 11 H s
317 -2.461490 14 N py 191 -2.354414 7 C pz
Vector 81 Occ=0.000000D+00 E= 2.046659D-01
MO Center= -3.0D-01, 1.5D+00, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.144781 12 N s 14 -4.674309 1 C s
101 -4.271576 4 C s 190 -4.130829 7 C py
207 4.105946 8 H s 72 -3.965441 3 C s
130 -3.279403 5 C s 45 -3.258341 2 C py
159 -3.219776 6 C s 73 3.214946 3 C px
Vector 82 Occ=0.000000D+00 E= 2.167949D-01
MO Center= 2.1D-01, 1.5D-01, -8.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.582914 7 C s 101 -6.434268 4 C s
74 -5.883849 3 C py 14 -5.825629 1 C s
16 -5.477910 1 C py 45 -5.296394 2 C py
43 4.149112 2 C s 190 -4.054546 7 C py
72 -3.399922 3 C s 344 -3.255719 15 O s
Vector 83 Occ=0.000000D+00 E= 2.201872D-01
MO Center= -4.2D-01, -3.9D-01, -2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.110821 14 N s 44 7.878348 2 C px
257 7.445081 12 N s 160 7.186363 6 C px
102 6.548369 4 C px 344 -5.321885 15 O s
74 4.526408 3 C py 73 -4.267657 3 C px
45 -4.215294 2 C py 489 4.117020 20 O s
Vector 84 Occ=0.000000D+00 E= 2.218691D-01
MO Center= -1.1D+00, 3.6D-01, 7.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -7.136333 3 C px 547 -6.741244 23 H s
286 5.599369 13 N s 15 5.160740 1 C px
101 4.408662 4 C s 189 -4.402023 7 C px
103 4.336446 4 C py 72 3.844261 3 C s
188 -3.793687 7 C s 207 3.633982 8 H s
Vector 85 Occ=0.000000D+00 E= 2.222474D-01
MO Center= 8.4D-02, 2.2D+00, -2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.943891 7 C s 101 -11.976896 4 C s
14 -11.251534 1 C s 16 -9.124480 1 C py
72 -7.072396 3 C s 45 -6.849632 2 C py
102 6.461137 4 C px 43 6.091109 2 C s
74 -5.929039 3 C py 217 -5.059844 9 H s
Vector 86 Occ=0.000000D+00 E= 2.289661D-01
MO Center= 1.2D+00, -7.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.806624 5 C px 237 -7.568638 11 H s
133 5.176355 5 C pz 103 4.487457 4 C py
132 -4.356160 5 C py 188 -3.674365 7 C s
73 3.640726 3 C px 104 -3.387493 4 C pz
75 3.349011 3 C pz 286 3.178646 13 N s
Vector 87 Occ=0.000000D+00 E= 2.373418D-01
MO Center= 1.2D-01, 1.1D+00, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.411993 7 C s 14 10.557354 1 C s
101 10.434588 4 C s 16 10.233770 1 C py
74 8.447285 3 C py 227 -8.037779 10 H s
190 7.214231 7 C py 72 6.951002 3 C s
191 -6.631983 7 C pz 315 -6.246826 14 N s
Vector 88 Occ=0.000000D+00 E= 2.386451D-01
MO Center= -5.6D-01, 4.2D-02, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.950826 23 H s 257 4.943600 12 N s
75 -4.175563 3 C pz 160 3.561436 6 C px
402 3.506284 17 O s 373 -3.435382 16 O s
315 -3.275167 14 N s 191 3.250702 7 C pz
518 -3.197692 21 O s 287 -3.170842 13 N px
Vector 89 Occ=0.000000D+00 E= 2.432782D-01
MO Center= 2.6D-01, 1.6D-02, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.162583 14 N s 75 -6.915655 3 C pz
489 -6.478490 20 O s 16 6.423814 1 C py
188 -5.882628 7 C s 74 4.784751 3 C py
344 -4.668277 15 O s 317 -4.259635 14 N py
46 4.165285 2 C pz 237 -4.093297 11 H s
Vector 90 Occ=0.000000D+00 E= 2.474455D-01
MO Center= -3.6D-02, -2.8D-01, 4.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.442344 7 C s 286 -10.031809 13 N s
74 -7.865221 3 C py 103 -5.634129 4 C py
101 -5.182501 4 C s 16 -4.714054 1 C py
547 -4.704871 23 H s 344 -4.630490 15 O s
402 4.459250 17 O s 257 4.012812 12 N s
Vector 91 Occ=0.000000D+00 E= 2.488237D-01
MO Center= -2.1D-01, -4.2D-01, -9.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.508044 7 C s 45 -13.032277 2 C py
286 -8.225222 13 N s 315 7.447943 14 N s
75 -7.181324 3 C pz 14 -6.503662 1 C s
431 6.352118 18 O s 101 -5.945937 4 C s
103 -5.888839 4 C py 104 5.820039 4 C pz
Vector 92 Occ=0.000000D+00 E= 2.527607D-01
MO Center= 1.8D-01, 2.8D-02, 1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.581543 7 C s 16 14.057466 1 C py
101 12.841302 4 C s 45 11.659647 2 C py
14 11.637532 1 C s 72 7.728421 3 C s
102 -7.710336 4 C px 190 7.403495 7 C py
103 7.131329 4 C py 75 -5.398466 3 C pz
Vector 93 Occ=0.000000D+00 E= 2.586438D-01
MO Center= 4.4D-01, 9.0D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.201020 7 C s 16 13.135889 1 C py
315 11.307101 14 N s 43 -7.590977 2 C s
74 7.477734 3 C py 227 6.979411 10 H s
161 -6.925322 6 C py 101 6.829264 4 C s
17 -6.188749 1 C pz 44 6.119155 2 C px
Vector 94 Occ=0.000000D+00 E= 2.658359D-01
MO Center= 2.0D-01, -1.5D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -8.160424 13 N s 103 -8.141045 4 C py
373 -7.567262 16 O s 257 7.101411 12 N s
16 6.386062 1 C py 74 6.262846 3 C py
161 -6.146763 6 C py 45 -6.122255 2 C py
259 5.989964 12 N py 132 5.441570 5 C py
Vector 95 Occ=0.000000D+00 E= 2.717081D-01
MO Center= 9.8D-03, 1.2D+00, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 -6.611006 16 O s 257 6.286114 12 N s
73 -5.871659 3 C px 259 4.992295 12 N py
315 4.922272 14 N s 217 4.073302 9 H s
287 -3.968319 13 N px 431 -3.772692 18 O s
191 -3.150830 7 C pz 260 2.930827 12 N pz
Vector 96 Occ=0.000000D+00 E= 2.773836D-01
MO Center= 6.5D-01, 1.7D-01, 7.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -13.031459 12 N s 315 -9.223424 14 N s
402 8.119903 17 O s 287 -7.609831 13 N px
131 -7.466100 5 C px 286 -7.384233 13 N s
489 7.084702 20 O s 160 6.711078 6 C px
103 -6.245557 4 C py 237 5.108603 11 H s
Vector 97 Occ=0.000000D+00 E= 2.825551D-01
MO Center= 2.8D-01, 1.0D+00, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.212401 7 C s 315 -14.707763 14 N s
16 -9.894666 1 C py 44 -9.415128 2 C px
45 -9.259884 2 C py 43 8.963819 2 C s
460 8.079797 19 O s 257 -7.200302 12 N s
14 -6.600308 1 C s 317 -6.191125 14 N py
Vector 98 Occ=0.000000D+00 E= 2.873982D-01
MO Center= -1.2D-01, -1.0D-01, -8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.412860 14 N s 16 8.352457 1 C py
160 -7.427714 6 C px 74 7.035841 3 C py
188 -6.769753 7 C s 161 -5.667220 6 C py
15 5.476406 1 C px 43 -5.204635 2 C s
460 -4.834032 19 O s 75 -4.549382 3 C pz
Vector 99 Occ=0.000000D+00 E= 2.887612D-01
MO Center= -3.3D-02, 6.6D-01, 2.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.715505 7 C s 161 9.937068 6 C py
15 8.453546 1 C px 257 6.322775 12 N s
103 6.282020 4 C py 132 -5.768957 5 C py
45 5.447350 2 C py 14 4.964764 1 C s
74 -4.756387 3 C py 344 -4.606537 15 O s
Vector 100 Occ=0.000000D+00 E= 2.979680D-01
MO Center= 1.9D-01, 2.1D-01, 6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.217259 1 C py 17 -10.798141 1 C pz
188 10.507006 7 C s 257 -10.424994 12 N s
286 -9.700805 13 N s 104 8.572400 4 C pz
162 7.846104 6 C pz 44 -7.106493 2 C px
74 -7.092095 3 C py 103 -6.993211 4 C py
Vector 101 Occ=0.000000D+00 E= 2.999980D-01
MO Center= 1.6D-01, 5.7D-01, 5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.300251 7 C s 16 15.844381 1 C py
315 11.899086 14 N s 161 -10.753505 6 C py
74 10.198477 3 C py 101 9.754880 4 C s
160 -9.591312 6 C px 43 -9.499438 2 C s
14 9.235284 1 C s 103 -8.576088 4 C py
Vector 102 Occ=0.000000D+00 E= 3.013638D-01
MO Center= 1.9D-01, -5.9D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.015610 7 C s 315 -12.775851 14 N s
160 11.735967 6 C px 45 -10.072505 2 C py
286 8.166893 13 N s 15 -7.503473 1 C px
17 -7.121209 1 C pz 489 7.042491 20 O s
14 -6.778399 1 C s 46 6.712222 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.110560D-01
MO Center= -6.1D-01, 6.7D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -32.419193 2 C px 257 -31.419985 12 N s
188 26.687635 7 C s 160 -18.939161 6 C px
315 14.656223 14 N s 16 -14.027654 1 C py
15 12.183792 1 C px 14 -11.468203 1 C s
101 -10.140936 4 C s 74 -9.787622 3 C py
Vector 104 Occ=0.000000D+00 E= 3.144423D-01
MO Center= 3.6D-01, -1.9D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 18.083004 13 N s 103 16.752918 4 C py
315 -9.924640 14 N s 188 9.306385 7 C s
74 -8.609638 3 C py 160 8.311950 6 C px
161 7.480203 6 C py 14 -6.789301 1 C s
402 -6.637709 17 O s 257 -5.975693 12 N s
Vector 105 Occ=0.000000D+00 E= 3.164926D-01
MO Center= 4.3D-01, 2.8D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.052595 7 C s 14 -19.534521 1 C s
101 -18.450717 4 C s 45 -18.430510 2 C py
16 -18.329772 1 C py 72 -11.584202 3 C s
190 -11.522828 7 C py 102 9.825069 4 C px
130 -8.815840 5 C s 257 6.195389 12 N s
Vector 106 Occ=0.000000D+00 E= 3.216110D-01
MO Center= 3.2D-01, 4.7D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.337391 7 C s 45 -14.123596 2 C py
101 -13.030120 4 C s 161 -13.026065 6 C py
317 12.222253 14 N py 15 -11.379816 1 C px
460 -10.281797 19 O s 257 10.042719 12 N s
14 -10.023820 1 C s 132 9.907122 5 C py
Vector 107 Occ=0.000000D+00 E= 3.313405D-01
MO Center= 9.2D-02, -3.5D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.805704 7 C s 16 11.132420 1 C py
287 9.606103 13 N px 102 -8.924297 4 C px
132 7.864200 5 C py 431 7.094693 18 O s
161 -6.131007 6 C py 402 -6.114189 17 O s
14 5.283276 1 C s 43 -5.276507 2 C s
Vector 108 Occ=0.000000D+00 E= 3.343256D-01
MO Center= -2.4D-01, -3.0D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.695149 14 N s 160 -8.415892 6 C px
286 -6.251346 13 N s 188 -6.015838 7 C s
161 -4.139606 6 C py 227 -4.137207 10 H s
44 -3.683907 2 C px 547 -3.598007 23 H s
46 -3.534199 2 C pz 73 -3.495428 3 C px
Vector 109 Occ=0.000000D+00 E= 3.384261D-01
MO Center= -8.0D-02, -7.5D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.538546 7 C s 16 18.149824 1 C py
101 14.737370 4 C s 14 12.482315 1 C s
45 10.983039 2 C py 286 10.667438 13 N s
103 10.457891 4 C py 315 -10.446674 14 N s
72 9.307948 3 C s 257 -7.967077 12 N s
Vector 110 Occ=0.000000D+00 E= 3.409941D-01
MO Center= -6.8D-02, 1.9D-02, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.550429 7 C s 286 -13.155062 13 N s
16 -12.090977 1 C py 45 -11.572699 2 C py
103 -10.070779 4 C py 101 -8.491727 4 C s
14 -7.307978 1 C s 43 7.151099 2 C s
17 6.972632 1 C pz 259 6.959157 12 N py
Vector 111 Occ=0.000000D+00 E= 3.448895D-01
MO Center= 2.8D-02, -3.9D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -14.162420 12 N s 44 -10.274915 2 C px
188 9.498474 7 C s 16 -9.285962 1 C py
161 7.791186 6 C py 315 -7.782353 14 N s
43 6.574899 2 C s 46 -5.778646 2 C pz
74 -5.153139 3 C py 159 4.142717 6 C s
Vector 112 Occ=0.000000D+00 E= 3.478675D-01
MO Center= -2.1D-02, 3.8D-02, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.661781 7 C s 16 -11.318318 1 C py
103 -8.722777 4 C py 101 -8.716079 4 C s
15 -8.690876 1 C px 45 -8.197926 2 C py
43 6.959444 2 C s 286 -6.544780 13 N s
102 6.187271 4 C px 14 -6.072638 1 C s
Vector 113 Occ=0.000000D+00 E= 3.554266D-01
MO Center= 1.0D-01, 3.9D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -7.068104 6 C px 286 -6.794288 13 N s
161 -6.476244 6 C py 15 6.002327 1 C px
315 5.244338 14 N s 257 5.203096 12 N s
16 4.489567 1 C py 103 -4.083989 4 C py
162 -3.836708 6 C pz 43 -3.732785 2 C s
Vector 114 Occ=0.000000D+00 E= 3.642207D-01
MO Center= 1.7D-02, -2.0D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.288392 1 C py 17 -7.198290 1 C pz
162 6.538361 6 C pz 46 5.539951 2 C pz
188 -5.352519 7 C s 75 -5.000829 3 C pz
101 4.687364 4 C s 73 3.881131 3 C px
103 3.672983 4 C py 44 -3.484082 2 C px
Vector 115 Occ=0.000000D+00 E= 3.684080D-01
MO Center= 1.7D-01, 1.6D-01, -1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.845849 7 C s 257 -6.119012 12 N s
45 -5.447086 2 C py 16 -5.411663 1 C py
103 -4.930258 4 C py 73 -3.956115 3 C px
43 3.781322 2 C s 402 3.635618 17 O s
287 -3.560763 13 N px 15 -3.260917 1 C px
Vector 116 Occ=0.000000D+00 E= 3.729780D-01
MO Center= -4.5D-01, 5.9D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.454232 7 C s 16 -10.728872 1 C py
44 -8.633747 2 C px 101 -7.066920 4 C s
14 -6.909600 1 C s 43 6.152188 2 C s
317 -5.431424 14 N py 74 -4.905725 3 C py
46 -4.798803 2 C pz 460 4.779293 19 O s
Vector 117 Occ=0.000000D+00 E= 3.776231D-01
MO Center= 1.5D-01, -6.2D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.392813 7 C s 101 18.897951 4 C s
16 18.359485 1 C py 14 18.118455 1 C s
45 13.044686 2 C py 72 12.538686 3 C s
102 -10.066321 4 C px 130 9.408916 5 C s
286 -9.286514 13 N s 190 9.140304 7 C py
Vector 118 Occ=0.000000D+00 E= 3.819272D-01
MO Center= 5.7D-01, 2.1D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.485884 7 C s 46 6.467748 2 C pz
17 -5.715685 1 C pz 14 5.330630 1 C s
161 4.798675 6 C py 315 -4.347369 14 N s
257 4.128315 12 N s 45 4.073119 2 C py
104 -4.031304 4 C pz 15 3.940758 1 C px
Vector 119 Occ=0.000000D+00 E= 3.901262D-01
MO Center= -1.0D-01, -2.3D-01, 7.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.231094 7 C s 103 10.737810 4 C py
132 -10.460893 5 C py 45 9.637893 2 C py
161 8.029557 6 C py 160 7.726764 6 C px
131 -7.157984 5 C px 101 6.440565 4 C s
44 6.127936 2 C px 287 -5.816267 13 N px
Vector 120 Occ=0.000000D+00 E= 3.951448D-01
MO Center= 3.1D-01, -1.7D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.235262 7 C s 16 10.058059 1 C py
74 9.767022 3 C py 101 8.073274 4 C s
72 7.112959 3 C s 15 6.381722 1 C px
14 5.953936 1 C s 259 5.696694 12 N py
160 -5.684755 6 C px 315 5.288597 14 N s
Vector 121 Occ=0.000000D+00 E= 3.998707D-01
MO Center= -3.3D-01, -5.2D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.974370 4 C py 257 8.897794 12 N s
132 -7.891468 5 C py 161 6.803160 6 C py
73 4.948751 3 C px 74 -4.566769 3 C py
160 4.399580 6 C px 188 -4.281530 7 C s
46 -3.892494 2 C pz 17 3.498069 1 C pz
Vector 122 Occ=0.000000D+00 E= 4.088502D-01
MO Center= -5.3D-01, 1.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.480878 7 C s 45 -12.917827 2 C py
14 -8.790903 1 C s 101 -7.050728 4 C s
15 -6.365147 1 C px 103 -6.302971 4 C py
130 -5.288637 5 C s 317 5.030159 14 N py
259 4.829332 12 N py 68 -4.658280 3 C s
Vector 123 Occ=0.000000D+00 E= 4.107558D-01
MO Center= -4.2D-01, -3.5D-01, 1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.882038 7 C s 46 8.442719 2 C pz
315 8.275509 14 N s 101 -6.561991 4 C s
286 6.430868 13 N s 75 -6.389710 3 C pz
73 6.300856 3 C px 14 -6.083635 1 C s
72 -6.020626 3 C s 68 -4.944010 3 C s
Vector 124 Occ=0.000000D+00 E= 4.170451D-01
MO Center= -2.4D-01, -1.5D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.140028 5 C py 317 7.292980 14 N py
161 -7.123081 6 C py 160 -6.932161 6 C px
257 6.778431 12 N s 188 6.177170 7 C s
15 6.085977 1 C px 44 -5.902630 2 C px
373 -5.861544 16 O s 103 -5.625484 4 C py
Vector 125 Occ=0.000000D+00 E= 4.190635D-01
MO Center= 6.2D-01, -3.4D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.587710 7 C s 16 9.917409 1 C py
15 9.392711 1 C px 257 9.056797 12 N s
14 7.980232 1 C s 101 7.195615 4 C s
131 6.824374 5 C px 43 -5.621262 2 C s
237 -5.017384 11 H s 74 4.929536 3 C py
Vector 126 Occ=0.000000D+00 E= 4.219857D-01
MO Center= -1.1D-01, -2.0D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.935642 7 C s 287 -11.827174 13 N px
16 -10.330718 1 C py 102 9.806209 4 C px
14 -8.099963 1 C s 431 -7.656242 18 O s
101 -6.602223 4 C s 402 6.128766 17 O s
72 -6.009391 3 C s 45 -5.218772 2 C py
Vector 127 Occ=0.000000D+00 E= 4.272298D-01
MO Center= 2.7D-01, 4.6D-02, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.196853 2 C pz 17 -6.955645 1 C pz
74 -6.396710 3 C py 257 6.074143 12 N s
132 5.910626 5 C py 259 -5.602097 12 N py
160 -5.581027 6 C px 161 -5.290778 6 C py
286 4.682898 13 N s 260 -4.429618 12 N pz
Vector 128 Occ=0.000000D+00 E= 4.325293D-01
MO Center= -5.2D-01, -1.1D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.592678 7 C s 257 -8.146725 12 N s
104 -6.061808 4 C pz 45 -5.554316 2 C py
43 5.479731 2 C s 184 5.045075 7 C s
160 4.637521 6 C px 15 -4.491369 1 C px
103 -4.254725 4 C py 289 4.117883 13 N pz
Vector 129 Occ=0.000000D+00 E= 4.351598D-01
MO Center= -1.6D-01, 9.0D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.385898 7 C s 45 -8.870109 2 C py
104 8.050628 4 C pz 257 6.622690 12 N s
15 6.518028 1 C px 101 -6.299097 4 C s
75 -5.560489 3 C pz 14 -5.549698 1 C s
44 -5.475543 2 C px 258 4.890512 12 N px
Vector 130 Occ=0.000000D+00 E= 4.411642D-01
MO Center= 1.6D-01, 1.8D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.119579 7 C s 16 21.499715 1 C py
101 11.428829 4 C s 43 -9.740997 2 C s
44 9.619697 2 C px 257 8.267494 12 N s
162 7.186840 6 C pz 74 7.183857 3 C py
286 -6.720571 13 N s 14 6.612702 1 C s
Vector 131 Occ=0.000000D+00 E= 4.418474D-01
MO Center= 8.3D-01, 3.8D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.942794 7 C s 15 14.489256 1 C px
160 -13.945471 6 C px 16 8.822997 1 C py
316 8.495236 14 N px 44 -7.723415 2 C px
45 7.550504 2 C py 101 6.753593 4 C s
14 6.741217 1 C s 43 -5.705604 2 C s
Vector 132 Occ=0.000000D+00 E= 4.449732D-01
MO Center= -2.3D-01, -9.9D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.416172 1 C py 161 8.924920 6 C py
317 -8.185087 14 N py 287 -5.938913 13 N px
188 -5.807705 7 C s 460 5.568691 19 O s
74 5.516911 3 C py 102 5.282426 4 C px
547 4.625600 23 H s 132 -3.918633 5 C py
Vector 133 Occ=0.000000D+00 E= 4.479899D-01
MO Center= 2.8D-01, -2.8D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.893121 7 C s 16 20.794237 1 C py
131 -15.983540 5 C px 101 15.719067 4 C s
44 13.255115 2 C px 73 -13.064045 3 C px
14 11.386346 1 C s 43 -9.837334 2 C s
287 -8.280398 13 N px 17 -8.244989 1 C pz
Vector 134 Occ=0.000000D+00 E= 4.569662D-01
MO Center= -2.3D-01, 1.0D+00, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.786514 7 C s 317 -10.052222 14 N py
103 9.889138 4 C py 16 9.783500 1 C py
15 9.506643 1 C px 132 -8.525854 5 C py
101 7.128721 4 C s 161 6.656410 6 C py
344 6.600824 15 O s 489 -6.123186 20 O s
Vector 135 Occ=0.000000D+00 E= 4.590283D-01
MO Center= -6.9D-01, -1.6D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.786144 7 C s 16 13.097596 1 C py
101 11.284702 4 C s 14 10.195620 1 C s
72 8.139111 3 C s 74 8.051461 3 C py
104 -6.347122 4 C pz 286 -5.899159 13 N s
102 -5.563653 4 C px 431 5.313521 18 O s
Vector 136 Occ=0.000000D+00 E= 4.628593D-01
MO Center= -5.1D-01, -8.4D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.195655 1 C px 160 -7.752332 6 C px
103 -7.577972 4 C py 188 6.654395 7 C s
44 -6.495089 2 C px 73 6.154294 3 C px
288 6.075394 13 N py 74 5.359385 3 C py
258 4.153496 12 N px 259 3.979722 12 N py
Vector 137 Occ=0.000000D+00 E= 4.677818D-01
MO Center= 1.6D-01, 2.0D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.303174 7 C s 45 -12.990994 2 C py
14 -9.725318 1 C s 160 7.742643 6 C px
102 7.643249 4 C px 132 -7.349461 5 C py
101 -7.101927 4 C s 316 -6.006890 14 N px
16 -5.964592 1 C py 43 5.217454 2 C s
Vector 138 Occ=0.000000D+00 E= 4.691433D-01
MO Center= -2.5D-01, 2.0D-01, 5.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -12.156826 2 C py 103 -8.249333 4 C py
17 -7.466288 1 C pz 46 7.126149 2 C pz
162 6.956244 6 C pz 161 -6.928953 6 C py
257 6.644607 12 N s 74 6.490810 3 C py
132 6.442950 5 C py 191 6.152793 7 C pz
Vector 139 Occ=0.000000D+00 E= 4.704618D-01
MO Center= -8.2D-02, -1.5D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.872536 7 C s 16 -12.707872 1 C py
75 8.747334 3 C pz 132 -7.810992 5 C py
74 -7.460021 3 C py 17 7.451259 1 C pz
161 7.426040 6 C py 46 -6.909508 2 C pz
101 -6.715467 4 C s 162 -5.838215 6 C pz
Vector 140 Occ=0.000000D+00 E= 4.800322D-01
MO Center= 5.7D-01, 6.0D-01, -7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -13.395253 6 C py 132 13.096291 5 C py
317 12.984719 14 N py 188 12.417560 7 C s
103 -10.911771 4 C py 489 7.797192 20 O s
257 -6.576782 12 N s 344 5.356658 15 O s
74 5.187828 3 C py 14 -5.162963 1 C s
Vector 141 Occ=0.000000D+00 E= 4.868224D-01
MO Center= -4.5D-01, -2.8D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.594023 2 C px 15 -10.755534 1 C px
258 -6.977052 12 N px 161 -6.139506 6 C py
317 5.829523 14 N py 315 5.460281 14 N s
155 5.171086 6 C s 74 5.005183 3 C py
460 -4.844044 19 O s 520 -4.173787 21 O py
Vector 142 Occ=0.000000D+00 E= 4.891594D-01
MO Center= -2.7D-01, -2.1D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.628278 4 C py 132 -8.687873 5 C py
160 8.216300 6 C px 288 -8.175199 13 N py
74 -8.152572 3 C py 131 -7.581080 5 C px
97 6.823386 4 C s 15 -5.877836 1 C px
73 5.734885 3 C px 161 5.680369 6 C py
Vector 143 Occ=0.000000D+00 E= 4.950540D-01
MO Center= 2.2D-01, 4.5D-02, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.047204 7 C s 16 8.772008 1 C py
45 7.921596 2 C py 315 7.867583 14 N s
489 -7.588031 20 O s 103 7.525479 4 C py
15 7.442427 1 C px 101 6.804940 4 C s
288 -6.362252 13 N py 316 6.327993 14 N px
Vector 144 Occ=0.000000D+00 E= 4.996501D-01
MO Center= -3.3D-01, -1.4D+00, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.638285 2 C py 74 -8.796072 3 C py
188 -6.812495 7 C s 259 -6.507685 12 N py
103 5.963572 4 C py 344 -4.855665 15 O s
68 4.701007 3 C s 257 4.688500 12 N s
97 -4.447336 4 C s 316 4.107376 14 N px
Vector 145 Occ=0.000000D+00 E= 5.067786D-01
MO Center= -4.2D-01, 9.5D-02, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 12.831604 13 N px 44 -11.805525 2 C px
15 11.348055 1 C px 102 -10.458627 4 C px
402 -8.392075 17 O s 160 -8.348474 6 C px
258 7.396330 12 N px 74 -7.207526 3 C py
188 -7.158793 7 C s 73 7.084507 3 C px
center of mass
--------------
x = 0.02574955 y = -0.04906206 z = 0.09953840
moments of inertia (a.u.)
------------------
3773.344336396189 -148.149037829193 -518.462548530390
-148.149037829193 3584.633574499917 234.241048356355
-518.462548530390 234.241048356355 6561.714338200054
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.109175 -1.322850 -1.322850 2.536525
1 0 1 0 0.985121 0.401272 0.401272 0.182578
1 0 0 1 -0.472062 -5.067965 -5.067965 9.663868
2 2 0 0 -106.366516 -861.259615 -861.259615 1616.152715
2 1 1 0 -1.139448 -40.238582 -40.238582 79.337716
2 1 0 1 -3.642865 -135.865562 -135.865562 268.088259
2 0 2 0 -101.984127 -925.335341 -925.335341 1748.686556
2 0 1 1 -0.782891 61.700142 61.700142 -124.183175
2 0 0 2 -74.297536 -144.161410 -144.161410 214.025283
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.354903 2.538920 -0.112808 0.003987 0.000999 0.002687
2 C -1.927775 1.252344 -0.352817 -0.004153 0.001659 -0.001578
3 C -2.141294 -1.530350 -0.777377 0.001344 0.001502 0.003322
4 C 0.047826 -2.795143 0.424611 -0.002987 -0.001366 -0.001150
5 C 2.270889 -1.590310 0.810546 0.000411 0.000152 0.001683
6 C 2.514244 1.030254 0.376768 -0.000724 -0.000469 -0.001435
7 C 0.521605 5.326714 -0.617250 0.002454 0.000476 0.000586
8 H 2.162693 5.703644 -1.793637 -0.000937 -0.000376 -0.001038
9 H 0.739609 6.415069 1.116224 -0.001170 -0.000011 -0.000197
10 H -1.180199 5.983137 -1.561109 -0.000518 -0.000108 -0.000801
11 H 3.881389 -2.619584 1.516415 -0.000465 0.000557 -0.000425
12 N -4.272945 2.544197 -0.320811 -0.001183 0.002056 0.003235
13 N -0.191714 -5.395042 1.131559 -0.000579 -0.000077 -0.001091
14 N 4.980622 2.062607 0.745317 0.000103 -0.000644 0.000765
15 O -6.110744 1.489728 -1.317110 -0.003050 -0.002046 -0.001906
16 O -4.420173 4.612482 0.720621 0.003919 -0.002801 -0.000311
17 O 1.720603 -6.587199 1.693831 0.003309 -0.000943 0.000028
18 O -2.325885 -6.306729 1.174434 -0.003257 0.000185 0.001173
19 O 5.290491 4.367716 0.817868 0.003173 -0.000664 0.000145
20 O 6.761855 0.594706 1.008714 -0.000425 0.004342 -0.000072
21 O -2.129335 -2.189093 -3.440765 -0.002515 -0.003812 -0.002619
22 H -2.912520 -0.790137 -4.292006 0.002931 0.002514 -0.000154
23 H -3.903068 -2.239346 0.014746 0.000331 -0.001127 -0.000849
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1242.19 |
----------------------------------------
| WALL | 0.29 | 1246.70 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -960.25578736 -9.2D-04 0.00413 0.00120 0.07215 0.22564 74789.5
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 1.39240 0.00374
2 Stretch 1 6 1.41781 -0.00079
3 Stretch 1 7 1.50179 0.00023
4 Stretch 2 3 1.49386 0.00030
5 Stretch 2 12 1.41694 -0.00106
6 Stretch 3 4 1.48139 -0.00086
7 Stretch 3 21 1.45189 0.00300
8 Stretch 3 23 1.08887 -0.00022
9 Stretch 4 5 1.35355 0.00366
10 Stretch 4 13 1.43139 0.00088
11 Stretch 5 6 1.41150 0.00218
12 Stretch 5 11 1.07819 -0.00080
13 Stretch 6 14 1.42825 0.00388
14 Stretch 7 8 1.08696 -0.00022
15 Stretch 7 9 1.08925 -0.00030
16 Stretch 7 10 1.08680 0.00077
17 Stretch 12 15 1.23900 0.00413
18 Stretch 12 16 1.22788 -0.00289
19 Stretch 13 17 1.22905 0.00322
20 Stretch 13 18 1.22830 0.00294
21 Stretch 14 19 1.23138 -0.00023
22 Stretch 14 20 1.22934 -0.00308
23 Stretch 21 22 0.96058 0.00074
24 Bend 1 2 3 124.14682 0.00018
25 Bend 1 2 12 121.52132 -0.00039
26 Bend 1 6 5 120.62370 -0.00107
27 Bend 1 6 14 123.09667 -0.00057
28 Bend 1 7 8 109.20755 -0.00005
29 Bend 1 7 9 112.08142 0.00031
30 Bend 1 7 10 110.30308 -0.00045
31 Bend 2 1 6 116.13678 0.00043
32 Bend 2 1 7 121.00148 -0.00099
33 Bend 2 3 4 108.76192 0.00039
34 Bend 2 3 21 112.47825 -0.00017
35 Bend 2 3 23 110.27399 0.00002
36 Bend 2 12 15 117.71646 0.00134
37 Bend 2 12 16 119.40537 -0.00305
38 Bend 3 2 12 114.27569 0.00022
39 Bend 3 4 5 122.11427 -0.00031
40 Bend 3 4 13 118.50472 -0.00011
41 Bend 3 21 22 105.56347 -0.00064
42 Bend 4 3 21 107.75349 -0.00013
43 Bend 4 3 23 110.40014 -0.00018
44 Bend 4 5 6 121.16664 0.00031
45 Bend 4 5 11 120.08592 -0.00004
46 Bend 4 13 17 118.92855 -0.00044
47 Bend 4 13 18 117.63101 -0.00044
48 Bend 5 4 13 119.35878 0.00042
49 Bend 5 6 14 115.90949 0.00165
50 Bend 6 1 7 122.56602 0.00054
51 Bend 6 5 11 118.72018 -0.00027
52 Bend 6 14 19 120.32103 0.00138
53 Bend 6 14 20 118.32379 0.00121
54 Bend 8 7 9 107.49773 0.00050
55 Bend 8 7 10 109.88766 -0.00024
56 Bend 9 7 10 107.80611 -0.00005
57 Bend 15 12 16 122.86199 0.00170
58 Bend 17 13 18 123.43282 0.00087
59 Bend 19 14 20 121.35176 -0.00259
60 Bend 21 3 23 107.13969 0.00005
61 Torsion 1 2 3 4 30.21178 0.00037
62 Torsion 1 2 3 21 -89.06731 0.00037
63 Torsion 1 2 3 23 151.40516 0.00040
64 Torsion 1 2 12 15 157.42305 0.00010
65 Torsion 1 2 12 16 -23.99811 0.00008
66 Torsion 1 6 5 4 9.40880 0.00011
67 Torsion 1 6 5 11 -168.69328 -0.00005
68 Torsion 1 6 14 19 4.95807 -0.00023
69 Torsion 1 6 14 20 -175.70566 -0.00003
70 Torsion 2 1 6 5 -5.41100 0.00009
71 Torsion 2 1 6 14 -178.13714 0.00002
72 Torsion 2 1 7 8 -133.88821 0.00058
73 Torsion 2 1 7 9 107.10409 -0.00021
74 Torsion 2 1 7 10 -13.02527 -0.00004
75 Torsion 2 3 4 5 -25.52202 0.00002
76 Torsion 2 3 4 13 156.20498 -0.00009
77 Torsion 2 3 21 22 -31.48438 0.00127
78 Torsion 3 2 1 6 -16.08756 -0.00013
79 Torsion 3 2 1 7 157.82253 -0.00039
80 Torsion 3 2 12 15 -19.95882 -0.00016
81 Torsion 3 2 12 16 158.62002 -0.00019
82 Torsion 3 4 5 6 8.11268 -0.00021
83 Torsion 3 4 5 11 -173.81091 -0.00005
84 Torsion 3 4 13 17 166.82137 -0.00027
85 Torsion 3 4 13 18 -14.14787 -0.00077
86 Torsion 4 3 2 12 -152.48500 0.00062
87 Torsion 4 3 21 22 -151.34976 0.00097
88 Torsion 4 5 6 14 -177.36341 0.00005
89 Torsion 5 4 3 21 96.66856 -0.00003
90 Torsion 5 4 3 23 -146.63805 -0.00014
91 Torsion 5 4 13 17 -11.50034 -0.00036
92 Torsion 5 4 13 18 167.53042 -0.00086
93 Torsion 5 6 1 7 -179.21677 0.00046
94 Torsion 5 6 14 19 -168.08466 -0.00012
95 Torsion 5 6 14 20 11.25160 0.00007
96 Torsion 6 1 2 12 166.79644 -0.00042
97 Torsion 6 1 7 8 39.62299 0.00028
98 Torsion 6 1 7 9 -79.38471 -0.00050
99 Torsion 6 1 7 10 160.48593 -0.00033
100 Torsion 6 5 4 13 -173.62861 -0.00011
101 Torsion 7 1 2 12 -19.29347 -0.00068
102 Torsion 7 1 6 14 8.05709 0.00039
103 Torsion 11 5 4 13 4.44779 0.00004
104 Torsion 11 5 6 14 4.53451 -0.00011
105 Torsion 12 2 3 21 88.23592 0.00062
106 Torsion 12 2 3 23 -31.29162 0.00065
107 Torsion 13 4 3 21 -81.60444 -0.00013
108 Torsion 13 4 3 23 35.08895 -0.00024
109 Torsion 22 21 3 23 89.85019 0.00122
Restricting large step in mode 1 eval= 1.2D-03 step= 3.3D-01 new= 3.0D-01
Restricting large step in mode 2 eval= 6.0D-03 step=-3.1D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.72453E-07
Largest S eigenvalue : 7.41154E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.72D-07 1.03D-06 1.21D-06 1.64D-06 3.32D-06 7.41D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 74190.5
Time prior to 1st pass: 74190.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685079
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2510921676 -2.23D+03 1.06D-03 3.60D-02 74537.8
d= 0,ls=0.0,diis 2 -960.2566251591 -5.53D-03 1.25D-04 1.04D-03 74900.0
d= 0,ls=0.0,diis 3 -960.2564442412 1.81D-04 7.79D-05 3.52D-03 75263.2
d= 0,ls=0.0,diis 4 -960.2567637102 -3.19D-04 2.39D-05 1.72D-04 75624.7
d= 0,ls=0.0,diis 5 -960.2567787190 -1.50D-05 1.03D-05 2.86D-05 75987.9
d= 0,ls=0.0,diis 6 -960.2567816983 -2.98D-06 3.99D-06 3.11D-06 76350.3
d= 0,ls=0.0,diis 7 -960.2567820414 -3.43D-07 1.43D-06 5.43D-07 76713.6
Total DFT energy = -960.256782041445
One electron energy = -3857.246075532080
Coulomb energy = 1745.684579867255
Exchange-Corr. energy = -120.200396816345
Nuclear repulsion energy = 1271.505110439725
Numeric. integr. density = 125.999959742101
Total iterative time = 2523.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011864D+01
MO Center= 2.7D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565134 7 C s 176 0.454902 7 C s
Vector 18 Occ=2.000000D+00 E=-1.143602D+00
MO Center= -1.8D-01, -3.0D+00, 6.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.390001 13 N s 423 0.265385 18 O s
394 0.256475 17 O s
Vector 19 Occ=2.000000D+00 E=-1.142609D+00
MO Center= -2.4D+00, 1.4D+00, -1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.388241 12 N s 365 -0.265367 16 O s
336 -0.255543 15 O s 369 -0.150832 16 O s
Vector 20 Occ=2.000000D+00 E=-1.140553D+00
MO Center= 2.9D+00, 1.2D+00, 4.0D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391226 14 N s 481 -0.262799 20 O s
452 -0.262543 19 O s 456 -0.150698 19 O s
Vector 21 Occ=2.000000D+00 E=-9.631173D-01
MO Center= -9.6D-01, -1.6D+00, 3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.287154 17 O s 423 0.276494 18 O s
365 -0.204478 16 O s 398 -0.202594 17 O s
336 0.200417 15 O s 427 0.195196 18 O s
279 -0.164394 13 N px
Vector 22 Occ=2.000000D+00 E=-9.619857D-01
MO Center= -1.7D+00, -2.0D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.284221 15 O s 365 -0.282480 16 O s
394 0.213967 17 O s 423 -0.213728 18 O s
340 0.194454 15 O s 369 -0.194315 16 O s
398 0.151955 17 O s
Vector 23 Occ=2.000000D+00 E=-9.576801D-01
MO Center= 3.0D+00, 1.2D+00, 4.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356795 19 O s 481 -0.353650 20 O s
456 0.259306 19 O s 485 -0.253605 20 O s
309 0.195653 14 N py
Vector 24 Occ=2.000000D+00 E=-9.426109D-01
MO Center= -1.2D+00, -8.8D-01, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.481544 21 O s 514 -0.322304 21 O s
64 -0.168560 3 C s 506 0.163331 21 O s
Vector 25 Occ=2.000000D+00 E=-8.110480D-01
MO Center= 3.0D-01, 2.0D-01, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.239376 6 C s 6 -0.216678 1 C s
35 -0.189168 2 C s 122 -0.185164 5 C s
93 -0.178386 4 C s
Vector 26 Occ=2.000000D+00 E=-7.497999D-01
MO Center= -3.3D-01, -4.5D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.269688 4 C s 35 0.199289 2 C s
6 0.171896 1 C s 122 -0.162794 5 C s
Vector 27 Occ=2.000000D+00 E=-7.372001D-01
MO Center= 4.1D-01, 3.0D-01, 7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.253064 6 C s 35 -0.187316 2 C s
315 -0.150238 14 N s
Vector 28 Occ=2.000000D+00 E=-6.690159D-01
MO Center= 9.1D-02, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.298776 7 C s 6 0.216696 1 C s
Vector 29 Occ=2.000000D+00 E=-6.330217D-01
MO Center= 3.5D-01, -5.0D-01, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205654 13 N s 307 0.172412 14 N s
122 -0.163191 5 C s
Vector 30 Occ=2.000000D+00 E=-6.108169D-01
MO Center= -2.4D-01, -4.1D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.317693 3 C s 122 -0.267417 5 C s
Vector 31 Occ=2.000000D+00 E=-5.749824D-01
MO Center= 1.0D-01, 8.8D-01, -6.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.276853 7 C s 6 -0.217910 1 C s
278 -0.150931 13 N s
Vector 32 Occ=2.000000D+00 E=-4.989326D-01
MO Center= 9.8D-02, 9.5D-01, -1.0D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.210430 14 N s 249 0.202199 12 N s
340 -0.177522 15 O s 485 0.173760 20 O s
481 0.171456 20 O s 336 -0.169216 15 O s
151 0.167600 6 C s 456 0.151926 19 O s
Vector 33 Occ=2.000000D+00 E=-4.896868D-01
MO Center= -2.0D-01, -1.6D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.180740 13 N s 369 0.172170 16 O s
93 -0.165571 4 C s 365 0.161190 16 O s
249 -0.156585 12 N s
Vector 34 Occ=2.000000D+00 E=-4.677813D-01
MO Center= 1.7D-01, -1.4D+00, 4.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.187671 18 O s 398 0.180765 17 O s
394 0.174893 17 O s 423 0.172453 18 O s
278 -0.166955 13 N s 280 0.166822 13 N py
Vector 35 Occ=2.000000D+00 E=-4.534877D-01
MO Center= -7.7D-01, 4.3D-02, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.156825 7 C s
Vector 36 Occ=2.000000D+00 E=-4.388882D-01
MO Center= 1.8D+00, 6.1D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.272704 14 N pz 188 -0.264112 7 C s
16 0.188880 1 C py 306 0.173452 14 N pz
314 0.167966 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.373021D-01
MO Center= -9.2D-01, -5.3D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.196477 13 N pz 252 0.171224 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.283959D-01
MO Center= 5.8D-01, 6.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.166435 14 N pz 252 0.158362 12 N pz
Vector 39 Occ=2.000000D+00 E=-4.250945D-01
MO Center= -6.0D-03, -2.5D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.164972 7 C s
Vector 40 Occ=2.000000D+00 E=-4.246436D-01
MO Center= -4.0D-01, -2.8D-01, 6.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.162045 7 C s 250 0.155254 12 N px
Vector 41 Occ=2.000000D+00 E=-4.199621D-01
MO Center= -1.8D-02, -1.2D+00, -3.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.155510 4 C s 513 -0.151464 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.081210D-01
MO Center= 1.1D+00, -7.7D-01, 4.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.158202 18 O s 279 0.154914 13 N px
Vector 43 Occ=2.000000D+00 E=-4.037313D-01
MO Center= -1.4D+00, 5.0D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.188197 12 N py 369 0.167702 16 O s
Vector 44 Occ=2.000000D+00 E=-3.821977D-01
MO Center= 7.0D-01, 3.5D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.143423 5 C py
Vector 45 Occ=2.000000D+00 E=-3.687843D-01
MO Center= -6.8D-01, -1.8D-01, -4.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.154842 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.344168D-01
MO Center= 3.2D-01, 2.4D+00, -4.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.237692 7 C pz 215 0.214062 9 H s
179 0.163472 7 C pz 187 0.153986 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.193498D-01
MO Center= 2.2D-02, 9.7D-02, -3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.163489 5 C px 94 0.153532 4 C px
Vector 48 Occ=2.000000D+00 E=-3.120255D-01
MO Center= -9.0D-02, 8.3D-01, -5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.186049 1 C py 512 -0.172494 21 O py
188 -0.162651 7 C s 182 0.151076 7 C py
Vector 49 Occ=2.000000D+00 E=-2.919038D-01
MO Center= 2.4D-01, 1.4D+00, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.188141 7 C px 225 0.177812 10 H s
Vector 50 Occ=2.000000D+00 E=-2.671086D-01
MO Center= -6.5D-01, -3.1D-01, -7.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.202107 21 O py 514 0.176165 21 O s
516 -0.168280 21 O py
Vector 51 Occ=2.000000D+00 E=-2.509972D-01
MO Center= 6.0D-01, 1.4D-01, 4.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.194340 6 C pz 125 -0.183975 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.204637D-01
MO Center= -4.3D-02, 3.9D-02, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.178647 16 O px 453 0.167325 19 O px
370 -0.166248 16 O px 457 0.156023 19 O px
425 -0.155881 18 O py 257 0.152748 12 N s
Vector 53 Occ=2.000000D+00 E=-2.119274D-01
MO Center= -1.6D+00, 8.6D-01, -3.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -0.246783 2 C px 368 0.231370 16 O pz
339 -0.226709 15 O pz 372 0.215235 16 O pz
343 -0.211512 15 O pz 257 -0.201513 12 N s
364 0.155787 16 O pz 335 -0.152392 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.103216D-01
MO Center= -1.0D+00, -1.4D+00, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.221337 18 O py 429 0.202316 18 O py
286 -0.172617 13 N s 103 -0.161359 4 C py
421 0.152245 18 O py 337 -0.151954 15 O px
Vector 55 Occ=2.000000D+00 E=-2.088694D-01
MO Center= -3.4D-01, -2.8D+00, 6.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.316213 7 C s 426 -0.292699 18 O pz
430 -0.265870 18 O pz 397 0.260595 17 O pz
401 0.239360 17 O pz 422 -0.196729 18 O pz
393 0.174635 17 O pz 101 -0.160541 4 C s
Vector 56 Occ=2.000000D+00 E=-2.077492D-01
MO Center= 2.5D+00, 1.1D+00, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.279273 20 O pz 488 -0.254764 20 O pz
455 0.237745 19 O pz 188 0.231232 7 C s
459 0.218915 19 O pz 315 -0.216347 14 N s
480 -0.187909 20 O pz 451 0.159546 19 O pz
Vector 57 Occ=2.000000D+00 E=-2.041178D-01
MO Center= 1.2D+00, 1.1D+00, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 -0.188022 20 O px 455 -0.177414 19 O pz
486 -0.169172 20 O px 459 -0.163012 19 O pz
484 0.152677 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.945180D-01
MO Center= -1.2D+00, -7.2D-01, 9.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.209025 16 O px 370 0.199801 16 O px
425 -0.182124 18 O py 429 -0.173722 18 O py
338 0.158367 15 O py
Vector 59 Occ=2.000000D+00 E=-1.912078D-01
MO Center= -1.1D+00, -3.0D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.204538 16 O px 370 -0.196988 16 O px
338 -0.182551 15 O py 511 -0.165998 21 O px
342 -0.164860 15 O py 396 0.157749 17 O py
515 -0.157466 21 O px 400 0.150497 17 O py
Vector 60 Occ=2.000000D+00 E=-1.840504D-01
MO Center= 4.1D-02, -5.9D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.187077 21 O px 453 -0.183447 19 O px
457 -0.179892 19 O px 515 0.177091 21 O px
425 -0.155023 18 O py 429 -0.154071 18 O py
Vector 61 Occ=2.000000D+00 E=-1.816041D-01
MO Center= 1.5D+00, 4.5D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.245586 19 O px 457 -0.239822 19 O px
483 0.221379 20 O py 188 -0.204727 7 C s
487 0.196807 20 O py 511 -0.181627 21 O px
515 -0.172014 21 O px 449 -0.166519 19 O px
317 -0.162175 14 N py 460 0.157243 19 O s
Vector 62 Occ=2.000000D+00 E=-1.720367D-01
MO Center= -1.7D-01, -2.0D-01, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.176789 1 C pz 38 0.174369 2 C pz
96 -0.162795 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.121485D-01
MO Center= 1.1D-01, 6.6D-02, 3.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.216238 6 C pz 158 -0.213671 6 C pz
38 0.202669 2 C pz 42 0.196747 2 C pz
96 0.166392 4 C pz 100 0.153673 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.838976D-02
MO Center= -7.7D-01, -9.8D-02, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.222330 1 C pz 13 0.217638 1 C pz
256 -0.200508 12 N pz 9 0.187191 1 C pz
285 0.180828 13 N pz 252 -0.177337 12 N pz
188 0.174018 7 C s 227 -0.170591 10 H s
129 -0.169380 5 C pz 281 0.160500 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.068928D-02
MO Center= 1.2D+00, 1.6D-02, 3.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.812713 7 C s 16 -0.529696 1 C py
101 -0.367049 4 C s 74 -0.354207 3 C py
314 0.287319 14 N pz 43 0.280450 2 C s
45 -0.262158 2 C py 547 -0.260481 23 H s
310 0.251006 14 N pz 102 0.237252 4 C px
Vector 66 Occ=0.000000D+00 E= 7.957518D-02
MO Center= -2.0D-01, 4.8D-02, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -0.860798 2 C px 227 -0.857836 10 H s
257 -0.785881 12 N s 537 -0.720411 22 H s
75 -0.607963 3 C pz 74 0.528770 3 C py
259 0.465429 12 N py 15 0.443404 1 C px
344 0.441522 15 O s 104 0.437151 4 C pz
Vector 67 Occ=0.000000D+00 E= 9.587845D-02
MO Center= 3.9D-02, 2.8D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.165130 7 C s 45 3.008918 2 C py
101 2.957201 4 C s 43 -2.883793 2 C s
44 2.564498 2 C px 74 2.016824 3 C py
14 1.979804 1 C s 227 1.953350 10 H s
16 1.894521 1 C py 207 1.831619 8 H s
Vector 68 Occ=0.000000D+00 E= 1.126480D-01
MO Center= -7.4D-01, 1.4D+00, -1.0D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.458334 7 C s 101 7.498373 4 C s
14 5.604413 1 C s 72 4.774056 3 C s
16 4.550149 1 C py 102 -4.496921 4 C px
45 4.438094 2 C py 74 3.951600 3 C py
190 3.185936 7 C py 130 3.144388 5 C s
Vector 69 Occ=0.000000D+00 E= 1.173796D-01
MO Center= 3.8D-01, 6.0D-01, 9.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -3.395874 11 H s 217 -2.931742 9 H s
227 2.404340 10 H s 547 -2.396726 23 H s
131 2.161391 5 C px 286 1.877611 13 N s
191 1.712327 7 C pz 75 1.700358 3 C pz
207 1.683424 8 H s 315 1.619754 14 N s
Vector 70 Occ=0.000000D+00 E= 1.255209D-01
MO Center= 1.0D+00, 3.2D-01, 1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.081269 11 H s 131 -3.436393 5 C px
207 3.234275 8 H s 547 -3.192884 23 H s
188 2.728361 7 C s 132 2.678650 5 C py
73 -2.236414 3 C px 217 -1.931918 9 H s
315 -1.766397 14 N s 286 -1.685032 13 N s
Vector 71 Occ=0.000000D+00 E= 1.349066D-01
MO Center= -1.2D+00, 7.5D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.176009 10 H s 547 3.929203 23 H s
188 -3.495638 7 C s 74 3.390630 3 C py
75 -3.087790 3 C pz 16 3.051115 1 C py
217 -3.002753 9 H s 537 -2.152462 22 H s
43 -1.860398 2 C s 315 1.702926 14 N s
Vector 72 Occ=0.000000D+00 E= 1.401241D-01
MO Center= 4.8D-02, 1.2D+00, -6.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -4.769816 23 H s 227 4.695756 10 H s
207 -4.493117 8 H s 237 4.305180 11 H s
73 -4.098526 3 C px 131 -3.039347 5 C px
189 2.943813 7 C px 132 2.185853 5 C py
188 -1.800187 7 C s 16 1.411360 1 C py
Vector 73 Occ=0.000000D+00 E= 1.436310D-01
MO Center= -1.5D-01, 6.9D-01, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.439090 9 H s 227 3.371516 10 H s
191 2.474288 7 C pz 188 -2.288773 7 C s
207 2.209035 8 H s 17 -2.170913 1 C pz
315 1.875832 14 N s 43 -1.813858 2 C s
16 1.610841 1 C py 44 1.583727 2 C px
Vector 74 Occ=0.000000D+00 E= 1.540189D-01
MO Center= -3.6D-01, 1.0D+00, -3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.204845 7 C s 257 -9.227948 12 N s
44 -8.339501 2 C px 43 5.325932 2 C s
315 -4.516839 14 N s 16 -3.629602 1 C py
190 -3.206722 7 C py 101 -2.993019 4 C s
73 2.536726 3 C px 45 -2.456355 2 C py
Vector 75 Occ=0.000000D+00 E= 1.669807D-01
MO Center= 9.7D-02, -1.4D+00, 4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -8.999304 13 N s 103 -8.466075 4 C py
161 -3.857647 6 C py 160 -3.258552 6 C px
72 2.640953 3 C s 14 2.591375 1 C s
102 -2.524720 4 C px 547 -2.437177 23 H s
132 2.411389 5 C py 257 -2.408283 12 N s
Vector 76 Occ=0.000000D+00 E= 1.760390D-01
MO Center= 6.0D-01, 4.6D-01, -9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.424062 7 C s 44 -5.327814 2 C px
160 -5.256880 6 C px 315 5.072482 14 N s
101 -5.015863 4 C s 16 -4.344071 1 C py
257 -4.046950 12 N s 14 -3.574912 1 C s
75 2.955775 3 C pz 74 -2.903878 3 C py
Vector 77 Occ=0.000000D+00 E= 1.781232D-01
MO Center= 5.0D-01, -1.2D-01, -5.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.223297 7 C s 45 9.985902 2 C py
16 9.368286 1 C py 160 -9.224823 6 C px
101 8.558770 4 C s 257 -8.106505 12 N s
102 -7.231491 4 C px 15 6.944267 1 C px
44 -6.864274 2 C px 14 6.739958 1 C s
Vector 78 Occ=0.000000D+00 E= 1.881906D-01
MO Center= 1.1D-02, 8.4D-01, 6.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.100022 7 C s 16 -10.544089 1 C py
101 -10.287708 4 C s 44 -8.883667 2 C px
14 -7.707692 1 C s 45 -6.706123 2 C py
190 -5.732825 7 C py 43 5.566509 2 C s
74 -4.962778 3 C py 160 -4.694352 6 C px
Vector 79 Occ=0.000000D+00 E= 1.923419D-01
MO Center= -3.6D-01, 5.3D-01, 4.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.929908 7 C s 101 -9.882498 4 C s
14 -8.941511 1 C s 45 -8.704817 2 C py
16 -7.775211 1 C py 46 -6.653141 2 C pz
190 -6.485035 7 C py 286 6.322254 13 N s
17 6.221615 1 C pz 72 -4.394377 3 C s
Vector 80 Occ=0.000000D+00 E= 1.975715D-01
MO Center= 4.7D-01, 9.8D-01, -2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 4.026178 19 O s 315 -3.836018 14 N s
547 3.516776 23 H s 103 3.511944 4 C py
188 3.157655 7 C s 227 -2.751605 10 H s
317 -2.535426 14 N py 237 2.495345 11 H s
101 -2.466945 4 C s 191 -2.361243 7 C pz
Vector 81 Occ=0.000000D+00 E= 2.050682D-01
MO Center= -3.7D-01, 1.5D+00, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.745782 4 C s 14 -4.698377 1 C s
257 4.479714 12 N s 207 4.360108 8 H s
72 -4.274735 3 C s 190 -4.142373 7 C py
73 3.619831 3 C px 130 -3.423841 5 C s
188 3.420229 7 C s 46 3.372354 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.165888D-01
MO Center= 2.3D-01, 7.8D-02, -3.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.839546 7 C s 101 -7.205386 4 C s
74 -6.603165 3 C py 45 -5.688080 2 C py
14 -5.353610 1 C s 16 -5.128938 1 C py
43 4.553545 2 C s 190 -4.006809 7 C py
15 -3.627813 1 C px 102 3.558604 4 C px
Vector 83 Occ=0.000000D+00 E= 2.202369D-01
MO Center= -4.6D-01, -4.1D-01, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.731042 12 N s 44 -8.652800 2 C px
315 7.874274 14 N s 160 -6.241202 6 C px
73 6.194515 3 C px 344 5.686326 15 O s
74 -5.276356 3 C py 102 -5.231182 4 C px
188 5.018260 7 C s 489 -3.697959 20 O s
Vector 84 Occ=0.000000D+00 E= 2.213183D-01
MO Center= -1.4D+00, 2.1D-01, -4.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.377298 23 H s 73 7.018508 3 C px
188 6.743989 7 C s 15 -5.705754 1 C px
101 -5.699950 4 C s 286 -4.960839 13 N s
160 4.768666 6 C px 72 -4.546840 3 C s
189 4.499878 7 C px 103 -4.273594 4 C py
Vector 85 Occ=0.000000D+00 E= 2.224097D-01
MO Center= 1.8D-01, 2.2D+00, -7.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.701710 7 C s 101 11.456774 4 C s
14 8.777110 1 C s 45 7.520402 2 C py
102 -7.451798 4 C px 16 7.052541 1 C py
43 -6.370231 2 C s 74 5.921650 3 C py
72 5.873271 3 C s 286 -5.315039 13 N s
Vector 86 Occ=0.000000D+00 E= 2.295671D-01
MO Center= 1.3D+00, -7.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -7.796403 5 C px 237 7.622402 11 H s
133 -5.311316 5 C pz 188 5.028242 7 C s
103 -4.669931 4 C py 132 4.349394 5 C py
104 3.707562 4 C pz 45 -3.567237 2 C py
130 -3.534971 5 C s 14 -3.531282 1 C s
Vector 87 Occ=0.000000D+00 E= 2.376453D-01
MO Center= 3.6D-01, 1.2D+00, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.518576 7 C s 101 -10.408983 4 C s
14 -8.865445 1 C s 227 8.454356 10 H s
16 -7.867910 1 C py 74 -7.733510 3 C py
315 7.107984 14 N s 190 -6.622069 7 C py
72 -6.453940 3 C s 191 6.398821 7 C pz
Vector 88 Occ=0.000000D+00 E= 2.386131D-01
MO Center= -4.3D-01, 2.4D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.451968 7 C s 547 4.653947 23 H s
257 4.625797 12 N s 373 -4.055705 16 O s
75 -4.033721 3 C pz 315 -3.606045 14 N s
518 -3.576236 21 O s 160 3.362346 6 C px
207 3.263941 8 H s 489 3.148489 20 O s
Vector 89 Occ=0.000000D+00 E= 2.427623D-01
MO Center= 1.8D-02, -1.8D-01, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.635065 7 C s 16 7.403922 1 C py
75 -6.481926 3 C pz 489 -6.202227 20 O s
74 6.015206 3 C py 315 5.924172 14 N s
101 5.675447 4 C s 257 5.424423 12 N s
344 -5.300072 15 O s 237 -4.494472 11 H s
Vector 90 Occ=0.000000D+00 E= 2.476766D-01
MO Center= -6.6D-02, -3.3D-01, -2.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.098253 7 C s 286 8.577310 13 N s
74 8.338441 3 C py 547 5.145961 23 H s
344 4.970016 15 O s 257 -4.734825 12 N s
103 4.453743 4 C py 15 4.439042 1 C px
402 -4.227224 17 O s 101 4.188001 4 C s
Vector 91 Occ=0.000000D+00 E= 2.488109D-01
MO Center= -2.9D-01, -3.6D-01, -1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.320368 7 C s 45 -13.011421 2 C py
286 -8.415813 13 N s 75 -7.731759 3 C pz
315 7.137507 14 N s 104 6.571416 4 C pz
101 -6.133532 4 C s 431 6.081612 18 O s
103 -5.680720 4 C py 14 -5.312518 1 C s
Vector 92 Occ=0.000000D+00 E= 2.540048D-01
MO Center= 1.5D-01, -5.1D-02, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.656858 7 C s 101 -14.311139 4 C s
45 -13.737229 2 C py 16 -12.119712 1 C py
14 -10.454451 1 C s 102 8.894441 4 C px
103 -8.058345 4 C py 190 -7.560016 7 C py
72 -7.464420 3 C s 286 -6.492430 13 N s
Vector 93 Occ=0.000000D+00 E= 2.599414D-01
MO Center= 4.4D-01, 9.3D-01, -5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.821112 7 C s 16 13.933613 1 C py
315 10.121575 14 N s 101 9.089479 4 C s
74 8.807733 3 C py 43 -8.646221 2 C s
227 7.151089 10 H s 161 -6.889094 6 C py
17 -6.456917 1 C pz 44 6.107941 2 C px
Vector 94 Occ=0.000000D+00 E= 2.654160D-01
MO Center= 2.5D-01, 1.6D-02, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.226987 13 N s 103 7.889403 4 C py
373 7.150249 16 O s 257 -6.584800 12 N s
16 -6.060787 1 C py 74 -5.989632 3 C py
161 5.719346 6 C py 259 -5.574851 12 N py
45 5.545653 2 C py 132 -5.365313 5 C py
Vector 95 Occ=0.000000D+00 E= 2.709930D-01
MO Center= 5.0D-02, 1.3D+00, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.040324 12 N s 373 -6.843065 16 O s
73 -6.095027 3 C px 259 5.073732 12 N py
315 4.413200 14 N s 217 4.144045 9 H s
44 3.924738 2 C px 287 -3.760150 13 N px
431 -3.407723 18 O s 191 -3.255740 7 C pz
Vector 96 Occ=0.000000D+00 E= 2.776177D-01
MO Center= 7.3D-01, 4.5D-02, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.559265 12 N s 402 -8.429372 17 O s
287 8.073011 13 N px 489 -7.707437 20 O s
131 7.589594 5 C px 286 6.797243 13 N s
315 6.320014 14 N s 317 -6.081360 14 N py
74 -5.901557 3 C py 160 -5.867979 6 C px
Vector 97 Occ=0.000000D+00 E= 2.827115D-01
MO Center= 6.1D-02, 9.5D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.450581 7 C s 315 13.174334 14 N s
45 10.805736 2 C py 257 9.238802 12 N s
44 9.082920 2 C px 43 -8.387129 2 C s
16 6.656481 1 C py 160 -6.376646 6 C px
101 5.934990 4 C s 14 5.619045 1 C s
Vector 98 Occ=0.000000D+00 E= 2.873974D-01
MO Center= 1.5D-01, 9.9D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -12.872966 14 N s 16 -11.042139 1 C py
188 10.548671 7 C s 160 8.929747 6 C px
161 8.743923 6 C py 43 8.327663 2 C s
74 -8.206169 3 C py 460 7.047560 19 O s
101 -5.822953 4 C s 317 -5.286948 14 N py
Vector 99 Occ=0.000000D+00 E= 2.892653D-01
MO Center= 2.5D-02, 6.0D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.033195 7 C s 161 9.673254 6 C py
15 8.654784 1 C px 257 6.771509 12 N s
103 5.925587 4 C py 132 -5.803151 5 C py
102 -5.489390 4 C px 344 -4.618713 15 O s
73 4.473283 3 C px 14 4.443189 1 C s
Vector 100 Occ=0.000000D+00 E= 2.983664D-01
MO Center= 2.1D-01, 3.8D-01, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.586365 1 C py 188 -12.017918 7 C s
257 10.931177 12 N s 17 10.544900 1 C pz
74 8.871540 3 C py 104 -8.699895 4 C pz
286 8.661860 13 N s 315 8.506108 14 N s
43 -8.339055 2 C s 162 -7.867798 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.007247D-01
MO Center= 2.5D-02, 3.7D-01, 8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.621600 7 C s 16 -14.766287 1 C py
101 -11.552615 4 C s 286 10.887235 13 N s
74 -10.236903 3 C py 161 10.207631 6 C py
43 9.878385 2 C s 103 9.548002 4 C py
14 -9.345439 1 C s 102 8.906225 4 C px
Vector 102 Occ=0.000000D+00 E= 3.012718D-01
MO Center= 9.2D-02, 1.3D-02, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.497801 7 C s 315 -11.798148 14 N s
45 -10.604811 2 C py 160 10.387695 6 C px
286 8.670383 13 N s 14 -7.251403 1 C s
17 -7.052443 1 C pz 15 -6.474054 1 C px
46 6.274031 2 C pz 102 6.111704 4 C px
Vector 103 Occ=0.000000D+00 E= 3.114373D-01
MO Center= -4.7D-01, 5.4D-01, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 29.739984 2 C px 257 28.397859 12 N s
160 21.401019 6 C px 315 -17.915315 14 N s
188 -15.958024 7 C s 15 -13.025031 1 C px
16 8.820698 1 C py 101 8.219651 4 C s
344 -7.751612 15 O s 74 6.862170 3 C py
Vector 104 Occ=0.000000D+00 E= 3.147393D-01
MO Center= 2.2D-01, -1.9D-01, -6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.829353 4 C py 45 10.383163 2 C py
257 -10.287162 12 N s 286 10.265826 13 N s
188 -9.409796 7 C s 402 -8.048576 17 O s
287 7.706323 13 N px 74 -7.079328 3 C py
373 6.849027 16 O s 102 -6.087486 4 C px
Vector 105 Occ=0.000000D+00 E= 3.174036D-01
MO Center= 4.8D-01, 3.5D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.981764 7 C s 101 -19.985547 4 C s
14 -18.855248 1 C s 16 -18.087108 1 C py
286 17.305771 13 N s 45 -12.805852 2 C py
44 -12.450541 2 C px 74 -11.729340 3 C py
72 -11.603377 3 C s 190 -10.696830 7 C py
Vector 106 Occ=0.000000D+00 E= 3.224536D-01
MO Center= 3.1D-01, 2.9D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.449835 7 C s 45 -19.468196 2 C py
101 -16.952704 4 C s 103 -15.239708 4 C py
161 -14.105975 6 C py 317 12.073542 14 N py
257 12.048833 12 N s 15 -11.501412 1 C px
14 -10.994870 1 C s 132 10.664044 5 C py
Vector 107 Occ=0.000000D+00 E= 3.311414D-01
MO Center= -1.1D-01, -3.1D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.371325 7 C s 16 -9.598772 1 C py
287 -9.334724 13 N px 102 8.744085 4 C px
132 -7.791583 5 C py 431 -7.058419 18 O s
161 6.643921 6 C py 402 5.900676 17 O s
43 4.920347 2 C s 160 4.656460 6 C px
Vector 108 Occ=0.000000D+00 E= 3.340590D-01
MO Center= -1.9D-01, -2.7D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.854227 14 N s 160 9.273119 6 C px
286 6.357218 13 N s 44 5.726285 2 C px
257 5.056844 12 N s 188 4.546501 7 C s
15 -4.225406 1 C px 45 -4.116972 2 C py
227 4.054074 10 H s 46 3.970047 2 C pz
Vector 109 Occ=0.000000D+00 E= 3.372379D-01
MO Center= -1.2D-01, -6.4D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.229953 7 C s 16 13.459570 1 C py
101 12.695403 4 C s 45 8.588370 2 C py
286 8.356499 13 N s 14 8.344022 1 C s
103 8.299378 4 C py 315 -8.162100 14 N s
72 7.274269 3 C s 257 -7.034430 12 N s
Vector 110 Occ=0.000000D+00 E= 3.429098D-01
MO Center= -6.3D-02, -2.5D-01, 9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.166633 7 C s 286 -13.108876 13 N s
45 -13.047657 2 C py 103 -10.844220 4 C py
16 -10.674965 1 C py 101 -10.187739 4 C s
14 -6.863245 1 C s 259 6.440845 12 N py
44 -6.262491 2 C px 43 6.193216 2 C s
Vector 111 Occ=0.000000D+00 E= 3.444894D-01
MO Center= 1.2D-01, -2.7D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -15.993796 12 N s 188 14.042901 7 C s
44 -12.291533 2 C px 16 -10.754383 1 C py
315 -9.864571 14 N s 43 9.430532 2 C s
161 8.452166 6 C py 46 -6.280490 2 C pz
101 -5.446749 4 C s 74 -5.223615 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483733D-01
MO Center= 3.4D-02, 9.5D-02, 8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.268978 7 C s 16 -11.323483 1 C py
45 -10.433771 2 C py 101 -10.245215 4 C s
103 -9.317264 4 C py 15 -8.934385 1 C px
102 8.011526 4 C px 43 7.426215 2 C s
190 -6.405568 7 C py 14 -6.174538 1 C s
Vector 113 Occ=0.000000D+00 E= 3.558354D-01
MO Center= 5.9D-02, 3.5D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -7.450471 6 C px 15 6.818995 1 C px
286 -5.962771 13 N s 161 -5.947949 6 C py
16 5.233295 1 C py 315 5.009504 14 N s
43 -4.196512 2 C s 44 -4.079892 2 C px
257 3.965214 12 N s 132 3.371299 5 C py
Vector 114 Occ=0.000000D+00 E= 3.648917D-01
MO Center= 2.1D-01, -2.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -7.468916 1 C pz 162 7.127235 6 C pz
16 6.819838 1 C py 46 5.591298 2 C pz
75 -4.335933 3 C pz 73 4.314588 3 C px
103 3.827550 4 C py 101 3.786079 4 C s
188 -3.697868 7 C s 133 -2.614695 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.685346D-01
MO Center= 5.0D-02, 1.6D-01, -8.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.515535 7 C s 257 5.253211 12 N s
45 5.250775 2 C py 103 4.061268 4 C py
287 3.875563 13 N px 73 3.802480 3 C px
402 -3.748975 17 O s 315 -3.378443 14 N s
189 2.771846 7 C px 16 2.662490 1 C py
Vector 116 Occ=0.000000D+00 E= 3.720063D-01
MO Center= -4.5D-01, 3.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.233606 7 C s 44 -8.828008 2 C px
257 -6.199983 12 N s 286 -6.030463 13 N s
317 -4.861977 14 N py 460 4.493861 19 O s
43 4.383198 2 C s 489 -4.307391 20 O s
16 -4.106445 1 C py 46 -3.744691 2 C pz
Vector 117 Occ=0.000000D+00 E= 3.779154D-01
MO Center= 2.2D-01, -4.6D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 45.235310 7 C s 101 -23.568499 4 C s
16 -21.251166 1 C py 14 -18.878332 1 C s
45 -16.707421 2 C py 72 -13.432217 3 C s
102 12.991824 4 C px 130 -10.694214 5 C s
74 -10.465609 3 C py 190 -10.395555 7 C py
Vector 118 Occ=0.000000D+00 E= 3.819396D-01
MO Center= 5.2D-01, 9.0D-02, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.157890 7 C s 46 -5.969700 2 C pz
161 -5.639683 6 C py 17 5.093989 1 C pz
45 -4.777268 2 C py 257 -4.558545 12 N s
104 4.413090 4 C pz 315 4.266354 14 N s
14 -4.074891 1 C s 44 -3.824659 2 C px
Vector 119 Occ=0.000000D+00 E= 3.894634D-01
MO Center= -1.8D-01, -1.7D-01, 7.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.349597 7 C s 103 10.911429 4 C py
132 -10.341924 5 C py 45 9.349765 2 C py
160 7.870198 6 C px 161 7.571744 6 C py
131 -7.433469 5 C px 101 6.838506 4 C s
44 6.033224 2 C px 287 -5.887044 13 N px
Vector 120 Occ=0.000000D+00 E= 3.946176D-01
MO Center= 1.2D-01, -1.6D-01, -9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.004092 7 C s 74 -11.301871 3 C py
16 -10.206275 1 C py 101 -9.112116 4 C s
15 -7.048370 1 C px 72 -6.813242 3 C s
160 6.035781 6 C px 259 -5.635273 12 N py
315 -5.634561 14 N s 14 -5.522307 1 C s
Vector 121 Occ=0.000000D+00 E= 4.005348D-01
MO Center= -3.5D-01, -5.6D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.074829 12 N s 103 8.825080 4 C py
132 -7.849041 5 C py 188 -7.398496 7 C s
161 5.477213 6 C py 73 4.430152 3 C px
287 3.697200 13 N px 402 -3.584674 17 O s
17 3.566421 1 C pz 16 3.518017 1 C py
Vector 122 Occ=0.000000D+00 E= 4.089349D-01
MO Center= -6.2D-01, 3.7D-02, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -10.250099 2 C py 188 8.335046 7 C s
317 6.091241 14 N py 15 -6.050204 1 C px
103 -5.947343 4 C py 14 -5.350752 1 C s
160 5.301912 6 C px 260 5.163147 12 N pz
259 4.798138 12 N py 489 4.491251 20 O s
Vector 123 Occ=0.000000D+00 E= 4.103021D-01
MO Center= -1.7D-01, -1.8D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.904202 7 C s 45 -9.057061 2 C py
315 8.401651 14 N s 101 -8.210916 4 C s
46 7.537318 2 C pz 14 -7.519402 1 C s
73 7.311615 3 C px 72 -6.280463 3 C s
75 -6.250305 3 C pz 547 6.115912 23 H s
Vector 124 Occ=0.000000D+00 E= 4.165062D-01
MO Center= -2.4D-01, 9.4D-02, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.947352 7 C s 257 -8.662279 12 N s
132 -8.333333 5 C py 45 7.898989 2 C py
317 -6.909973 14 N py 103 6.784491 4 C py
161 6.627840 6 C py 160 6.376370 6 C px
101 6.260960 4 C s 14 6.260587 1 C s
Vector 125 Occ=0.000000D+00 E= 4.193169D-01
MO Center= 5.7D-01, -4.1D-01, -2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.191332 7 C s 15 9.429798 1 C px
16 8.170456 1 C py 257 7.993706 12 N s
101 7.435781 4 C s 14 6.951661 1 C s
131 6.639392 5 C px 237 -5.639587 11 H s
43 -5.114875 2 C s 74 4.689957 3 C py
Vector 126 Occ=0.000000D+00 E= 4.224592D-01
MO Center= 5.4D-02, -2.3D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.683443 7 C s 287 -11.880952 13 N px
102 10.364565 4 C px 16 -9.713675 1 C py
431 -7.787734 18 O s 14 -6.765748 1 C s
101 -6.460694 4 C s 402 6.282778 17 O s
72 -5.639195 3 C s 131 -5.155947 5 C px
Vector 127 Occ=0.000000D+00 E= 4.271249D-01
MO Center= 2.6D-01, -1.2D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.226835 2 C pz 160 -6.786001 6 C px
257 6.570901 12 N s 17 -6.546487 1 C pz
74 -6.456445 3 C py 132 6.210919 5 C py
161 -5.690034 6 C py 131 5.638413 5 C px
259 -5.078692 12 N py 286 4.408686 13 N s
Vector 128 Occ=0.000000D+00 E= 4.326034D-01
MO Center= -4.9D-01, -3.2D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.228741 7 C s 257 -8.461062 12 N s
104 -6.603900 4 C pz 43 6.319836 2 C s
45 -6.118335 2 C py 160 5.148285 6 C px
15 -5.016418 1 C px 103 -4.859039 4 C py
184 4.819732 7 C s 289 4.236561 13 N pz
Vector 129 Occ=0.000000D+00 E= 4.352163D-01
MO Center= -3.0D-01, 1.1D+00, -9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.360475 7 C s 45 -10.277122 2 C py
101 -8.437931 4 C s 44 -8.124064 2 C px
15 7.346679 1 C px 104 6.846238 4 C pz
286 6.555918 13 N s 258 5.535842 12 N px
14 -5.516537 1 C s 160 -5.157180 6 C px
Vector 130 Occ=0.000000D+00 E= 4.411998D-01
MO Center= 3.6D-01, 4.8D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.925997 7 C s 16 23.037953 1 C py
101 14.067360 4 C s 43 -11.423983 2 C s
162 7.885021 6 C pz 102 -7.568865 4 C px
14 7.233025 1 C s 45 7.067930 2 C py
74 6.616142 3 C py 17 -6.518066 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.426336D-01
MO Center= 7.6D-01, 1.2D-01, 8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.712782 6 C px 15 12.555039 1 C px
44 -9.875372 2 C px 316 8.927815 14 N px
188 -7.342318 7 C s 45 6.547462 2 C py
257 -5.331863 12 N s 131 4.646420 5 C px
547 -4.586896 23 H s 155 4.327283 6 C s
Vector 132 Occ=0.000000D+00 E= 4.449995D-01
MO Center= -3.7D-01, 3.7D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.075065 1 C py 161 -8.679118 6 C py
317 7.371389 14 N py 547 -5.698712 23 H s
460 -4.771292 19 O s 101 4.517773 4 C s
15 -4.285182 1 C px 72 3.878920 3 C s
216 -3.723929 9 H s 132 3.679193 5 C py
Vector 133 Occ=0.000000D+00 E= 4.484144D-01
MO Center= 2.9D-01, -3.7D-01, -8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.141571 7 C s 16 20.122339 1 C py
101 18.161103 4 C s 131 -15.682802 5 C px
44 14.214698 2 C px 73 -12.878818 3 C px
43 -12.578471 2 C s 74 11.038565 3 C py
14 10.452562 1 C s 45 9.960457 2 C py
Vector 134 Occ=0.000000D+00 E= 4.566461D-01
MO Center= -5.1D-01, 8.4D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.018245 1 C px 317 -9.884379 14 N py
103 8.482387 4 C py 132 -7.685589 5 C py
344 7.290023 15 O s 161 6.998106 6 C py
489 -6.439115 20 O s 460 6.240442 19 O s
373 -5.630689 16 O s 189 -5.328880 7 C px
Vector 135 Occ=0.000000D+00 E= 4.589858D-01
MO Center= -4.1D-01, 2.9D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.717784 7 C s 16 -16.636458 1 C py
101 -16.115462 4 C s 14 -11.205090 1 C s
72 -9.781808 3 C s 74 -9.683068 3 C py
43 8.419507 2 C s 104 7.913423 4 C pz
102 7.831069 4 C px 286 7.378116 13 N s
Vector 136 Occ=0.000000D+00 E= 4.625341D-01
MO Center= -4.8D-01, -7.2D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.607463 7 C s 15 7.043457 1 C px
44 -6.905719 2 C px 160 -6.760999 6 C px
103 -6.572158 4 C py 73 6.004632 3 C px
101 -5.686127 4 C s 288 5.291175 13 N py
45 -4.548731 2 C py 259 4.482737 12 N py
Vector 137 Occ=0.000000D+00 E= 4.668647D-01
MO Center= 2.8D-02, 2.9D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.497030 7 C s 45 -15.231999 2 C py
14 -7.672242 1 C s 162 6.369802 6 C pz
102 6.135395 4 C px 160 5.725837 6 C px
17 -5.603705 1 C pz 101 -5.489768 4 C s
46 5.412344 2 C pz 190 -5.188354 7 C py
Vector 138 Occ=0.000000D+00 E= 4.693270D-01
MO Center= -2.4D-01, -4.7D-02, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.201590 7 C s 45 -10.132045 2 C py
316 5.997099 14 N px 103 -5.259184 4 C py
101 -5.200750 4 C s 16 -5.054999 1 C py
160 -4.571647 6 C px 131 4.462579 5 C px
258 -4.277796 12 N px 75 3.772038 3 C pz
Vector 139 Occ=0.000000D+00 E= 4.698675D-01
MO Center= 2.1D-01, 2.3D-03, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -11.476727 5 C py 188 11.448356 7 C s
103 10.803192 4 C py 16 -10.538903 1 C py
74 -10.322861 3 C py 161 9.612772 6 C py
17 8.732689 1 C pz 46 -8.525850 2 C pz
162 -7.026701 6 C pz 43 7.000043 2 C s
Vector 140 Occ=0.000000D+00 E= 4.811711D-01
MO Center= 4.6D-01, 6.6D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -14.951574 5 C py 161 13.946117 6 C py
103 13.664794 4 C py 317 -13.199077 14 N py
188 -8.193141 7 C s 489 -7.730731 20 O s
257 6.537410 12 N s 74 -6.486682 3 C py
344 -5.766406 15 O s 258 -5.736382 12 N px
Vector 141 Occ=0.000000D+00 E= 4.850943D-01
MO Center= -5.2D-01, -3.3D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -10.930747 1 C px 44 10.877995 2 C px
161 -6.576215 6 C py 315 5.765164 14 N s
317 5.699103 14 N py 16 5.459482 1 C py
258 -5.031285 12 N px 191 5.012878 7 C pz
17 -4.775228 1 C pz 460 -4.649570 19 O s
Vector 142 Occ=0.000000D+00 E= 4.900659D-01
MO Center= -4.7D-02, -2.8D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.499371 4 C py 74 -8.755114 3 C py
188 8.692697 7 C s 160 7.218531 6 C px
132 -6.793279 5 C py 73 6.704235 3 C px
288 -6.620668 13 N py 97 6.509937 4 C s
131 -6.189497 5 C px 316 -5.539586 14 N px
Vector 143 Occ=0.000000D+00 E= 4.945206D-01
MO Center= 1.7D-01, -3.5D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.372642 7 C s 103 8.615489 4 C py
45 8.449350 2 C py 16 8.022829 1 C py
288 -7.614958 13 N py 15 7.370033 1 C px
489 -7.300438 20 O s 101 7.126281 4 C s
315 7.097904 14 N s 257 6.139002 12 N s
Vector 144 Occ=0.000000D+00 E= 5.006727D-01
MO Center= -2.5D-01, -1.2D+00, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -11.303050 2 C py 188 8.269669 7 C s
74 8.248432 3 C py 259 5.952771 12 N py
257 -5.902154 12 N s 103 -5.866513 4 C py
16 -5.022872 1 C py 344 4.624162 15 O s
68 -4.560019 3 C s 97 4.557195 4 C s
center of mass
--------------
x = 0.03284328 y = -0.04830202 z = 0.08195884
moments of inertia (a.u.)
------------------
3773.657542951464 -131.501712679193 -515.845827596229
-131.501712679193 3585.075059810064 256.388304226771
-515.845827596229 256.388304226771 6560.110650995737
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.177327 -1.760128 -1.760128 3.342928
1 0 1 0 0.990337 0.361904 0.361904 0.266528
1 0 0 1 -0.415398 -4.033395 -4.033395 7.651392
2 2 0 0 -106.059599 -861.047364 -861.047364 1616.035130
2 1 1 0 -0.870612 -35.927533 -35.927533 70.984455
2 1 0 1 -3.527095 -135.265310 -135.265310 267.003525
2 0 2 0 -102.064983 -925.285773 -925.285773 1748.506563
2 0 1 1 -0.294595 67.042119 67.042119 -134.378833
2 0 0 2 -74.377179 -144.181687 -144.181687 213.986195
Line search:
step= 1.00 grad=-1.2D-03 hess= 2.3D-04 energy= -960.256782 mode=downhill
new step= 2.71 predicted energy= -960.257439
--------
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 C 6.0000 0.18455729 1.34619257 -0.04462430
2 C 6.0000 -1.02361462 0.66969077 -0.15561018
3 C 6.0000 -1.12788072 -0.81268069 -0.39821889
4 C 6.0000 0.02600479 -1.47200080 0.26971228
5 C 6.0000 1.20863575 -0.83431170 0.43027359
6 C 6.0000 1.33237161 0.53965344 0.16334030
7 C 6.0000 0.26574206 2.83574189 -0.23026738
8 H 1.0000 1.12287324 3.08580593 -0.84801314
9 H 1.0000 0.35309694 3.35196786 0.72511023
10 H 1.0000 -0.63635228 3.19962374 -0.72042507
11 H 1.0000 2.06327836 -1.37091524 0.81279973
12 N 7.0000 -2.25333731 1.37341776 -0.24940762
13 N 7.0000 -0.09261847 -2.84351847 0.64069253
14 N 7.0000 2.65479490 1.06027349 0.29547479
15 O 8.0000 -3.16343153 0.83300594 -0.88802992
16 O 8.0000 -2.40043832 2.46513109 0.30467281
17 O 8.0000 0.89458606 -3.46300068 1.03223467
18 O 8.0000 -1.20523144 -3.34601338 0.56433555
19 O 8.0000 2.82708460 2.28004762 0.34989415
20 O 8.0000 3.58536377 0.25243880 0.36513683
21 O 8.0000 -1.05269570 -1.15052709 -1.79533694
22 H 1.0000 -1.63523887 -0.52627206 -2.22803010
23 H 1.0000 -2.06985780 -1.18787445 -0.00125710
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.1210815898
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.6042605555 0.5403036754 4.1921531349
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.86851E-07
Largest S eigenvalue : 6.93507E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.87D-07 1.05D-06 1.43D-06 1.60D-06 3.49D-06 6.94D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 76718.0
Time prior to 1st pass: 76718.0
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685069
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2407147975 -2.23D+03 1.61D-03 1.06D-01 77079.9
d= 0,ls=0.0,diis 2 -960.2568953461 -1.62D-02 2.14D-04 2.99D-03 77423.1
d= 0,ls=0.0,diis 3 -960.2563723858 5.23D-04 1.34D-04 1.02D-02 77765.6
d= 0,ls=0.0,diis 4 -960.2572965023 -9.24D-04 4.09D-05 4.92D-04 78109.0
d= 0,ls=0.0,diis 5 -960.2573399824 -4.35D-05 1.76D-05 7.68D-05 78452.2
d= 0,ls=0.0,diis 6 -960.2573480177 -8.04D-06 6.83D-06 8.74D-06 78792.8
d= 0,ls=0.0,diis 7 -960.2573489735 -9.56D-07 2.54D-06 1.60D-06 79135.4
Total DFT energy = -960.257348973540
One electron energy = -3858.499925565533
Coulomb energy = 1746.324880164945
Exchange-Corr. energy = -120.203385162738
Nuclear repulsion energy = 1272.121081589786
Numeric. integr. density = 125.999982617948
Total iterative time = 2417.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011788D+01
MO Center= 2.7D-01, 2.8D+00, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565134 7 C s 176 -0.454903 7 C s
Vector 18 Occ=2.000000D+00 E=-1.143838D+00
MO Center= -1.6D+00, -3.2D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.305104 12 N s 278 0.248199 13 N s
365 0.204849 16 O s 336 0.204236 15 O s
423 0.170487 18 O s 394 0.160215 17 O s
Vector 19 Occ=2.000000D+00 E=-1.143578D+00
MO Center= -1.1D+00, -1.3D+00, 3.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.305399 13 N s 249 0.245328 12 N s
423 -0.210060 18 O s 394 -0.199200 17 O s
365 0.166226 16 O s 336 0.165941 15 O s
Vector 20 Occ=2.000000D+00 E=-1.137906D+00
MO Center= 2.9D+00, 1.2D+00, 3.3D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391945 14 N s 452 0.264142 19 O s
481 0.261522 20 O s 456 0.151989 19 O s
Vector 21 Occ=2.000000D+00 E=-9.634531D-01
MO Center= -2.2D+00, 8.7D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.328080 16 O s 336 0.316817 15 O s
369 -0.226010 16 O s 340 0.219747 15 O s
Vector 22 Occ=2.000000D+00 E=-9.613407D-01
MO Center= -3.9D-01, -2.6D+00, 6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.338899 17 O s 423 -0.326881 18 O s
398 0.241852 17 O s 427 -0.231377 18 O s
279 0.192692 13 N px
Vector 23 Occ=2.000000D+00 E=-9.572854D-01
MO Center= 3.0D+00, 1.2D+00, 3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.355862 19 O s 481 0.354772 20 O s
456 -0.258243 19 O s 485 0.254148 20 O s
309 -0.196126 14 N py
Vector 24 Occ=2.000000D+00 E=-9.454839D-01
MO Center= -1.2D+00, -8.7D-01, -1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.475686 21 O s 514 0.315370 21 O s
64 0.165424 3 C s 506 -0.161293 21 O s
Vector 25 Occ=2.000000D+00 E=-8.106758D-01
MO Center= 3.0D-01, 2.0D-01, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.238694 6 C s 6 -0.217223 1 C s
35 -0.190988 2 C s 122 -0.185800 5 C s
93 -0.177817 4 C s
Vector 26 Occ=2.000000D+00 E=-7.499946D-01
MO Center= -3.6D-01, -4.0D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.263540 4 C s 35 0.204803 2 C s
6 0.169264 1 C s 122 -0.164947 5 C s
Vector 27 Occ=2.000000D+00 E=-7.362907D-01
MO Center= 4.4D-01, 2.3D-01, 6.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.252778 6 C s 35 -0.179909 2 C s
93 -0.152590 4 C s
Vector 28 Occ=2.000000D+00 E=-6.684128D-01
MO Center= 8.1D-02, 1.6D+00, -9.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.297415 7 C s 6 -0.218252 1 C s
Vector 29 Occ=2.000000D+00 E=-6.327159D-01
MO Center= 3.0D-01, -4.9D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.204225 13 N s 307 -0.170038 14 N s
122 0.153115 5 C s
Vector 30 Occ=2.000000D+00 E=-6.100511D-01
MO Center= -1.7D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.316035 3 C s 122 0.272526 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746783D-01
MO Center= 9.4D-02, 8.9D-01, -5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.277501 7 C s 6 -0.217518 1 C s
Vector 32 Occ=2.000000D+00 E=-4.992896D-01
MO Center= -1.5D-01, 1.0D+00, -8.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.213628 12 N s 307 -0.198154 14 N s
340 -0.189274 15 O s 336 -0.178123 15 O s
485 0.165935 20 O s 481 0.163350 20 O s
369 -0.161811 16 O s 151 0.160505 6 C s
365 -0.155946 16 O s 35 -0.155113 2 C s
Vector 33 Occ=2.000000D+00 E=-4.899934D-01
MO Center= -8.1D-03, -5.3D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.173503 13 N s 369 -0.163971 16 O s
93 0.163308 4 C s 456 -0.161532 19 O s
365 -0.152734 16 O s 452 -0.151817 19 O s
307 0.150524 14 N s
Vector 34 Occ=2.000000D+00 E=-4.672077D-01
MO Center= 1.5D-01, -1.6D+00, 4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.196058 18 O s 398 0.189544 17 O s
394 0.183426 17 O s 423 0.181161 18 O s
278 -0.177792 13 N s 280 0.169147 13 N py
424 -0.153698 18 O px
Vector 35 Occ=2.000000D+00 E=-4.541125D-01
MO Center= -7.5D-01, 1.8D-01, -2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.135434 7 C s 252 -0.127604 12 N pz
Vector 36 Occ=2.000000D+00 E=-4.388954D-01
MO Center= 1.2D+00, -3.0D-02, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.249882 7 C s 310 -0.229800 14 N pz
16 -0.185277 1 C py
Vector 37 Occ=2.000000D+00 E=-4.368969D-01
MO Center= -5.7D-01, -1.2D-01, 4.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.187777 12 N pz 281 -0.172864 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.278114D-01
MO Center= 9.7D-02, 8.3D-01, 9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.172823 12 N pz 310 0.172249 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.245759D-01
MO Center= 5.1D-01, -3.6D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.202732 7 C s 485 0.163649 20 O s
Vector 40 Occ=2.000000D+00 E=-4.240555D-01
MO Center= -3.8D-01, -2.6D-01, 1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.180868 7 C s 250 -0.164427 12 N px
Vector 41 Occ=2.000000D+00 E=-4.176788D-01
MO Center= 1.3D-01, -1.1D+00, -8.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.162832 21 O pz 93 0.150580 4 C s
Vector 42 Occ=2.000000D+00 E=-4.072653D-01
MO Center= 1.2D+00, -6.7D-01, 4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.160924 14 N py 456 0.160611 19 O s
427 0.153729 18 O s
Vector 43 Occ=2.000000D+00 E=-4.060503D-01
MO Center= -1.5D+00, 1.7D-01, -2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.181420 12 N py 369 0.156719 16 O s
68 -0.151070 3 C s
Vector 44 Occ=2.000000D+00 E=-3.822923D-01
MO Center= 7.1D-01, 3.6D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.141192 5 C py 182 -0.130951 7 C py
Vector 45 Occ=2.000000D+00 E=-3.699089D-01
MO Center= -6.1D-01, -1.3D-01, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.142964 3 C pz 66 -0.139591 3 C py
Vector 46 Occ=2.000000D+00 E=-3.346763D-01
MO Center= 3.1D-01, 2.5D+00, 1.6D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.248595 7 C pz 215 0.214894 9 H s
179 0.170835 7 C pz 187 0.161837 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.189097D-01
MO Center= 2.2D-02, 4.2D-02, -3.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.158620 5 C px
Vector 48 Occ=2.000000D+00 E=-3.098049D-01
MO Center= -8.0D-02, 7.9D-01, -4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197457 1 C py 182 -0.169831 7 C py
188 0.169210 7 C s 512 0.163533 21 O py
Vector 49 Occ=2.000000D+00 E=-2.916446D-01
MO Center= 1.8D-01, 1.5D+00, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.197170 7 C px 225 0.180120 10 H s
Vector 50 Occ=2.000000D+00 E=-2.672617D-01
MO Center= -6.0D-01, -3.4D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.180396 21 O py 514 0.175270 21 O s
Vector 51 Occ=2.000000D+00 E=-2.514426D-01
MO Center= 5.8D-01, 1.5D-01, 4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.192794 6 C pz 125 0.181238 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.206365D-01
MO Center= -4.8D-01, 3.0D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.190629 16 O px 370 -0.176865 16 O px
257 0.165541 12 N s 453 0.157080 19 O px
337 -0.152168 15 O px
Vector 53 Occ=2.000000D+00 E=-2.125595D-01
MO Center= -1.9D+00, 1.3D+00, -1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.245818 2 C px 368 -0.241381 16 O pz
339 0.232930 15 O pz 372 -0.225497 16 O pz
343 0.217178 15 O pz 257 0.207232 12 N s
364 -0.162497 16 O pz 335 0.156505 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.101537D-01
MO Center= -1.1D+00, -1.4D+00, 1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.222234 18 O py 429 0.203014 18 O py
396 0.172498 17 O py 338 0.165275 15 O py
400 0.156038 17 O py 342 0.155693 15 O py
286 -0.155030 13 N s 337 -0.154956 15 O px
421 0.153207 18 O py
Vector 55 Occ=2.000000D+00 E=-2.077093D-01
MO Center= 4.3D-01, -2.3D+00, 6.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.417494 7 C s 426 0.261731 18 O pz
397 -0.256217 17 O pz 430 0.238047 18 O pz
401 -0.234846 17 O pz 101 0.204378 4 C s
422 0.175761 18 O pz 393 -0.172056 17 O pz
45 0.166794 2 C py 16 0.162114 1 C py
Vector 56 Occ=2.000000D+00 E=-2.072021D-01
MO Center= 2.2D+00, 7.7D-02, 4.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.262408 20 O pz 488 0.239664 20 O pz
455 -0.226620 19 O pz 459 -0.208876 19 O pz
315 0.191957 14 N s 480 0.176496 20 O pz
451 -0.152196 19 O pz
Vector 57 Occ=2.000000D+00 E=-2.036854D-01
MO Center= 1.6D+00, 9.0D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.212085 20 O px 486 0.191682 20 O px
188 0.158596 7 C s 483 0.157362 20 O py
487 0.154389 20 O py 455 0.152588 19 O pz
Vector 58 Occ=2.000000D+00 E=-1.947595D-01
MO Center= -1.8D+00, 5.8D-01, 3.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.279388 16 O px 370 -0.268255 16 O px
338 -0.200980 15 O py 362 -0.189362 16 O px
342 -0.180207 15 O py
Vector 59 Occ=2.000000D+00 E=-1.924240D-01
MO Center= -6.1D-01, -1.2D+00, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.217409 21 O px 515 0.203515 21 O px
512 0.154720 21 O py 396 -0.150376 17 O py
Vector 60 Occ=2.000000D+00 E=-1.831987D-01
MO Center= 7.6D-01, -4.2D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.228084 19 O px 457 0.223417 19 O px
317 0.182802 14 N py 425 0.165690 18 O py
429 0.165393 18 O py 287 0.161338 13 N px
132 0.161328 5 C py 460 -0.159372 19 O s
483 -0.157764 20 O py 449 0.155051 19 O px
Vector 61 Occ=2.000000D+00 E=-1.815607D-01
MO Center= 9.5D-01, -2.1D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.257316 7 C s 453 0.208248 19 O px
457 0.203115 19 O px 483 -0.189975 20 O py
511 0.174863 21 O px 487 -0.168419 20 O py
515 0.165763 21 O px 516 0.154422 21 O py
512 0.151069 21 O py
Vector 62 Occ=2.000000D+00 E=-1.727975D-01
MO Center= -1.9D-01, -1.3D-01, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.181726 1 C pz 38 0.179080 2 C pz
96 -0.163173 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.114413D-01
MO Center= 1.5D-01, 5.0D-02, 4.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219145 6 C pz 158 -0.217995 6 C pz
38 0.199722 2 C pz 42 0.190922 2 C pz
96 0.168355 4 C pz 100 0.159153 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.902467D-02
MO Center= -8.5D-01, 6.9D-02, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.219233 1 C pz 17 0.217861 1 C pz
256 -0.206405 12 N pz 9 0.188852 1 C pz
227 -0.186720 10 H s 252 -0.182674 12 N pz
285 0.166236 13 N pz 129 -0.164373 5 C pz
188 0.157822 7 C s 372 0.156576 16 O pz
Vector 65 Occ=0.000000D+00 E= 3.117058D-02
MO Center= 1.3D+00, -9.6D-02, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.791550 7 C s 16 -0.504396 1 C py
74 -0.402470 3 C py 101 -0.391200 4 C s
45 -0.302247 2 C py 43 0.301248 2 C s
314 0.287904 14 N pz 547 -0.275274 23 H s
102 0.265782 4 C px 310 0.251761 14 N pz
Vector 66 Occ=0.000000D+00 E= 7.966189D-02
MO Center= -1.5D-01, 3.8D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -0.772440 10 H s 537 -0.660919 22 H s
44 -0.656864 2 C px 75 -0.644477 3 C pz
74 0.631313 3 C py 257 -0.574688 12 N s
15 0.452358 1 C px 547 0.449766 23 H s
16 0.437662 1 C py 104 0.426967 4 C pz
Vector 67 Occ=0.000000D+00 E= 9.669691D-02
MO Center= -4.5D-02, 2.9D+00, -8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.044812 7 C s 45 -3.139594 2 C py
43 2.810492 2 C s 101 -2.759394 4 C s
74 -2.059531 3 C py 44 -2.038501 2 C px
227 -1.898189 10 H s 207 -1.743335 8 H s
217 -1.533194 9 H s 286 1.428322 13 N s
Vector 68 Occ=0.000000D+00 E= 1.126620D-01
MO Center= -1.0D+00, 1.0D+00, -9.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.451305 7 C s 101 -7.192830 4 C s
72 -4.827621 3 C s 102 4.726081 4 C px
14 -4.541641 1 C s 45 -4.513987 2 C py
74 -3.807383 3 C py 16 -3.747648 1 C py
130 -3.267949 5 C s 73 3.087230 3 C px
Vector 69 Occ=0.000000D+00 E= 1.178271D-01
MO Center= 2.9D-01, 1.0D+00, 7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.330558 9 H s 237 2.999395 11 H s
227 -2.640038 10 H s 547 2.230564 23 H s
191 -2.053834 7 C pz 207 -2.030671 8 H s
131 -1.885888 5 C px 75 -1.742284 3 C pz
286 -1.732089 13 N s 74 1.723611 3 C py
Vector 70 Occ=0.000000D+00 E= 1.254883D-01
MO Center= 1.2D+00, 3.0D-02, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.533221 11 H s 131 -3.865977 5 C px
188 3.730868 7 C s 547 -3.178838 23 H s
207 2.952415 8 H s 132 2.930074 5 C py
73 -2.108120 3 C px 315 -2.031742 14 N s
286 -1.984668 13 N s 103 -1.974973 4 C py
Vector 71 Occ=0.000000D+00 E= 1.345299D-01
MO Center= -1.4D+00, 5.6D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -4.449463 23 H s 188 3.986648 7 C s
74 -3.696425 3 C py 227 -3.677975 10 H s
75 3.240066 3 C pz 16 -3.206062 1 C py
217 2.984114 9 H s 43 2.238144 2 C s
537 2.236069 22 H s 73 -1.916807 3 C px
Vector 72 Occ=0.000000D+00 E= 1.409166D-01
MO Center= 1.8D-01, 1.7D+00, -8.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.133982 10 H s 207 4.593038 8 H s
547 4.259668 23 H s 237 -4.088336 11 H s
73 3.676616 3 C px 189 -3.036380 7 C px
131 2.835135 5 C px 132 -2.117679 5 C py
188 1.976787 7 C s 103 1.505985 4 C py
Vector 73 Occ=0.000000D+00 E= 1.449492D-01
MO Center= -1.7D-01, 4.9D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.455464 9 H s 227 3.172539 10 H s
191 2.524027 7 C pz 17 -2.134404 1 C pz
207 2.076180 8 H s 237 1.595884 11 H s
315 1.516493 14 N s 46 1.411094 2 C pz
159 -1.265132 6 C s 43 -1.186826 2 C s
Vector 74 Occ=0.000000D+00 E= 1.539130D-01
MO Center= -3.2D-01, 1.1D+00, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.991093 12 N s 188 8.947521 7 C s
44 -7.934244 2 C px 43 5.159733 2 C s
315 -4.267004 14 N s 190 -2.740754 7 C py
73 2.640569 3 C px 101 -2.566124 4 C s
16 -2.434075 1 C py 159 2.391946 6 C s
Vector 75 Occ=0.000000D+00 E= 1.667132D-01
MO Center= 1.1D-01, -1.4D+00, 4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -8.907361 13 N s 103 -8.615240 4 C py
161 -4.085970 6 C py 160 -3.612209 6 C px
132 2.486934 5 C py 102 -2.438121 4 C px
547 -2.401325 23 H s 72 2.378765 3 C s
14 2.319937 1 C s 97 2.187760 4 C s
Vector 76 Occ=0.000000D+00 E= 1.765041D-01
MO Center= 5.0D-01, 4.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.128782 7 C s 44 5.784690 2 C px
160 5.505229 6 C px 315 -5.180638 14 N s
257 4.810971 12 N s 101 4.594590 4 C s
16 3.431930 1 C py 75 -3.175250 3 C pz
74 3.104969 3 C py 207 -2.710144 8 H s
Vector 77 Occ=0.000000D+00 E= 1.785028D-01
MO Center= 4.5D-01, -1.9D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.417672 7 C s 45 10.784518 2 C py
16 9.348052 1 C py 101 9.021715 4 C s
160 -8.826672 6 C px 102 -7.739717 4 C px
257 -7.582990 12 N s 15 7.403146 1 C px
14 6.308292 1 C s 44 -6.211079 2 C px
Vector 78 Occ=0.000000D+00 E= 1.888161D-01
MO Center= -7.0D-02, 8.2D-01, 8.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.623200 7 C s 101 -8.774164 4 C s
16 -8.553448 1 C py 44 -8.318444 2 C px
45 -5.381417 2 C py 43 5.040576 2 C s
74 -4.986998 3 C py 14 -4.828899 1 C s
160 -4.750645 6 C px 190 -4.277347 7 C py
Vector 79 Occ=0.000000D+00 E= 1.929572D-01
MO Center= -7.4D-02, 6.5D-01, -5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.566378 7 C s 101 -10.870793 4 C s
45 -9.482620 2 C py 14 -8.182895 1 C s
16 -7.742859 1 C py 286 6.718354 13 N s
190 -6.712732 7 C py 46 -6.591816 2 C pz
17 5.844765 1 C pz 74 -4.859080 3 C py
Vector 80 Occ=0.000000D+00 E= 1.980194D-01
MO Center= 4.0D-01, 1.0D+00, -2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 3.980856 19 O s 103 3.904689 4 C py
315 -3.644109 14 N s 547 3.309816 23 H s
227 -2.914273 10 H s 161 2.745886 6 C py
317 -2.645678 14 N py 191 -2.498378 7 C pz
237 2.493920 11 H s 286 2.488997 13 N s
Vector 81 Occ=0.000000D+00 E= 2.058625D-01
MO Center= -4.9D-01, 1.4D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.269906 4 C s 72 4.784874 3 C s
207 -4.671560 8 H s 14 4.648262 1 C s
73 -4.224553 3 C px 190 4.088265 7 C py
130 3.601154 5 C s 46 -3.558668 2 C pz
188 -3.454239 7 C s 74 3.186108 3 C py
Vector 82 Occ=0.000000D+00 E= 2.161197D-01
MO Center= 2.2D-01, -4.8D-02, -8.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.582669 7 C s 101 -7.961584 4 C s
74 -7.702769 3 C py 45 -6.145960 2 C py
16 -5.201091 1 C py 14 -4.949840 1 C s
43 4.879151 2 C s 15 -4.160179 1 C px
190 -4.097294 7 C py 72 -4.052148 3 C s
Vector 83 Occ=0.000000D+00 E= 2.195377D-01
MO Center= -1.4D+00, -1.6D-01, -4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.689036 3 C px 188 7.225441 7 C s
547 6.648920 23 H s 101 -5.917610 4 C s
257 -5.814718 12 N s 44 -4.304304 2 C px
207 -3.606988 8 H s 72 -3.394190 3 C s
14 -3.181993 1 C s 15 -3.174807 1 C px
Vector 84 Occ=0.000000D+00 E= 2.211182D-01
MO Center= -7.1D-01, -1.7D-01, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.681865 12 N s 315 8.581053 14 N s
44 -8.465943 2 C px 160 -8.138832 6 C px
102 -5.665163 4 C px 74 -5.336865 3 C py
344 5.208796 15 O s 45 4.725480 2 C py
547 -4.692010 23 H s 489 -4.627309 20 O s
Vector 85 Occ=0.000000D+00 E= 2.226250D-01
MO Center= 1.6D-01, 2.0D+00, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.098384 7 C s 101 -10.054609 4 C s
45 -7.426575 2 C py 102 7.391820 4 C px
286 6.683839 13 N s 14 -6.393323 1 C s
43 5.973119 2 C s 74 -5.793657 3 C py
72 -5.201110 3 C s 217 -5.175617 9 H s
Vector 86 Occ=0.000000D+00 E= 2.306360D-01
MO Center= 1.4D+00, -7.5D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.628913 5 C px 237 -7.592642 11 H s
188 -6.980934 7 C s 133 5.566002 5 C pz
103 4.754713 4 C py 45 4.383866 2 C py
104 -4.331760 4 C pz 132 -4.299625 5 C py
72 4.130301 3 C s 130 4.112434 5 C s
Vector 87 Occ=0.000000D+00 E= 2.375080D-01
MO Center= 7.1D-01, 1.0D+00, 4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.700336 7 C s 101 -8.792116 4 C s
315 8.541364 14 N s 227 7.946918 10 H s
14 -6.479719 1 C s 45 -6.417734 2 C py
72 -5.972424 3 C s 15 -5.874009 1 C px
104 5.782365 4 C pz 74 -5.754653 3 C py
Vector 88 Occ=0.000000D+00 E= 2.385609D-01
MO Center= -1.3D-01, 6.1D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.477201 7 C s 373 4.413282 16 O s
518 3.905862 21 O s 489 -3.895748 20 O s
75 3.678383 3 C pz 207 -3.670389 8 H s
191 -3.571627 7 C pz 547 -3.561093 23 H s
315 3.098001 14 N s 103 -3.091804 4 C py
Vector 89 Occ=0.000000D+00 E= 2.423890D-01
MO Center= -4.2D-01, -3.9D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.635249 7 C s 101 -9.737059 4 C s
16 -8.798828 1 C py 74 -8.258131 3 C py
257 -6.689381 12 N s 75 5.925117 3 C pz
14 -5.912420 1 C s 43 5.602575 2 C s
344 5.412712 15 O s 102 5.195170 4 C px
Vector 90 Occ=0.000000D+00 E= 2.479034D-01
MO Center= -1.1D-01, -4.0D-01, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -9.266526 3 C py 188 8.431238 7 C s
286 -6.679004 13 N s 547 -5.744002 23 H s
15 -5.249166 1 C px 257 5.074261 12 N s
344 -4.990068 15 O s 132 4.239182 5 C py
402 4.007452 17 O s 237 3.885678 11 H s
Vector 91 Occ=0.000000D+00 E= 2.490068D-01
MO Center= -4.3D-01, -1.4D-01, -1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.506688 7 C s 45 -12.572318 2 C py
286 -8.728864 13 N s 75 -7.867311 3 C pz
104 7.093640 4 C pz 101 -5.962255 4 C s
315 5.798443 14 N s 257 5.521433 12 N s
103 -5.475524 4 C py 73 5.449952 3 C px
Vector 92 Occ=0.000000D+00 E= 2.557221D-01
MO Center= 7.8D-02, -9.4D-02, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.330654 7 C s 45 -15.202577 2 C py
101 -14.167029 4 C s 16 -9.798641 1 C py
102 9.387922 4 C px 103 -8.742374 4 C py
14 -8.596396 1 C s 286 -8.050613 13 N s
190 -7.387381 7 C py 315 7.278293 14 N s
Vector 93 Occ=0.000000D+00 E= 2.620305D-01
MO Center= 4.1D-01, 8.7D-01, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.510831 7 C s 16 -15.716558 1 C py
101 -11.533005 4 C s 74 -10.871206 3 C py
43 9.855902 2 C s 315 -7.993344 14 N s
102 7.310274 4 C px 161 7.268999 6 C py
227 -7.168426 10 H s 17 6.574515 1 C pz
Vector 94 Occ=0.000000D+00 E= 2.645612D-01
MO Center= 3.5D-01, 3.7D-01, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -7.335302 13 N s 103 -6.606614 4 C py
373 -6.421526 16 O s 315 -5.262326 14 N s
257 5.176666 12 N s 259 4.865737 12 N py
132 4.572415 5 C py 45 -4.504125 2 C py
133 -4.373629 5 C pz 74 4.239131 3 C py
Vector 95 Occ=0.000000D+00 E= 2.700248D-01
MO Center= 9.6D-02, 1.4D+00, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.007650 12 N s 373 -6.736376 16 O s
73 -6.214527 3 C px 44 5.185682 2 C px
259 5.018096 12 N py 74 4.120792 3 C py
217 4.029341 9 H s 103 -3.347101 4 C py
287 -3.235974 13 N px 260 3.219259 12 N pz
Vector 96 Occ=0.000000D+00 E= 2.772708D-01
MO Center= 7.8D-01, 2.6D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.124390 7 C s 45 -8.159494 2 C py
489 -8.049761 20 O s 402 -7.537750 17 O s
317 -7.418303 14 N py 287 7.034342 13 N px
131 7.004002 5 C px 74 -6.878361 3 C py
101 -6.869271 4 C s 257 6.052404 12 N s
Vector 97 Occ=0.000000D+00 E= 2.820562D-01
MO Center= -4.7D-02, 2.7D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.807131 7 C s 45 -10.237008 2 C py
257 -8.684214 12 N s 315 -8.248035 14 N s
44 -6.023661 2 C px 160 5.454862 6 C px
17 5.131418 1 C pz 103 -4.875671 4 C py
190 -4.774368 7 C py 43 4.585426 2 C s
Vector 98 Occ=0.000000D+00 E= 2.890165D-01
MO Center= 1.6D-03, 5.5D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.169473 7 C s 315 -14.128185 14 N s
160 11.746920 6 C px 16 -11.682124 1 C py
43 11.113878 2 C s 257 -10.306044 12 N s
102 9.199923 4 C px 101 -8.568047 4 C s
15 -7.825035 1 C px 344 6.712764 15 O s
Vector 99 Occ=0.000000D+00 E= 2.904354D-01
MO Center= 5.2D-01, 6.0D-01, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 12.743350 6 C py 315 -11.557082 14 N s
132 -6.716686 5 C py 460 5.975883 19 O s
103 5.577232 4 C py 317 -5.466193 14 N py
15 5.313585 1 C px 73 5.188013 3 C px
16 -4.725533 1 C py 74 -4.570321 3 C py
Vector 100 Occ=0.000000D+00 E= 2.986070D-01
MO Center= 2.7D-01, 6.1D-01, 6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.300381 7 C s 16 -13.714690 1 C py
315 -11.875035 14 N s 17 -11.332976 1 C pz
257 -10.756920 12 N s 43 10.456014 2 C s
74 -10.237707 3 C py 104 9.236946 4 C pz
162 8.510473 6 C pz 44 -7.967808 2 C px
Vector 101 Occ=0.000000D+00 E= 3.004957D-01
MO Center= -3.1D-01, 9.2D-03, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.327385 7 C s 45 12.598698 2 C py
286 -11.612070 13 N s 14 8.799748 1 C s
101 8.398893 4 C s 102 -8.289032 4 C px
315 7.648204 14 N s 160 -7.217169 6 C px
190 6.301938 7 C py 431 6.197402 18 O s
Vector 102 Occ=0.000000D+00 E= 3.021549D-01
MO Center= -5.5D-02, 1.9D-01, 8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.149378 7 C s 16 -12.309230 1 C py
101 -11.171464 4 C s 286 10.461969 13 N s
44 -10.092385 2 C px 103 9.280387 4 C py
74 -9.267369 3 C py 161 9.110943 6 C py
43 8.796235 2 C s 257 -8.749899 12 N s
Vector 103 Occ=0.000000D+00 E= 3.106213D-01
MO Center= 5.7D-01, -3.0D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 18.178228 6 C px 44 17.602566 2 C px
315 -17.293324 14 N s 257 13.703989 12 N s
15 -12.690947 1 C px 489 9.105403 20 O s
287 8.770339 13 N px 402 -8.044524 17 O s
188 -6.581125 7 C s 317 6.093279 14 N py
Vector 104 Occ=0.000000D+00 E= 3.128444D-01
MO Center= -4.1D-01, 1.7D-01, 6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -21.275327 12 N s 44 -18.827733 2 C px
160 -12.170038 6 C px 315 10.153209 14 N s
45 9.080965 2 C py 373 8.451406 16 O s
74 -8.258085 3 C py 131 6.905957 5 C px
102 -6.148142 4 C px 286 5.933439 13 N s
Vector 105 Occ=0.000000D+00 E= 3.197789D-01
MO Center= 2.2D-01, 4.9D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.302755 7 C s 101 23.824684 4 C s
16 18.443921 1 C py 14 17.585632 1 C s
45 16.572017 2 C py 74 15.762063 3 C py
286 -15.507798 13 N s 72 13.507191 3 C s
44 12.840213 2 C px 190 11.686998 7 C py
Vector 106 Occ=0.000000D+00 E= 3.249176D-01
MO Center= 1.5D-01, -2.5D-01, -2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.835998 7 C s 103 -21.068108 4 C py
45 -20.093442 2 C py 286 -16.835660 13 N s
101 -15.553136 4 C s 161 -12.596638 6 C py
257 12.565415 12 N s 16 -10.712503 1 C py
317 10.487096 14 N py 315 10.415663 14 N s
Vector 107 Occ=0.000000D+00 E= 3.311063D-01
MO Center= -2.9D-01, -1.1D-01, 7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.627685 5 C py 161 -8.484029 6 C py
287 8.290759 13 N px 431 7.040497 18 O s
103 -6.854233 4 C py 102 -6.142512 4 C px
315 5.152395 14 N s 160 -4.873143 6 C px
402 -4.637245 17 O s 317 4.549820 14 N py
Vector 108 Occ=0.000000D+00 E= 3.328530D-01
MO Center= -8.9D-02, -1.2D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.087179 6 C px 188 9.048846 7 C s
257 8.713152 12 N s 45 -8.621491 2 C py
44 8.582440 2 C px 315 -8.579653 14 N s
15 -6.680436 1 C px 46 4.377050 2 C pz
227 4.013190 10 H s 286 3.746820 13 N s
Vector 109 Occ=0.000000D+00 E= 3.367016D-01
MO Center= -1.5D-01, -5.4D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.413138 7 C s 101 -8.020068 4 C s
16 -7.783663 1 C py 257 6.621760 12 N s
286 -5.869289 13 N s 103 -5.856933 4 C py
45 -5.267563 2 C py 317 -5.264256 14 N py
72 -4.797017 3 C s 17 4.757247 1 C pz
Vector 110 Occ=0.000000D+00 E= 3.429428D-01
MO Center= 8.5D-02, -2.2D-02, 2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.758285 12 N s 315 11.400882 14 N s
161 -7.684771 6 C py 44 6.285613 2 C px
103 -6.115920 4 C py 43 -6.073196 2 C s
160 -5.217089 6 C px 286 -4.691647 13 N s
45 -4.494058 2 C py 46 3.803165 2 C pz
Vector 111 Occ=0.000000D+00 E= 3.473765D-01
MO Center= 7.6D-02, 9.1D-02, -7.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.520502 7 C s 44 14.222879 2 C px
16 13.665613 1 C py 101 11.732624 4 C s
286 11.273309 13 N s 43 -10.607050 2 C s
45 10.204141 2 C py 257 9.984648 12 N s
102 -7.750326 4 C px 344 -6.444206 15 O s
Vector 112 Occ=0.000000D+00 E= 3.496869D-01
MO Center= 7.2D-02, 5.8D-02, 9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.298069 7 C s 45 -12.220413 2 C py
101 -10.064703 4 C s 16 -10.036972 1 C py
103 -9.633218 4 C py 102 9.404067 4 C px
15 -8.784093 1 C px 190 -6.357640 7 C py
72 -6.205553 3 C s 43 6.102868 2 C s
Vector 113 Occ=0.000000D+00 E= 3.567505D-01
MO Center= 1.2D-02, 2.3D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -7.901909 1 C px 160 7.661138 6 C px
44 6.404496 2 C px 16 -4.777352 1 C py
286 4.774034 13 N s 161 4.337917 6 C py
315 -3.861321 14 N s 43 3.765017 2 C s
104 -3.119552 4 C pz 189 3.046206 7 C px
Vector 114 Occ=0.000000D+00 E= 3.655934D-01
MO Center= 4.1D-01, -2.0D-01, -9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.308597 6 C pz 17 -7.230179 1 C pz
73 5.335870 3 C px 46 5.069361 2 C pz
315 -4.728302 14 N s 68 -3.453590 3 C s
16 3.351246 1 C py 103 3.241736 4 C py
227 3.066597 10 H s 191 2.795377 7 C pz
Vector 115 Occ=0.000000D+00 E= 3.684065D-01
MO Center= -1.1D-01, 2.9D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.717750 7 C s 45 -5.239050 2 C py
315 3.716176 14 N s 287 -3.527674 13 N px
15 -3.385768 1 C px 102 3.228867 4 C px
46 3.029016 2 C pz 431 -2.851667 18 O s
101 -2.771003 4 C s 16 -2.768743 1 C py
Vector 116 Occ=0.000000D+00 E= 3.711305D-01
MO Center= -3.4D-01, -1.6D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.172753 2 C px 286 6.078099 13 N s
257 5.887577 12 N s 317 3.818498 14 N py
489 3.753130 20 O s 131 3.728493 5 C px
547 3.599068 23 H s 15 -3.547614 1 C px
402 -3.524628 17 O s 258 -3.315783 12 N px
Vector 117 Occ=0.000000D+00 E= 3.787478D-01
MO Center= 5.0D-01, -2.2D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -48.904456 7 C s 101 26.852238 4 C s
16 22.317846 1 C py 45 21.465932 2 C py
14 18.084991 1 C s 102 -15.059207 4 C px
72 14.226509 3 C s 130 12.216814 5 C s
74 12.199723 3 C py 43 -11.897313 2 C s
Vector 118 Occ=0.000000D+00 E= 3.815243D-01
MO Center= 2.1D-01, -1.5D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -6.770325 6 C py 257 -5.154005 12 N s
102 -5.066877 4 C px 75 -4.701774 3 C pz
104 4.508714 4 C pz 74 4.470695 3 C py
132 4.284984 5 C py 46 -4.104361 2 C pz
44 -3.974106 2 C px 160 -3.849479 6 C px
Vector 119 Occ=0.000000D+00 E= 3.887130D-01
MO Center= -2.9D-01, -4.0D-02, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.422249 7 C s 103 11.076488 4 C py
132 -10.103652 5 C py 45 8.241015 2 C py
160 7.467328 6 C px 131 -7.284100 5 C px
101 6.982907 4 C s 161 6.794805 6 C py
287 -5.956878 13 N px 44 5.653755 2 C px
Vector 120 Occ=0.000000D+00 E= 3.935047D-01
MO Center= -1.4D-01, -2.1D-01, 6.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.754831 7 C s 74 12.011424 3 C py
16 9.444264 1 C py 101 9.176682 4 C s
15 7.444880 1 C px 72 6.314614 3 C s
43 -6.107611 2 C s 160 -5.657332 6 C px
315 5.319120 14 N s 259 5.218137 12 N py
Vector 121 Occ=0.000000D+00 E= 4.016474D-01
MO Center= -3.6D-01, -4.7D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.351597 7 C s 257 10.115993 12 N s
103 7.896761 4 C py 132 -6.827661 5 C py
101 5.617450 4 C s 16 5.579643 1 C py
15 5.087412 1 C px 102 -4.784475 4 C px
287 4.589043 13 N px 72 4.493881 3 C s
Vector 122 Occ=0.000000D+00 E= 4.083585D-01
MO Center= -2.6D-01, -2.1D-01, 3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -7.129264 14 N py 489 -5.789592 20 O s
260 -5.471875 12 N pz 46 5.301208 2 C pz
160 -5.159620 6 C px 103 5.102461 4 C py
286 4.521513 13 N s 15 4.377557 1 C px
45 3.905539 2 C py 460 3.783303 19 O s
Vector 123 Occ=0.000000D+00 E= 4.099386D-01
MO Center= -1.2D-01, 1.5D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -12.152333 2 C py 188 11.630348 7 C s
73 7.568226 3 C px 315 7.486521 14 N s
14 -7.099820 1 C s 547 7.048067 23 H s
68 -6.752055 3 C s 257 6.025023 12 N s
75 -5.891487 3 C pz 159 -5.833237 6 C s
Vector 124 Occ=0.000000D+00 E= 4.158963D-01
MO Center= -4.1D-01, 3.1D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.756605 12 N s 188 10.540171 7 C s
45 -8.618850 2 C py 132 7.551082 5 C py
101 -7.438751 4 C s 15 6.903096 1 C px
103 -6.897440 4 C py 160 -6.196228 6 C px
14 -5.906590 1 C s 72 -5.857101 3 C s
Vector 125 Occ=0.000000D+00 E= 4.195755D-01
MO Center= 7.2D-01, -2.4D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.833456 7 C s 15 -9.198287 1 C px
101 -9.108232 4 C s 16 -8.731070 1 C py
14 -7.586927 1 C s 131 -6.844509 5 C px
132 6.439683 5 C py 237 6.289269 11 H s
45 -5.918653 2 C py 102 5.633770 4 C px
Vector 126 Occ=0.000000D+00 E= 4.225556D-01
MO Center= -2.0D-02, -4.0D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -11.356502 13 N px 102 8.867281 4 C px
431 -7.532603 18 O s 16 -7.364094 1 C py
402 6.231838 17 O s 188 5.735642 7 C s
72 -4.511720 3 C s 131 -4.371236 5 C px
162 -4.276810 6 C pz 133 3.967673 5 C pz
Vector 127 Occ=0.000000D+00 E= 4.273765D-01
MO Center= 2.0D-01, -3.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -8.475792 6 C px 131 8.100297 5 C px
46 6.621500 2 C pz 74 -6.616609 3 C py
287 6.517778 13 N px 132 6.285404 5 C py
257 6.267418 12 N s 161 -5.551695 6 C py
17 -5.405348 1 C pz 286 4.939902 13 N s
Vector 128 Occ=0.000000D+00 E= 4.325046D-01
MO Center= -3.6D-01, -5.1D-01, 6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.743322 7 C s 257 8.238834 12 N s
43 -7.639945 2 C s 45 7.236548 2 C py
104 6.634837 4 C pz 160 -6.152310 6 C px
15 6.121063 1 C px 103 5.832415 4 C py
259 -5.315208 12 N py 133 -4.706630 5 C pz
Vector 129 Occ=0.000000D+00 E= 4.350841D-01
MO Center= -4.8D-01, 1.0D+00, -4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.534067 7 C s 45 -12.883826 2 C py
101 -10.340618 4 C s 44 -9.178047 2 C px
286 7.580963 13 N s 102 7.069597 4 C px
15 5.762040 1 C px 258 5.371946 12 N px
14 -5.307447 1 C s 43 5.263488 2 C s
Vector 130 Occ=0.000000D+00 E= 4.402781D-01
MO Center= 6.0D-01, 6.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.585996 7 C s 16 21.360761 1 C py
101 14.734079 4 C s 43 -10.364397 2 C s
102 -10.115198 4 C px 45 8.701147 2 C py
72 7.451643 3 C s 14 6.983966 1 C s
162 6.962329 6 C pz 74 6.557343 3 C py
Vector 131 Occ=0.000000D+00 E= 4.437849D-01
MO Center= -5.9D-02, 6.3D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -16.638307 1 C py 161 9.302214 6 C py
44 -8.142945 2 C px 101 -7.638044 4 C s
317 -6.426818 14 N py 73 6.412265 3 C px
131 5.510220 5 C px 15 5.474035 1 C px
43 4.972141 2 C s 160 -4.891443 6 C px
Vector 132 Occ=0.000000D+00 E= 4.453274D-01
MO Center= 4.3D-01, -1.5D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.126840 6 C px 15 -6.986424 1 C px
316 -6.899932 14 N px 44 6.422070 2 C px
257 6.318065 12 N s 547 6.035787 23 H s
45 -5.495929 2 C py 74 4.961958 3 C py
188 4.779287 7 C s 155 -4.743020 6 C s
Vector 133 Occ=0.000000D+00 E= 4.501427D-01
MO Center= 2.1D-01, -4.3D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.045638 7 C s 16 -19.456284 1 C py
101 -19.164144 4 C s 43 14.196396 2 C s
131 12.950139 5 C px 44 -12.909161 2 C px
74 -12.891978 3 C py 45 -12.198940 2 C py
257 -10.542989 12 N s 73 9.922653 3 C px
Vector 134 Occ=0.000000D+00 E= 4.560107D-01
MO Center= -6.6D-01, 7.0D-01, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.972215 1 C px 44 -8.416547 2 C px
317 -8.253294 14 N py 344 8.205355 15 O s
74 -8.121463 3 C py 161 7.427611 6 C py
46 -6.669480 2 C pz 132 -6.647231 5 C py
103 6.472578 4 C py 316 6.401874 14 N px
Vector 135 Occ=0.000000D+00 E= 4.582775D-01
MO Center= -2.0D-01, 4.4D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 38.589476 7 C s 101 -20.933621 4 C s
16 -19.708681 1 C py 74 -12.645081 3 C py
72 -12.216889 3 C s 14 -11.724136 1 C s
43 11.683358 2 C s 102 11.246286 4 C px
104 10.122156 4 C pz 45 -9.092103 2 C py
Vector 136 Occ=0.000000D+00 E= 4.613517D-01
MO Center= -4.1D-01, -5.5D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.366003 7 C s 44 -7.038016 2 C px
101 -6.723476 4 C s 160 -5.888258 6 C px
73 5.655821 3 C px 45 -5.600880 2 C py
103 -5.407260 4 C py 75 5.362909 3 C pz
15 5.206394 1 C px 259 5.005791 12 N py
Vector 137 Occ=0.000000D+00 E= 4.649813D-01
MO Center= 6.8D-02, 4.1D-01, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.347724 7 C s 45 14.768360 2 C py
162 -7.875642 6 C pz 17 6.719204 1 C pz
46 -6.199343 2 C pz 14 5.711003 1 C s
257 -5.346412 12 N s 318 4.825151 14 N pz
190 4.672004 7 C py 102 -4.630561 4 C px
Vector 138 Occ=0.000000D+00 E= 4.681488D-01
MO Center= 1.1D-01, -1.2D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.219150 7 C s 45 9.160558 2 C py
16 7.043255 1 C py 101 6.858506 4 C s
317 -6.543076 14 N py 97 -5.397835 4 C s
75 -4.250420 3 C pz 43 -4.151127 2 C s
288 4.147040 13 N py 131 -4.048470 5 C px
Vector 139 Occ=0.000000D+00 E= 4.718423D-01
MO Center= 4.8D-02, -3.8D-02, -4.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.954524 4 C py 132 13.886571 5 C py
161 -11.437032 6 C py 74 9.732221 3 C py
257 7.705387 12 N s 45 -7.582858 2 C py
44 7.413306 2 C px 46 7.152373 2 C pz
286 7.131693 13 N s 17 -6.615257 1 C pz
Vector 140 Occ=0.000000D+00 E= 4.819551D-01
MO Center= -4.3D-01, -3.2D-01, -9.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -12.645205 4 C py 132 9.143454 5 C py
288 8.369347 13 N py 44 -7.991017 2 C px
315 -7.675261 14 N s 15 6.092868 1 C px
191 -5.906157 7 C pz 258 5.729875 12 N px
16 -5.029385 1 C py 160 -5.022092 6 C px
Vector 141 Occ=0.000000D+00 E= 4.847576D-01
MO Center= 7.1D-02, 4.2D-01, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 14.783319 6 C py 317 -13.288112 14 N py
132 -12.816671 5 C py 103 9.448302 4 C py
257 7.751506 12 N s 15 6.526497 1 C px
74 -6.513440 3 C py 460 5.899159 19 O s
489 -5.228566 20 O s 16 -4.198940 1 C py
Vector 142 Occ=0.000000D+00 E= 4.921329D-01
MO Center= 3.1D-01, 8.1D-02, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.633246 7 C s 316 8.054384 14 N px
315 7.729353 14 N s 160 -7.420936 6 C px
15 7.280047 1 C px 73 -6.828575 3 C px
101 6.691978 4 C s 489 -6.598258 20 O s
43 -6.559135 2 C s 402 -6.420302 17 O s
Vector 143 Occ=0.000000D+00 E= 4.948005D-01
MO Center= 6.4D-02, -1.1D+00, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.249669 4 C py 288 -9.778196 13 N py
431 -7.671025 18 O s 45 7.609325 2 C py
286 6.759515 13 N s 131 -6.423480 5 C px
44 -5.741057 2 C px 97 5.644779 4 C s
74 -5.629826 3 C py 132 -5.006902 5 C py
Vector 144 Occ=0.000000D+00 E= 5.022743D-01
MO Center= 2.0D-01, -9.9D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.251676 2 C py 74 -10.127747 3 C py
44 -8.048949 2 C px 188 -6.686436 7 C s
16 6.328890 1 C py 15 5.771947 1 C px
103 5.739269 4 C py 102 -4.731127 4 C px
39 -4.353573 2 C s 160 -4.309691 6 C px
center of mass
--------------
x = 0.04392803 y = -0.04584254 z = 0.05174135
moments of inertia (a.u.)
------------------
3775.534762818545 -103.572040335881 -508.928884493657
-103.572040335881 3583.630833960868 293.081530182705
-508.928884493657 293.081530182705 6550.286227868233
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.289663 -2.446962 -2.446962 4.604261
1 0 1 0 0.989818 0.224757 0.224757 0.540304
1 0 0 1 -0.321482 -2.256818 -2.256818 4.192153
2 2 0 0 -105.459089 -859.313830 -859.313830 1613.168571
2 1 1 0 -0.373538 -28.710003 -28.710003 57.046468
2 1 0 1 -3.311816 -133.557265 -133.557265 263.802713
2 0 2 0 -102.165369 -924.735442 -924.735442 1747.305514
2 0 1 1 0.565452 75.857927 75.857927 -151.150403
2 0 0 2 -74.576488 -145.130807 -145.130807 215.685126
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.348763 2.543935 -0.084328 0.004025 -0.001694 0.000239
2 C -1.934351 1.265532 -0.294061 -0.004923 0.000346 0.001632
3 C -2.131386 -1.535744 -0.752525 -0.003619 -0.002487 -0.001472
4 C 0.049142 -2.781678 0.509682 -0.002287 -0.002117 0.000393
5 C 2.283990 -1.576621 0.813099 0.002767 0.004035 0.000169
6 C 2.517817 1.019797 0.308668 -0.004420 -0.001309 -0.003640
7 C 0.502180 5.358775 -0.435142 0.005661 0.001639 0.006154
8 H 2.121923 5.831328 -1.602512 -0.002305 -0.000139 -0.003034
9 H 0.667256 6.334301 1.370260 -0.002416 -0.000560 0.000418
10 H -1.202531 6.046412 -1.361406 -0.001403 0.000023 -0.002480
11 H 3.899031 -2.590654 1.535969 -0.000071 0.000461 0.001016
12 N -4.258190 2.595383 -0.471312 -0.000001 -0.002048 -0.001607
13 N -0.175024 -5.373471 1.210733 -0.001864 -0.000406 -0.002321
14 N 5.016835 2.003626 0.558366 0.003199 0.000532 -0.000298
15 O -5.978019 1.574153 -1.678133 0.000406 0.002122 0.000624
16 O -4.536171 4.658422 0.575748 -0.000973 0.004964 0.001622
17 O 1.690523 -6.544122 1.950641 -0.000015 -0.003593 0.000812
18 O -2.277557 -6.323048 1.066440 0.005357 0.004047 0.000949
19 O 5.342415 4.308665 0.661204 -0.003012 0.003787 -0.000222
20 O 6.775355 0.477040 0.690009 0.001141 -0.005253 0.000421
21 O -1.989306 -2.174181 -3.392695 -0.001265 -0.002247 -0.001845
22 H -3.090153 -0.994510 -4.210366 0.005522 0.000133 0.003037
23 H -3.911464 -2.244757 -0.002376 0.000496 -0.000238 -0.000568
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1088.59 |
----------------------------------------
| WALL | 0.29 | 1088.94 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -960.25734897 -1.6D-03 0.00660 0.00161 0.10925 0.36393 80915.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38912 0.00117
2 Stretch 1 6 1.41818 -0.00131
3 Stretch 1 7 1.50327 0.00080
4 Stretch 2 3 1.50571 0.00410
5 Stretch 2 12 1.41995 0.00295
6 Stretch 3 4 1.48738 0.00139
7 Stretch 3 21 1.43935 -0.00044
8 Stretch 3 23 1.08888 -0.00055
9 Stretch 4 5 1.35316 0.00218
10 Stretch 4 13 1.42575 -0.00048
11 Stretch 5 6 1.40511 -0.00169
12 Stretch 5 11 1.07920 0.00007
13 Stretch 6 14 1.42734 0.00088
14 Stretch 7 8 1.08573 -0.00013
15 Stretch 7 9 1.08943 -0.00009
16 Stretch 7 10 1.08924 0.00229
17 Stretch 12 15 1.23619 -0.00155
18 Stretch 12 16 1.23308 0.00524
19 Stretch 13 17 1.22949 0.00206
20 Stretch 13 18 1.22321 -0.00660
21 Stretch 14 19 1.23308 0.00332
22 Stretch 14 20 1.23426 0.00432
23 Stretch 21 22 0.95722 -0.00465
24 Bend 1 2 3 123.54236 -0.00230
25 Bend 1 2 12 121.14089 -0.00256
26 Bend 1 6 5 120.84333 0.00176
27 Bend 1 6 14 123.77977 -0.00021
28 Bend 1 7 8 109.94480 0.00041
29 Bend 1 7 9 111.44188 -0.00005
30 Bend 1 7 10 109.99066 -0.00096
31 Bend 2 1 6 116.01984 0.00133
32 Bend 2 1 7 121.30949 -0.00207
33 Bend 2 3 4 108.07911 -0.00066
34 Bend 2 3 21 112.57327 0.00093
35 Bend 2 3 23 109.90074 -0.00001
36 Bend 2 12 15 117.06834 0.00102
37 Bend 2 12 16 120.82484 -0.00014
38 Bend 3 2 12 114.66462 0.00483
39 Bend 3 4 5 121.49374 -0.00103
40 Bend 3 4 13 118.60171 0.00014
41 Bend 3 21 22 104.70861 -0.00150
42 Bend 4 3 21 106.93702 -0.00180
43 Bend 4 3 23 110.77326 0.00098
44 Bend 4 5 6 121.01310 0.00066
45 Bend 4 5 11 119.99052 -0.00015
46 Bend 4 13 17 120.04948 0.00299
47 Bend 4 13 18 117.03989 -0.00225
48 Bend 5 4 13 119.68129 0.00086
49 Bend 5 6 14 114.87648 -0.00160
50 Bend 6 1 7 122.54245 0.00074
51 Bend 6 5 11 118.93373 -0.00051
52 Bend 6 14 19 119.62680 -0.00159
53 Bend 6 14 20 117.71157 -0.00118
54 Bend 8 7 9 109.05755 0.00128
55 Bend 8 7 10 108.71345 -0.00090
56 Bend 9 7 10 107.62202 0.00020
57 Bend 15 12 16 122.09685 -0.00087
58 Bend 17 13 18 122.90440 -0.00075
59 Bend 19 14 20 122.65699 0.00277
60 Bend 21 3 23 108.55242 0.00055
61 Torsion 1 2 3 4 32.77277 -0.00030
62 Torsion 1 2 3 21 -85.10477 0.00180
63 Torsion 1 2 3 23 153.76768 0.00048
64 Torsion 1 2 12 15 149.86773 -0.00051
65 Torsion 1 2 12 16 -31.25705 0.00015
66 Torsion 1 6 5 4 11.56318 0.00080
67 Torsion 1 6 5 11 -165.55774 0.00070
68 Torsion 1 6 14 19 6.49534 -0.00015
69 Torsion 1 6 14 20 -174.26714 -0.00037
70 Torsion 2 1 6 5 -8.77134 -0.00058
71 Torsion 2 1 6 14 179.76595 -0.00005
72 Torsion 2 1 7 8 -135.82933 0.00106
73 Torsion 2 1 7 9 103.12666 -0.00080
74 Torsion 2 1 7 10 -16.14644 -0.00039
75 Torsion 2 3 4 5 -29.47083 -0.00007
76 Torsion 2 3 4 13 155.97716 0.00024
77 Torsion 2 3 21 22 -45.63198 0.00042
78 Torsion 3 2 1 6 -15.25053 0.00036
79 Torsion 3 2 1 7 160.73366 0.00038
80 Torsion 3 2 12 15 -21.19165 -0.00012
81 Torsion 3 2 12 16 157.68358 0.00054
82 Torsion 3 4 5 6 10.04300 0.00009
83 Torsion 3 4 5 11 -172.86627 0.00018
84 Torsion 3 4 13 17 170.50417 -0.00032
85 Torsion 3 4 13 18 -10.37689 -0.00074
86 Torsion 4 3 2 12 -156.41041 -0.00070
87 Torsion 4 3 21 22 -164.18107 0.00185
88 Torsion 4 5 6 14 -176.25390 0.00040
89 Torsion 5 4 3 21 91.96358 -0.00036
90 Torsion 5 4 3 23 -149.92156 -0.00023
91 Torsion 5 4 13 17 -4.14907 0.00009
92 Torsion 5 4 13 18 174.96987 -0.00033
93 Torsion 5 6 1 7 175.29877 -0.00047
94 Torsion 5 6 14 19 -165.42827 0.00009
95 Torsion 5 6 14 20 13.80924 -0.00012
96 Torsion 6 1 2 12 174.50527 0.00014
97 Torsion 6 1 7 8 39.88928 0.00109
98 Torsion 6 1 7 9 -81.15473 -0.00077
99 Torsion 6 1 7 10 159.57218 -0.00036
100 Torsion 6 5 4 13 -175.46270 -0.00026
101 Torsion 7 1 2 12 -9.51054 0.00016
102 Torsion 7 1 6 14 3.83606 0.00005
103 Torsion 11 5 4 13 1.62803 -0.00017
104 Torsion 11 5 6 14 6.62518 0.00030
105 Torsion 12 2 3 21 85.71205 0.00140
106 Torsion 12 2 3 23 -35.41550 0.00008
107 Torsion 13 4 3 21 -82.58843 -0.00005
108 Torsion 13 4 3 23 35.52643 0.00009
109 Torsion 22 21 3 23 76.26262 0.00140
Restricting large step in mode 2 eval= 2.6D-03 step=-4.1D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.71634E-07
Largest S eigenvalue : 6.55348E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.72D-07 1.06D-06 1.47D-06 1.50D-06 3.51D-06 6.55D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 80266.5
Time prior to 1st pass: 80266.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685069
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2536967266 -2.23D+03 7.38D-04 3.24D-02 80612.9
d= 0,ls=0.0,diis 2 -960.2584129640 -4.72D-03 1.20D-04 1.01D-03 80975.7
d= 0,ls=0.0,diis 3 -960.2581780285 2.35D-04 7.92D-05 4.00D-03 81337.8
d= 0,ls=0.0,diis 4 -960.2585382517 -3.60D-04 2.04D-05 1.21D-04 81700.6
d= 0,ls=0.0,diis 5 -960.2585487103 -1.05D-05 7.98D-06 2.13D-05 82061.1
d= 0,ls=0.0,diis 6 -960.2585507601 -2.05D-06 3.21D-06 1.88D-06 82423.7
d= 0,ls=0.0,diis 7 -960.2585509018 -1.42D-07 1.33D-06 6.89D-07 82786.5
Total DFT energy = -960.258550901791
One electron energy = -3860.046170254109
Coulomb energy = 1747.115090905766
Exchange-Corr. energy = -120.211573010165
Nuclear repulsion energy = 1272.884101456717
Numeric. integr. density = 126.000076780228
Total iterative time = 2520.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011730D+01
MO Center= 2.7D-01, 2.8D+00, -2.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565132 7 C s 176 0.454895 7 C s
Vector 18 Occ=2.000000D+00 E=-1.145033D+00
MO Center= -2.5D+00, 1.5D+00, -3.1D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.391100 12 N s 365 -0.264853 16 O s
336 -0.261404 15 O s 340 -0.151229 15 O s
Vector 19 Occ=2.000000D+00 E=-1.141808D+00
MO Center= -1.3D-01, -3.1D+00, 7.1D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.393302 13 N s 423 -0.265882 18 O s
394 -0.259619 17 O s
Vector 20 Occ=2.000000D+00 E=-1.138523D+00
MO Center= 2.9D+00, 1.2D+00, 3.1D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391380 14 N s 452 0.264567 19 O s
481 0.260808 20 O s 456 0.152321 19 O s
Vector 21 Occ=2.000000D+00 E=-9.649900D-01
MO Center= -2.4D+00, 1.2D+00, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.343194 16 O s 336 -0.333494 15 O s
369 0.236770 16 O s 340 -0.231314 15 O s
251 0.153745 12 N py
Vector 22 Occ=2.000000D+00 E=-9.606690D-01
MO Center= -2.1D-01, -3.0D+00, 6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.350067 17 O s 423 -0.344197 18 O s
398 0.250990 17 O s 427 -0.244739 18 O s
279 0.199463 13 N px
Vector 23 Occ=2.000000D+00 E=-9.558410D-01
MO Center= 3.0D+00, 1.2D+00, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.355399 19 O s 481 -0.355383 20 O s
456 0.257721 19 O s 485 -0.254035 20 O s
309 0.196465 14 N py
Vector 24 Occ=2.000000D+00 E=-9.446067D-01
MO Center= -1.2D+00, -8.8D-01, -1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.475022 21 O s 514 0.314682 21 O s
64 0.165351 3 C s 506 -0.161049 21 O s
Vector 25 Occ=2.000000D+00 E=-8.111057D-01
MO Center= 2.9D-01, 2.1D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.237121 6 C s 6 -0.218028 1 C s
35 -0.194181 2 C s 122 -0.184331 5 C s
93 -0.176316 4 C s
Vector 26 Occ=2.000000D+00 E=-7.504491D-01
MO Center= -3.7D-01, -3.6D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.260017 4 C s 35 -0.208561 2 C s
122 0.168309 5 C s 6 -0.166050 1 C s
Vector 27 Occ=2.000000D+00 E=-7.367310D-01
MO Center= 4.7D-01, 2.0D-01, 6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.252616 6 C s 35 0.173485 2 C s
93 0.159286 4 C s
Vector 28 Occ=2.000000D+00 E=-6.689491D-01
MO Center= 9.2D-02, 1.6D+00, -8.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295649 7 C s 6 -0.219645 1 C s
Vector 29 Occ=2.000000D+00 E=-6.327329D-01
MO Center= 3.2D-01, -4.9D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.204918 13 N s 307 -0.169433 14 N s
122 0.155775 5 C s
Vector 30 Occ=2.000000D+00 E=-6.097341D-01
MO Center= -1.9D-01, -4.1D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.316764 3 C s 122 0.271894 5 C s
Vector 31 Occ=2.000000D+00 E=-5.751158D-01
MO Center= 8.6D-02, 8.9D-01, -4.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.277456 7 C s 6 -0.216937 1 C s
278 -0.150726 13 N s
Vector 32 Occ=2.000000D+00 E=-4.995541D-01
MO Center= -3.9D-01, 1.0D+00, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.222988 12 N s 340 0.198196 15 O s
307 0.186023 14 N s 336 0.185535 15 O s
369 0.173193 16 O s 365 0.167022 16 O s
35 0.158417 2 C s 485 -0.156758 20 O s
481 -0.154042 20 O s 151 -0.154032 6 C s
Vector 33 Occ=2.000000D+00 E=-4.899850D-01
MO Center= 1.3D-01, -6.1D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.174178 13 N s 456 0.168551 19 O s
307 -0.162662 14 N s 93 -0.162119 4 C s
452 0.158459 19 O s 369 0.155480 16 O s
Vector 34 Occ=2.000000D+00 E=-4.669013D-01
MO Center= 1.9D-01, -1.6D+00, 4.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.194173 18 O s 398 0.190071 17 O s
394 0.182596 17 O s 423 0.180727 18 O s
278 -0.178172 13 N s 280 0.169075 13 N py
424 -0.151562 18 O px
Vector 35 Occ=2.000000D+00 E=-4.542761D-01
MO Center= -7.2D-01, 3.1D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.135448 12 N pz 188 0.133360 7 C s
Vector 36 Occ=2.000000D+00 E=-4.391003D-01
MO Center= 1.4D+00, 1.4D-01, 3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.246473 7 C s 310 0.236806 14 N pz
16 0.186960 1 C py 306 0.150648 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.365424D-01
MO Center= -8.2D-01, -4.4D-01, 2.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.190639 12 N pz 281 -0.189580 13 N pz
Vector 38 Occ=2.000000D+00 E=-4.281724D-01
MO Center= -9.5D-02, 8.9D-01, 3.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.178042 14 N pz 252 0.170418 12 N pz
Vector 39 Occ=2.000000D+00 E=-4.240057D-01
MO Center= 7.5D-01, -4.0D-01, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.161336 14 N px 398 0.156470 17 O s
Vector 40 Occ=2.000000D+00 E=-4.236081D-01
MO Center= -2.7D-01, -1.0D-01, -3.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.266989 7 C s 250 0.169429 12 N px
16 0.157296 1 C py 340 0.153380 15 O s
Vector 41 Occ=2.000000D+00 E=-4.175124D-01
MO Center= 1.0D-01, -1.1D+00, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.171534 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.067861D-01
MO Center= -6.9D-01, -6.3D-01, 6.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.160104 13 N px
Vector 43 Occ=2.000000D+00 E=-4.063992D-01
MO Center= 4.8D-01, -7.6D-02, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -0.155419 19 O s 309 0.155074 14 N py
Vector 44 Occ=2.000000D+00 E=-3.822552D-01
MO Center= 7.4D-01, 4.1D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.138493 5 C py 182 -0.134751 7 C py
6 0.128387 1 C s 309 -0.126831 14 N py
Vector 45 Occ=2.000000D+00 E=-3.709503D-01
MO Center= -5.9D-01, -1.2D-01, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.142208 3 C py 67 -0.138005 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.342178D-01
MO Center= 3.2D-01, 2.5D+00, 1.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.251507 7 C pz 215 0.213997 9 H s
179 0.172671 7 C pz 187 0.164213 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.191933D-01
MO Center= -1.1D-03, 3.7D-02, -3.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.159692 5 C px
Vector 48 Occ=2.000000D+00 E=-3.089928D-01
MO Center= -4.5D-02, 8.7D-01, -4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.200038 1 C py 188 -0.175301 7 C s
182 0.173209 7 C py 512 -0.159941 21 O py
Vector 49 Occ=2.000000D+00 E=-2.923674D-01
MO Center= 1.7D-01, 1.5D+00, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.194151 7 C px 225 -0.178035 10 H s
Vector 50 Occ=2.000000D+00 E=-2.663007D-01
MO Center= -6.0D-01, -3.2D-01, -6.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.171967 21 O s 512 0.169113 21 O py
Vector 51 Occ=2.000000D+00 E=-2.510424D-01
MO Center= 5.1D-01, 1.2D-01, 1.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.188364 6 C pz 125 0.179719 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.207542D-01
MO Center= -5.1D-01, 4.1D-01, 3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.194240 16 O px 370 -0.179826 16 O px
453 0.158506 19 O px 257 0.155385 12 N s
337 -0.155150 15 O px
Vector 53 Occ=2.000000D+00 E=-2.133005D-01
MO Center= -2.0D+00, 1.1D+00, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.243992 16 O pz 44 0.233541 2 C px
339 0.232901 15 O pz 372 -0.227156 16 O pz
343 0.216957 15 O pz 257 0.204002 12 N s
364 -0.164313 16 O pz 335 0.156415 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.094749D-01
MO Center= -1.1D+00, -1.3D+00, 5.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.217251 18 O py 429 -0.198015 18 O py
338 -0.164847 15 O py 337 0.162206 15 O px
396 -0.156829 17 O py 342 -0.155541 15 O py
341 0.155352 15 O px
Vector 55 Occ=2.000000D+00 E=-2.074465D-01
MO Center= -6.0D-02, -2.8D+00, 6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.368580 7 C s 426 0.284947 18 O pz
397 -0.263368 17 O pz 430 0.259802 18 O pz
401 -0.241770 17 O pz 422 0.191533 18 O pz
101 0.186251 4 C s 393 -0.176653 17 O pz
45 0.154804 2 C py
Vector 56 Occ=2.000000D+00 E=-2.061941D-01
MO Center= 2.4D+00, 6.0D-01, 3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.257294 20 O pz 488 0.234752 20 O pz
315 0.231493 14 N s 455 -0.218536 19 O pz
459 -0.201719 19 O pz 188 -0.177655 7 C s
480 0.173092 20 O pz 160 -0.155569 6 C px
Vector 57 Occ=2.000000D+00 E=-2.033844D-01
MO Center= 2.0D+00, 8.9D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.219647 7 C s 455 0.199094 19 O pz
482 0.189950 20 O px 459 0.183056 19 O pz
484 -0.181838 20 O pz 486 0.170630 20 O px
488 -0.166506 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.951773D-01
MO Center= -1.9D+00, 8.8D-01, -2.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.291030 16 O px 370 -0.280283 16 O px
338 -0.212876 15 O py 362 -0.197252 16 O px
342 -0.191023 15 O py
Vector 59 Occ=2.000000D+00 E=-1.918278D-01
MO Center= -5.4D-01, -1.6D+00, -3.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.207829 21 O px 515 0.193420 21 O px
512 0.166463 21 O py 516 0.161834 21 O py
395 -0.150325 17 O px
Vector 60 Occ=2.000000D+00 E=-1.824793D-01
MO Center= -9.1D-02, -1.4D+00, 8.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -0.183452 18 O py 425 -0.182951 18 O py
287 -0.175249 13 N px 400 0.163255 17 O py
396 0.161683 17 O py 453 -0.152053 19 O px
395 0.151801 17 O px
Vector 61 Occ=2.000000D+00 E=-1.800311D-01
MO Center= 2.0D+00, 7.0D-01, -3.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.270488 19 O px 457 0.264880 19 O px
188 0.237421 7 C s 483 -0.236913 20 O py
487 -0.209526 20 O py 449 0.183372 19 O px
317 0.175769 14 N py 460 -0.174887 19 O s
479 -0.162830 20 O py
Vector 62 Occ=2.000000D+00 E=-1.739884D-01
MO Center= -2.1D-01, -4.4D-02, 7.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.183262 1 C pz 38 0.182637 2 C pz
96 -0.162842 4 C pz 188 0.162041 7 C s
Vector 63 Occ=2.000000D+00 E=-1.111873D-01
MO Center= 1.8D-01, 4.5D-02, 5.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.221553 6 C pz 158 -0.220933 6 C pz
38 0.196802 2 C pz 42 0.186918 2 C pz
96 0.167877 4 C pz 100 0.160671 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.904040D-02
MO Center= -8.5D-01, 5.6D-02, 8.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.216228 1 C pz 256 0.207925 12 N pz
17 -0.202486 1 C pz 227 0.189589 10 H s
9 -0.187251 1 C pz 252 0.183904 12 N pz
129 0.166200 5 C pz 285 -0.165360 13 N pz
372 -0.157578 16 O pz 188 -0.156243 7 C s
Vector 65 Occ=0.000000D+00 E= 3.158349D-02
MO Center= 1.2D+00, -1.0D-01, 3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.797173 7 C s 16 0.504287 1 C py
74 0.423426 3 C py 101 0.404804 4 C s
45 0.316267 2 C py 43 -0.306037 2 C s
547 0.287292 23 H s 314 -0.283231 14 N pz
102 -0.256596 4 C px 310 -0.247825 14 N pz
Vector 66 Occ=0.000000D+00 E= 8.048530D-02
MO Center= -7.1D-02, 4.5D-02, -9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -0.734780 10 H s 75 -0.692509 3 C pz
74 0.672469 3 C py 537 -0.646301 22 H s
44 -0.556988 2 C px 16 0.487634 1 C py
15 0.476139 1 C px 257 -0.472716 12 N s
547 0.461474 23 H s 101 0.436652 4 C s
Vector 67 Occ=0.000000D+00 E= 9.700834D-02
MO Center= -6.8D-02, 2.9D+00, -7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.935804 7 C s 45 -3.203574 2 C py
43 2.758009 2 C s 101 -2.718827 4 C s
74 -2.102768 3 C py 44 -1.929257 2 C px
227 -1.869545 10 H s 207 -1.687530 8 H s
217 -1.658897 9 H s 286 1.417334 13 N s
Vector 68 Occ=0.000000D+00 E= 1.126223D-01
MO Center= -1.2D+00, 7.7D-01, -9.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.824647 7 C s 101 7.101956 4 C s
72 4.939958 3 C s 102 -4.671074 4 C px
14 4.385202 1 C s 45 4.328352 2 C py
74 3.736022 3 C py 16 3.645028 1 C py
73 -3.358973 3 C px 130 3.254629 5 C s
Vector 69 Occ=0.000000D+00 E= 1.179328D-01
MO Center= 2.4D-01, 1.2D+00, 6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.447528 9 H s 237 -2.816682 11 H s
227 2.802153 10 H s 191 2.118305 7 C pz
188 2.071140 7 C s 207 2.063812 8 H s
547 -2.025016 23 H s 74 -1.879958 3 C py
75 1.855120 3 C pz 131 1.770303 5 C px
Vector 70 Occ=0.000000D+00 E= 1.256255D-01
MO Center= 1.4D+00, -2.9D-02, 3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.654954 11 H s 131 -3.992244 5 C px
188 3.748643 7 C s 547 -3.076159 23 H s
132 2.977574 5 C py 207 2.862562 8 H s
286 -2.190973 13 N s 315 -2.129505 14 N s
103 -2.124282 4 C py 73 -2.046534 3 C px
Vector 71 Occ=0.000000D+00 E= 1.345899D-01
MO Center= -1.5D+00, 5.6D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -4.464924 23 H s 188 3.899185 7 C s
227 -3.751119 10 H s 74 -3.682596 3 C py
75 3.322493 3 C pz 16 -3.230450 1 C py
217 3.034995 9 H s 43 2.308999 2 C s
537 2.254977 22 H s 101 -1.895793 4 C s
Vector 72 Occ=0.000000D+00 E= 1.411522D-01
MO Center= 2.2D-01, 1.8D+00, -8.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.374747 10 H s 207 -4.531375 8 H s
237 4.134598 11 H s 547 -4.073448 23 H s
73 -3.497311 3 C px 189 3.105501 7 C px
131 -2.848066 5 C px 132 2.207685 5 C py
188 -1.825084 7 C s 103 -1.638281 4 C py
Vector 73 Occ=0.000000D+00 E= 1.457567D-01
MO Center= -1.8D-01, 4.1D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.459241 9 H s 227 2.781932 10 H s
191 2.450461 7 C pz 207 2.143454 8 H s
17 -1.981684 1 C pz 237 1.306025 11 H s
286 1.249110 13 N s 46 1.226762 2 C pz
315 1.195344 14 N s 75 -1.076639 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.536772D-01
MO Center= -2.7D-01, 1.1D+00, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.776564 12 N s 188 8.612769 7 C s
44 -7.712049 2 C px 43 5.053270 2 C s
315 -4.308644 14 N s 190 -2.669376 7 C py
73 2.616684 3 C px 159 2.557580 6 C s
45 -2.437026 2 C py 101 -2.422922 4 C s
Vector 75 Occ=0.000000D+00 E= 1.668865D-01
MO Center= 1.1D-01, -1.4D+00, 4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.919202 13 N s 103 8.736051 4 C py
161 4.097560 6 C py 160 3.581549 6 C px
132 -2.467396 5 C py 547 2.394549 23 H s
72 -2.359438 3 C s 102 2.343484 4 C px
97 -2.196134 4 C s 14 -2.176910 1 C s
Vector 76 Occ=0.000000D+00 E= 1.769598D-01
MO Center= 4.5D-01, 5.4D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.194522 2 C px 160 6.010120 6 C px
315 -5.502832 14 N s 257 5.389738 12 N s
188 -4.693616 7 C s 101 4.014090 4 C s
75 -3.204998 3 C pz 74 2.791968 3 C py
16 2.786167 1 C py 207 -2.775588 8 H s
Vector 77 Occ=0.000000D+00 E= 1.789312D-01
MO Center= 4.2D-01, -2.1D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.776844 7 C s 45 -10.776980 2 C py
16 -9.652810 1 C py 101 -9.465080 4 C s
160 8.653290 6 C px 102 7.929121 4 C px
15 -7.837594 1 C px 257 7.351793 12 N s
14 -6.473298 1 C s 43 6.134600 2 C s
Vector 78 Occ=0.000000D+00 E= 1.889718D-01
MO Center= -9.6D-02, 7.8D-01, 8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.577101 7 C s 44 8.108838 2 C px
101 7.875983 4 C s 16 7.776348 1 C py
74 4.883973 3 C py 160 4.817500 6 C px
45 4.520449 2 C py 43 -4.515563 2 C s
14 4.022150 1 C s 315 -4.011025 14 N s
Vector 79 Occ=0.000000D+00 E= 1.930996D-01
MO Center= 6.0D-02, 6.4D-01, -4.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.923981 7 C s 101 -11.287606 4 C s
45 -9.688665 2 C py 14 -8.222400 1 C s
16 -8.179115 1 C py 190 -6.885983 7 C py
286 6.749431 13 N s 46 -6.423342 2 C pz
17 5.584814 1 C pz 74 -5.292615 3 C py
Vector 80 Occ=0.000000D+00 E= 1.981951D-01
MO Center= 3.7D-01, 1.1D+00, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.227380 4 C py 460 3.915955 19 O s
315 -3.497228 14 N s 547 3.192132 23 H s
227 -3.005778 10 H s 161 2.905908 6 C py
286 2.893462 13 N s 191 -2.667090 7 C pz
317 -2.651026 14 N py 237 2.456307 11 H s
Vector 81 Occ=0.000000D+00 E= 2.064946D-01
MO Center= -5.4D-01, 1.4D+00, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.400209 4 C s 72 -5.500330 3 C s
14 -5.262804 1 C s 188 5.215239 7 C s
207 4.860540 8 H s 73 4.782524 3 C px
190 -4.487637 7 C py 74 -4.181028 3 C py
130 -4.009409 5 C s 46 3.531059 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.159523D-01
MO Center= 1.9D-01, 2.9D-02, -5.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.567374 7 C s 101 9.101764 4 C s
74 8.856259 3 C py 45 6.556452 2 C py
16 6.229279 1 C py 43 -5.635976 2 C s
14 5.325553 1 C s 15 4.680857 1 C px
72 4.649756 3 C s 102 -4.405080 4 C px
Vector 83 Occ=0.000000D+00 E= 2.189800D-01
MO Center= -1.6D+00, -1.4D-01, -7.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.567226 3 C px 547 7.443773 23 H s
188 5.753341 7 C s 101 -5.313931 4 C s
257 -4.597669 12 N s 207 -3.829303 8 H s
15 -3.603935 1 C px 72 -3.507703 3 C s
189 3.221117 7 C px 286 -2.928936 13 N s
Vector 84 Occ=0.000000D+00 E= 2.214994D-01
MO Center= -6.1D-01, -3.7D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.587838 12 N s 315 9.218717 14 N s
44 -8.672954 2 C px 160 -8.550131 6 C px
102 -6.965131 4 C px 45 6.165656 2 C py
344 5.281380 15 O s 74 -4.571138 3 C py
489 -4.452557 20 O s 131 4.173119 5 C px
Vector 85 Occ=0.000000D+00 E= 2.223816D-01
MO Center= 2.1D-01, 2.0D+00, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.415998 7 C s 101 -9.493643 4 C s
286 7.587363 13 N s 74 -6.372344 3 C py
102 6.175395 4 C px 45 -6.004249 2 C py
43 5.780891 2 C s 14 -5.642670 1 C s
217 -5.050875 9 H s 44 -5.020735 2 C px
Vector 86 Occ=0.000000D+00 E= 2.312475D-01
MO Center= 1.4D+00, -7.4D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.433310 11 H s 131 7.415706 5 C px
188 -7.294500 7 C s 133 5.639456 5 C pz
103 5.087043 4 C py 45 4.477161 2 C py
132 -4.438757 5 C py 104 -4.366897 4 C pz
130 3.989578 5 C s 72 3.951911 3 C s
Vector 87 Occ=0.000000D+00 E= 2.375836D-01
MO Center= 8.1D-01, 8.7D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.240226 7 C s 315 8.979808 14 N s
101 -8.070875 4 C s 227 7.526764 10 H s
45 -5.985325 2 C py 72 -5.728488 3 C s
14 -5.643654 1 C s 15 -5.546507 1 C px
104 5.432659 4 C pz 74 -5.330233 3 C py
Vector 88 Occ=0.000000D+00 E= 2.387452D-01
MO Center= -8.2D-02, 6.8D-01, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 4.318969 7 C pz 75 -4.164983 3 C pz
373 -3.912020 16 O s 518 -3.871941 21 O s
489 3.850373 20 O s 237 3.394739 11 H s
17 -3.319140 1 C pz 207 3.299183 8 H s
15 -2.948878 1 C px 316 -2.943357 14 N px
Vector 89 Occ=0.000000D+00 E= 2.427175D-01
MO Center= -6.1D-01, -4.7D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.469112 7 C s 101 -10.719282 4 C s
16 -8.792484 1 C py 74 -8.105740 3 C py
257 -7.000043 12 N s 45 -6.480351 2 C py
75 6.309451 3 C pz 14 -6.134793 1 C s
43 5.763996 2 C s 102 5.710722 4 C px
Vector 90 Occ=0.000000D+00 E= 2.478258D-01
MO Center= -1.7D-01, -4.7D-01, -2.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.032718 3 C py 547 6.609402 23 H s
75 -5.852403 3 C pz 15 5.635507 1 C px
315 5.215817 14 N s 188 -5.134125 7 C s
16 4.877258 1 C py 344 4.449798 15 O s
237 -4.318881 11 H s 45 -4.317470 2 C py
Vector 91 Occ=0.000000D+00 E= 2.497476D-01
MO Center= -3.5D-01, 2.7D-02, -3.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.109203 7 C s 45 12.833759 2 C py
286 10.282670 13 N s 257 -7.869500 12 N s
101 7.685221 4 C s 104 -7.111946 4 C pz
103 6.628123 4 C py 75 6.165394 3 C pz
431 -4.850157 18 O s 315 -4.721495 14 N s
Vector 92 Occ=0.000000D+00 E= 2.567634D-01
MO Center= -5.6D-02, -5.4D-02, 5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.383869 7 C s 45 -14.192365 2 C py
101 -12.859326 4 C s 102 8.650194 4 C px
103 -8.409919 4 C py 16 -8.407821 1 C py
286 -8.277187 13 N s 14 -7.712345 1 C s
190 -6.784043 7 C py 315 6.741101 14 N s
Vector 93 Occ=0.000000D+00 E= 2.621545D-01
MO Center= 4.7D-01, 7.3D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.788514 7 C s 16 17.016411 1 C py
101 12.296919 4 C s 74 11.798679 3 C py
43 -10.180017 2 C s 102 -7.917922 4 C px
161 -7.873067 6 C py 286 -6.958530 13 N s
227 6.843047 10 H s 44 6.550365 2 C px
Vector 94 Occ=0.000000D+00 E= 2.647737D-01
MO Center= 3.5D-01, 5.9D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -7.447668 14 N s 373 -6.865888 16 O s
286 -5.615760 13 N s 259 5.280730 12 N py
103 -4.729027 4 C py 188 4.722116 7 C s
257 4.603040 12 N s 45 -4.203559 2 C py
133 -4.189223 5 C pz 260 3.716074 12 N pz
Vector 95 Occ=0.000000D+00 E= 2.706010D-01
MO Center= 1.7D-01, 1.4D+00, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -6.828691 12 N s 73 6.263656 3 C px
373 6.169594 16 O s 44 -5.737049 2 C px
74 -5.420723 3 C py 259 -4.625858 12 N py
217 -3.878127 9 H s 188 3.870586 7 C s
103 3.648567 4 C py 43 3.624949 2 C s
Vector 96 Occ=0.000000D+00 E= 2.768056D-01
MO Center= 8.0D-01, 3.7D-01, 2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.745144 7 C s 45 8.673612 2 C py
489 7.911224 20 O s 317 7.392470 14 N py
402 7.053816 17 O s 101 6.958820 4 C s
131 -6.692439 5 C px 74 6.567697 3 C py
287 -6.513428 13 N px 16 6.074111 1 C py
Vector 97 Occ=0.000000D+00 E= 2.818730D-01
MO Center= 5.4D-02, 7.5D-02, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.551448 7 C s 45 -9.452330 2 C py
315 -7.856185 14 N s 257 -7.655525 12 N s
160 5.780137 6 C px 103 -5.367657 4 C py
17 4.806269 1 C pz 489 4.659962 20 O s
44 -4.364757 2 C px 402 4.276775 17 O s
Vector 98 Occ=0.000000D+00 E= 2.899922D-01
MO Center= -7.4D-02, 6.7D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.361784 7 C s 315 13.888923 14 N s
257 12.210571 12 N s 16 12.105236 1 C py
160 -11.858618 6 C px 43 -11.581773 2 C s
102 -10.775382 4 C px 101 9.503650 4 C s
15 8.474339 1 C px 344 -7.211537 15 O s
Vector 99 Occ=0.000000D+00 E= 2.910125D-01
MO Center= 5.9D-01, 5.5D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 13.272000 6 C py 315 -12.052897 14 N s
132 -7.138438 5 C py 460 6.286679 19 O s
103 5.849449 4 C py 317 -5.805541 14 N py
16 -5.489007 1 C py 73 5.078144 3 C px
74 -4.818275 3 C py 43 4.716689 2 C s
Vector 100 Occ=0.000000D+00 E= 2.989610D-01
MO Center= 2.9D-01, 7.1D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.896209 7 C s 16 -14.151284 1 C py
315 -12.746717 14 N s 17 -11.325466 1 C pz
43 11.057497 2 C s 74 -10.588745 3 C py
257 -10.094175 12 N s 104 9.347419 4 C pz
162 8.608948 6 C pz 44 -8.320808 2 C px
Vector 101 Occ=0.000000D+00 E= 3.003443D-01
MO Center= -4.8D-01, -1.1D-02, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.542049 7 C s 45 -12.922477 2 C py
286 12.282819 13 N s 14 -9.193578 1 C s
101 -9.148730 4 C s 102 8.303738 4 C px
431 -7.424497 18 O s 190 -6.731618 7 C py
287 -6.044659 13 N px 16 -5.542092 1 C py
Vector 102 Occ=0.000000D+00 E= 3.030852D-01
MO Center= -7.4D-02, 6.1D-02, 9.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.117423 7 C s 44 -11.438679 2 C px
16 -10.885164 1 C py 101 -10.615816 4 C s
286 10.386838 13 N s 257 -9.631491 12 N s
103 9.291923 4 C py 161 8.599016 6 C py
46 -8.291610 2 C pz 102 8.274976 4 C px
Vector 103 Occ=0.000000D+00 E= 3.096118D-01
MO Center= 8.6D-01, -2.8D-01, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -14.495910 14 N s 160 14.095243 6 C px
15 -10.679192 1 C px 44 9.148079 2 C px
287 8.968346 13 N px 489 8.930215 20 O s
402 -8.911221 17 O s 286 8.573484 13 N s
103 7.029614 4 C py 317 6.716279 14 N py
Vector 104 Occ=0.000000D+00 E= 3.131453D-01
MO Center= -5.1D-01, 4.1D-01, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 23.071883 12 N s 44 22.921379 2 C px
160 18.311263 6 C px 315 -16.345880 14 N s
15 -8.905647 1 C px 373 -8.526681 16 O s
45 -8.363510 2 C py 74 7.982970 3 C py
131 -6.592316 5 C px 73 -5.554787 3 C px
Vector 105 Occ=0.000000D+00 E= 3.203711D-01
MO Center= 1.5D-01, 4.8D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.411154 7 C s 101 -23.643896 4 C s
16 -17.942741 1 C py 45 -17.306647 2 C py
14 -17.061686 1 C s 74 -16.039632 3 C py
286 14.928819 13 N s 72 -13.899550 3 C s
190 -11.598109 7 C py 44 -11.287551 2 C px
Vector 106 Occ=0.000000D+00 E= 3.255306D-01
MO Center= -4.9D-03, -3.6D-01, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.446764 7 C s 103 20.062648 4 C py
45 19.515074 2 C py 286 16.971210 13 N s
101 15.520216 4 C s 16 12.208847 1 C py
257 -11.495373 12 N s 161 10.146660 6 C py
315 -9.828357 14 N s 15 9.354752 1 C px
Vector 107 Occ=0.000000D+00 E= 3.321725D-01
MO Center= -3.7D-01, 4.6D-02, -7.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.480603 7 C s 103 -10.695542 4 C py
161 -10.213587 6 C py 132 9.570476 5 C py
45 -8.894306 2 C py 287 6.998954 13 N px
431 6.604791 18 O s 317 6.368283 14 N py
101 -6.067894 4 C s 15 -5.901771 1 C px
Vector 108 Occ=0.000000D+00 E= 3.334753D-01
MO Center= 4.7D-02, -5.2D-02, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.713353 12 N s 160 8.832412 6 C px
44 8.749757 2 C px 188 8.615368 7 C s
45 -8.189297 2 C py 315 -7.975626 14 N s
15 -5.983249 1 C px 46 4.539575 2 C pz
227 4.502631 10 H s 237 -4.382844 11 H s
Vector 109 Occ=0.000000D+00 E= 3.369048D-01
MO Center= -1.6D-01, -6.1D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.664695 7 C s 101 -7.379541 4 C s
103 -7.369064 4 C py 257 7.313339 12 N s
16 -6.675095 1 C py 286 -6.662947 13 N s
315 5.031869 14 N s 45 -4.955736 2 C py
17 4.716245 1 C pz 72 -4.408173 3 C s
Vector 110 Occ=0.000000D+00 E= 3.416945D-01
MO Center= 6.6D-02, 3.5D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 15.005785 12 N s 315 11.273980 14 N s
43 -7.897968 2 C s 161 -7.696400 6 C py
44 7.519892 2 C px 188 -6.148752 7 C s
160 -5.255665 6 C px 16 5.062131 1 C py
460 -4.412771 19 O s 46 4.087008 2 C pz
Vector 111 Occ=0.000000D+00 E= 3.488025D-01
MO Center= 5.9D-02, -1.1D-01, 1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.190999 7 C s 44 -13.342172 2 C px
286 -11.257884 13 N s 16 -11.179300 1 C py
101 -9.962217 4 C s 45 -9.210367 2 C py
257 -8.291207 12 N s 43 8.202707 2 C s
102 7.063706 4 C px 344 6.462988 15 O s
Vector 112 Occ=0.000000D+00 E= 3.505167D-01
MO Center= 5.1D-02, 1.0D-01, 9.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.213641 7 C s 45 -12.507987 2 C py
101 -9.535794 4 C s 103 -9.381567 4 C py
102 9.265289 4 C px 16 -9.157954 1 C py
15 -8.937101 1 C px 190 -6.254904 7 C py
72 -6.142021 3 C s 44 5.711608 2 C px
Vector 113 Occ=0.000000D+00 E= 3.575776D-01
MO Center= 1.6D-01, 1.6D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.104428 1 C px 44 -7.645690 2 C px
160 -7.441616 6 C px 286 -4.539659 13 N s
189 -3.473794 7 C px 104 3.326986 4 C pz
227 -3.155230 10 H s 316 3.097691 14 N px
315 3.065011 14 N s 162 -3.003219 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.661723D-01
MO Center= 5.0D-01, -7.4D-02, -8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -6.841599 6 C pz 17 6.575399 1 C pz
315 5.737901 14 N s 73 -5.684499 3 C px
46 -4.230836 2 C pz 68 3.618898 3 C s
103 -3.069413 4 C py 227 -3.031631 10 H s
74 2.959191 3 C py 16 -2.923458 1 C py
Vector 115 Occ=0.000000D+00 E= 3.694909D-01
MO Center= -2.6D-01, 9.4D-02, -3.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.951451 7 C s 101 7.312840 4 C s
45 6.648385 2 C py 16 6.547620 1 C py
102 -5.115025 4 C px 15 5.080673 1 C px
14 4.767622 1 C s 72 4.501565 3 C s
190 3.610560 7 C py 43 -3.600618 2 C s
Vector 116 Occ=0.000000D+00 E= 3.723991D-01
MO Center= -2.3D-01, -2.9D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.374057 2 C px 45 5.769241 2 C py
188 -5.705727 7 C s 286 5.567764 13 N s
257 4.955744 12 N s 103 4.227268 4 C py
402 -4.082512 17 O s 489 3.489296 20 O s
547 3.486111 23 H s 287 3.424021 13 N px
Vector 117 Occ=0.000000D+00 E= 3.797770D-01
MO Center= 7.5D-01, -1.1D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 46.739540 7 C s 101 -26.052741 4 C s
45 -21.472158 2 C py 16 -20.932010 1 C py
14 -17.344489 1 C s 102 13.905092 4 C px
72 -13.772507 3 C s 130 -11.887943 5 C s
74 -11.389515 3 C py 190 -11.350461 7 C py
Vector 118 Occ=0.000000D+00 E= 3.804889D-01
MO Center= -4.3D-02, -2.4D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.400298 7 C s 16 -8.905775 1 C py
102 8.690437 4 C px 74 -8.451126 3 C py
101 -7.973437 4 C s 161 7.513426 6 C py
75 6.637422 3 C pz 72 -6.361407 3 C s
43 4.886301 2 C s 257 4.587198 12 N s
Vector 119 Occ=0.000000D+00 E= 3.893016D-01
MO Center= -2.6D-01, -1.3D-02, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.271698 7 C s 103 11.261989 4 C py
132 -10.749661 5 C py 160 7.947457 6 C px
101 7.865253 4 C s 45 7.701660 2 C py
131 -7.089214 5 C px 44 6.904209 2 C px
161 6.798256 6 C py 287 -6.274701 13 N px
Vector 120 Occ=0.000000D+00 E= 3.929608D-01
MO Center= -3.3D-01, -2.0D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.098946 7 C s 74 -12.046888 3 C py
16 -9.115228 1 C py 101 -8.519632 4 C s
15 -8.136227 1 C px 72 -6.306785 3 C s
160 6.071983 6 C px 43 6.042197 2 C s
259 -5.434166 12 N py 373 5.052822 16 O s
Vector 121 Occ=0.000000D+00 E= 4.017447D-01
MO Center= -3.3D-01, -3.7D-01, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.419885 7 C s 257 11.299794 12 N s
103 7.300528 4 C py 132 -6.189684 5 C py
16 6.098259 1 C py 15 6.064724 1 C px
101 5.751758 4 C s 102 -5.335514 4 C px
287 5.057125 13 N px 72 4.539569 3 C s
Vector 122 Occ=0.000000D+00 E= 4.085150D-01
MO Center= -2.3D-01, -1.3D-01, -5.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 7.177777 14 N py 45 -6.326483 2 C py
489 5.522156 20 O s 103 -5.478831 4 C py
260 5.398065 12 N pz 160 5.012087 6 C px
15 -4.861103 1 C px 259 4.718919 12 N py
132 4.268450 5 C py 460 -4.144046 19 O s
Vector 123 Occ=0.000000D+00 E= 4.094847D-01
MO Center= -1.1D-02, 1.3D-02, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.745994 7 C s 45 11.709671 2 C py
315 -8.096381 14 N s 73 -7.553617 3 C px
14 7.058690 1 C s 547 -6.994770 23 H s
257 -6.825606 12 N s 68 6.612439 3 C s
75 6.220916 3 C pz 101 6.168230 4 C s
Vector 124 Occ=0.000000D+00 E= 4.155627D-01
MO Center= -4.1D-01, 3.7D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.481789 12 N s 188 8.664389 7 C s
15 7.634675 1 C px 45 -7.324383 2 C py
132 6.738881 5 C py 103 -6.458614 4 C py
101 -6.440657 4 C s 160 -6.137630 6 C px
72 -5.530432 3 C s 46 5.201704 2 C pz
Vector 125 Occ=0.000000D+00 E= 4.200365D-01
MO Center= 6.7D-01, -3.6D-01, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.338880 7 C s 101 -9.146957 4 C s
15 -9.049539 1 C px 16 -8.295721 1 C py
45 -7.607517 2 C py 14 -7.543477 1 C s
131 -6.925184 5 C px 132 6.828273 5 C py
237 6.125162 11 H s 102 6.089768 4 C px
Vector 126 Occ=0.000000D+00 E= 4.224595D-01
MO Center= -5.8D-02, -6.7D-02, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 10.096117 13 N px 102 -8.768170 4 C px
16 7.612942 1 C py 431 6.812867 18 O s
402 -5.521104 17 O s 72 5.511431 3 C s
188 -5.457493 7 C s 74 4.870230 3 C py
101 4.647582 4 C s 131 4.333847 5 C px
Vector 127 Occ=0.000000D+00 E= 4.288052D-01
MO Center= 2.0D-01, -3.7D-01, -1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.156384 6 C px 131 -8.241260 5 C px
287 -8.142703 13 N px 132 -7.063016 5 C py
74 6.666718 3 C py 46 -6.201567 2 C pz
257 -5.964116 12 N s 161 5.867275 6 C py
286 -5.573493 13 N s 17 5.142587 1 C pz
Vector 128 Occ=0.000000D+00 E= 4.323489D-01
MO Center= -3.0D-01, -9.1D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.414357 7 C s 43 7.576707 2 C s
257 -7.299462 12 N s 104 -7.103170 4 C pz
15 -6.615175 1 C px 160 6.209108 6 C px
45 -6.088095 2 C py 103 -6.003159 4 C py
16 -5.802902 1 C py 259 5.342656 12 N py
Vector 129 Occ=0.000000D+00 E= 4.339668D-01
MO Center= -5.6D-01, 1.0D+00, -8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.301477 7 C s 45 -14.005378 2 C py
101 -9.588497 4 C s 44 -8.289155 2 C px
102 7.207468 4 C px 286 6.953484 13 N s
43 5.681097 2 C s 15 4.658793 1 C px
10 -4.617362 1 C s 14 -4.593503 1 C s
Vector 130 Occ=0.000000D+00 E= 4.406527D-01
MO Center= 6.8D-01, 6.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.042773 7 C s 16 20.328552 1 C py
101 15.061992 4 C s 43 -10.149212 2 C s
102 -10.127382 4 C px 45 8.316348 2 C py
72 8.102890 3 C s 74 7.936551 3 C py
14 7.119819 1 C s 162 6.900095 6 C pz
Vector 131 Occ=0.000000D+00 E= 4.432663D-01
MO Center= -1.2D-02, 8.7D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -19.357013 1 C py 161 9.705130 6 C py
101 -8.897713 4 C s 44 -8.225021 2 C px
257 -6.463281 12 N s 73 6.450725 3 C px
43 6.402062 2 C s 131 6.093963 5 C px
317 -5.468102 14 N py 216 5.005098 9 H s
Vector 132 Occ=0.000000D+00 E= 4.466440D-01
MO Center= 5.4D-02, -2.8D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -11.146499 6 C px 257 -7.655408 12 N s
131 7.036904 5 C px 74 -7.036215 3 C py
16 -6.873027 1 C py 44 -6.850131 2 C px
547 -6.610331 23 H s 373 4.949746 16 O s
316 4.869584 14 N px 317 4.711639 14 N py
Vector 133 Occ=0.000000D+00 E= 4.512930D-01
MO Center= 2.7D-01, -3.8D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.148248 7 C s 101 14.906451 4 C s
16 14.109066 1 C py 15 11.966127 1 C px
43 -11.588064 2 C s 45 11.548261 2 C py
131 -9.514937 5 C px 74 9.491479 3 C py
317 -9.009519 14 N py 73 -8.420595 3 C px
Vector 134 Occ=0.000000D+00 E= 4.566317D-01
MO Center= -7.0D-01, 6.7D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.306327 7 C s 44 13.751393 2 C px
74 12.257446 3 C py 101 10.260710 4 C s
344 -9.127969 15 O s 16 8.817993 1 C py
73 -8.492305 3 C px 46 8.390917 2 C pz
160 8.282691 6 C px 15 -7.814164 1 C px
Vector 135 Occ=0.000000D+00 E= 4.586351D-01
MO Center= 1.1D-01, 5.6D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.115983 7 C s 101 -22.925331 4 C s
16 -21.512774 1 C py 72 -13.451816 3 C s
74 -13.191700 3 C py 43 12.871654 2 C s
102 12.634612 4 C px 14 -12.521408 1 C s
104 10.733287 4 C pz 45 -10.426502 2 C py
Vector 136 Occ=0.000000D+00 E= 4.619289D-01
MO Center= -4.3D-01, -7.4D-01, -3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.342602 2 C px 188 -6.037008 7 C s
75 -5.847467 3 C pz 160 5.369832 6 C px
104 5.338757 4 C pz 15 -5.190085 1 C px
73 -5.061638 3 C px 162 5.025535 6 C pz
133 -4.792948 5 C pz 518 -4.562879 21 O s
Vector 137 Occ=0.000000D+00 E= 4.657076D-01
MO Center= -7.8D-02, 3.0D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.901843 7 C s 45 -18.897214 2 C py
101 -8.520366 4 C s 14 -7.181385 1 C s
162 6.553260 6 C pz 103 -6.356389 4 C py
190 -6.236158 7 C py 102 5.810536 4 C px
259 5.692638 12 N py 46 5.286422 2 C pz
Vector 138 Occ=0.000000D+00 E= 4.685932D-01
MO Center= 4.0D-01, 1.2D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.035875 7 C s 16 -7.530737 1 C py
75 5.774214 3 C pz 101 -5.654992 4 C s
17 5.583481 1 C pz 46 -5.503500 2 C pz
317 5.413566 14 N py 97 5.065384 4 C s
316 4.279238 14 N px 162 -4.262603 6 C pz
Vector 139 Occ=0.000000D+00 E= 4.727469D-01
MO Center= 2.2D-02, -1.9D-01, -4.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.171535 5 C py 103 -14.874808 4 C py
161 -12.602543 6 C py 74 9.827649 3 C py
45 -7.853123 2 C py 257 7.646938 12 N s
286 7.224274 13 N s 44 7.187094 2 C px
160 -6.684445 6 C px 46 6.110477 2 C pz
Vector 140 Occ=0.000000D+00 E= 4.815396D-01
MO Center= -3.7D-01, -5.8D-01, -7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.628502 4 C py 288 7.973840 13 N py
132 7.782741 5 C py 315 -7.746117 14 N s
44 -6.471065 2 C px 191 -5.725778 7 C pz
15 5.647776 1 C px 74 5.086785 3 C py
17 4.888877 1 C pz 259 4.353324 12 N py
Vector 141 Occ=0.000000D+00 E= 4.863669D-01
MO Center= 3.8D-03, 6.3D-01, 1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 13.992992 6 C py 317 -13.069153 14 N py
132 -12.664237 5 C py 103 9.777026 4 C py
257 8.244345 12 N s 74 -5.714154 3 C py
460 5.640197 19 O s 489 -4.907305 20 O s
344 -4.823166 15 O s 15 4.672440 1 C px
Vector 142 Occ=0.000000D+00 E= 4.924947D-01
MO Center= 9.2D-02, 2.0D-01, -4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.417402 7 C s 15 -9.465381 1 C px
316 -8.393811 14 N px 160 8.157556 6 C px
101 -7.244415 4 C s 402 7.232796 17 O s
315 -7.039494 14 N s 489 7.019441 20 O s
43 6.509684 2 C s 73 6.500152 3 C px
Vector 143 Occ=0.000000D+00 E= 4.940734D-01
MO Center= 1.6D-01, -1.1D+00, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.834719 4 C py 288 9.629855 13 N py
431 8.356968 18 O s 131 6.467851 5 C px
97 -6.424946 4 C s 286 -6.275704 13 N s
132 5.965031 5 C py 74 5.443847 3 C py
44 5.283386 2 C px 45 -4.780661 2 C py
Vector 144 Occ=0.000000D+00 E= 5.038826D-01
MO Center= 9.0D-02, -7.7D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -13.853829 2 C px 74 -13.402115 3 C py
45 11.476840 2 C py 15 9.982379 1 C px
287 7.985602 13 N px 103 7.935164 4 C py
102 -7.259208 4 C px 160 -7.068612 6 C px
73 5.988776 3 C px 258 5.698287 12 N px
center of mass
--------------
x = 0.04960073 y = -0.04544971 z = 0.03355592
moments of inertia (a.u.)
------------------
3766.577448539230 -114.625323548408 -529.008388283582
-114.625323548408 3591.606945049168 301.669830064042
-529.008388283582 301.669830064042 6547.735615945540
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.355597 -2.799601 -2.799601 5.243605
1 0 1 0 0.997088 0.210077 0.210077 0.576934
1 0 0 1 -0.264075 -1.191043 -1.191043 2.118011
2 2 0 0 -105.325034 -861.339349 -861.339349 1617.353664
2 1 1 0 -0.525429 -31.697202 -31.697202 62.868974
2 1 0 1 -3.464836 -138.728982 -138.728982 273.993129
2 0 2 0 -102.039571 -922.400844 -922.400844 1742.762116
2 0 1 1 0.844704 77.745497 77.745497 -154.646289
2 0 0 2 -74.631251 -145.132473 -145.132473 215.633695
Line search:
step= 1.00 grad=-1.6D-03 hess= 4.1D-04 energy= -960.258551 mode=downhill
new step= 1.98 predicted energy= -960.258942
--------
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 C 6.0000 0.18894369 1.35565890 -0.04436218
2 C 6.0000 -1.00794309 0.67909458 -0.15608472
3 C 6.0000 -1.13134297 -0.80264005 -0.38466093
4 C 6.0000 0.02644690 -1.45786233 0.27988924
5 C 6.0000 1.21142263 -0.83139312 0.42330326
6 C 6.0000 1.34176185 0.54633937 0.15652097
7 C 6.0000 0.27407350 2.84800953 -0.17827208
8 H 1.0000 1.14121212 3.11980353 -0.77167327
9 H 1.0000 0.37531355 3.31720553 0.80024986
10 H 1.0000 -0.62014206 3.24968578 -0.64330131
11 H 1.0000 2.06084473 -1.37714574 0.80443708
12 N 7.0000 -2.23598334 1.36328555 -0.32892626
13 N 7.0000 -0.08951879 -2.83003804 0.64418687
14 N 7.0000 2.66611737 1.05741627 0.27114678
15 O 8.0000 -3.10436185 0.77908267 -0.99012319
16 O 8.0000 -2.43187425 2.46268526 0.18658763
17 O 8.0000 0.90025485 -3.40173307 1.09201749
18 O 8.0000 -1.18011535 -3.38052006 0.49240692
19 O 8.0000 2.85997322 2.26986360 0.33676778
20 O 8.0000 3.60359350 0.25903438 0.31177393
21 O 8.0000 -1.12156569 -1.15683740 -1.76783871
22 H 1.0000 -1.80321785 -0.62092684 -2.18999449
23 H 1.0000 -2.06620036 -1.16219198 0.05040614
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1273.7211613236
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8572574953 0.6366884711 0.0485883712
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.58619E-07
Largest S eigenvalue : 6.27867E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.59D-07 1.06D-06 1.39D-06 1.52D-06 3.51D-06 6.28D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 82791.4
Time prior to 1st pass: 82791.4
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685069
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2541272413 -2.23D+03 7.14D-04 3.12D-02 83154.8
d= 0,ls=0.0,diis 2 -960.2586728316 -4.55D-03 1.15D-04 9.17D-04 83518.2
d= 0,ls=0.0,diis 3 -960.2584781498 1.95D-04 7.44D-05 3.45D-03 83881.3
d= 0,ls=0.0,diis 4 -960.2587875243 -3.09D-04 2.00D-05 1.19D-04 84244.4
d= 0,ls=0.0,diis 5 -960.2587977080 -1.02D-05 7.68D-06 2.05D-05 84607.8
d= 0,ls=0.0,diis 6 -960.2587996876 -1.98D-06 3.11D-06 1.65D-06 84970.7
d= 0,ls=0.0,diis 7 -960.2587998139 -1.26D-07 1.27D-06 6.11D-07 85331.9
Total DFT energy = -960.258799813926
One electron energy = -3861.739122641657
Coulomb energy = 1747.979585892036
Exchange-Corr. energy = -120.220424387894
Nuclear repulsion energy = 1273.721161323588
Numeric. integr. density = 125.999958963819
Total iterative time = 2540.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011678D+01
MO Center= 2.7D-01, 2.8D+00, -1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565130 7 C s 176 0.454888 7 C s
Vector 18 Occ=2.000000D+00 E=-1.146258D+00
MO Center= -2.5D+00, 1.5D+00, -3.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.391178 12 N s 365 0.266257 16 O s
336 0.260072 15 O s 340 0.150795 15 O s
369 0.150326 16 O s
Vector 19 Occ=2.000000D+00 E=-1.140111D+00
MO Center= -6.8D-02, -3.0D+00, 7.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.391299 13 N s 394 -0.262246 17 O s
423 -0.260047 18 O s 398 -0.150303 17 O s
Vector 20 Occ=2.000000D+00 E=-1.139177D+00
MO Center= 2.9D+00, 1.1D+00, 3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.388425 14 N s 452 0.263424 19 O s
481 0.258546 20 O s 456 0.151760 19 O s
Vector 21 Occ=2.000000D+00 E=-9.665708D-01
MO Center= -2.4D+00, 1.3D+00, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.344770 16 O s 336 0.336360 15 O s
369 -0.238665 16 O s 340 0.234001 15 O s
251 -0.157365 12 N py
Vector 22 Occ=2.000000D+00 E=-9.599168D-01
MO Center= -1.8D-01, -3.0D+00, 6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.350279 18 O s 394 -0.348612 17 O s
398 -0.250926 17 O s 427 0.249606 18 O s
279 -0.199002 13 N px
Vector 23 Occ=2.000000D+00 E=-9.544339D-01
MO Center= 3.0D+00, 1.2D+00, 3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.355930 20 O s 452 -0.354904 19 O s
456 -0.257198 19 O s 485 0.253903 20 O s
309 -0.196756 14 N py
Vector 24 Occ=2.000000D+00 E=-9.435543D-01
MO Center= -1.3D+00, -8.8D-01, -1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.474044 21 O s 514 -0.314093 21 O s
64 -0.165395 3 C s 506 0.160721 21 O s
Vector 25 Occ=2.000000D+00 E=-8.115462D-01
MO Center= 2.7D-01, 2.3D-01, 2.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.235690 6 C s 6 -0.218841 1 C s
35 -0.197318 2 C s 122 -0.182835 5 C s
93 -0.174807 4 C s
Vector 26 Occ=2.000000D+00 E=-7.509058D-01
MO Center= -3.7D-01, -3.3D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.256524 4 C s 35 -0.211893 2 C s
122 0.171432 5 C s 6 -0.162809 1 C s
Vector 27 Occ=2.000000D+00 E=-7.371567D-01
MO Center= 5.0D-01, 1.7D-01, 6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.252104 6 C s 35 0.167365 2 C s
93 0.165724 4 C s
Vector 28 Occ=2.000000D+00 E=-6.695170D-01
MO Center= 1.0D-01, 1.6D+00, -8.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.293955 7 C s 6 -0.220840 1 C s
Vector 29 Occ=2.000000D+00 E=-6.327484D-01
MO Center= 3.4D-01, -4.9D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205500 13 N s 307 -0.169032 14 N s
122 0.158940 5 C s
Vector 30 Occ=2.000000D+00 E=-6.093786D-01
MO Center= -2.3D-01, -4.1D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.317473 3 C s 122 0.270927 5 C s
Vector 31 Occ=2.000000D+00 E=-5.755796D-01
MO Center= 7.8D-02, 8.8D-01, -3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.277364 7 C s 6 -0.216359 1 C s
278 -0.151929 13 N s
Vector 32 Occ=2.000000D+00 E=-5.000030D-01
MO Center= -6.2D-01, 1.1D+00, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.230720 12 N s 340 0.205988 15 O s
336 0.191655 15 O s 369 0.182782 16 O s
365 0.176842 16 O s 307 0.173748 14 N s
35 0.160525 2 C s
Vector 33 Occ=2.000000D+00 E=-4.899816D-01
MO Center= 2.5D-01, -7.4D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.174906 13 N s 456 0.174120 19 O s
307 -0.173099 14 N s 452 0.163694 19 O s
93 -0.160537 4 C s
Vector 34 Occ=2.000000D+00 E=-4.666282D-01
MO Center= 2.3D-01, -1.6D+00, 4.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.192137 18 O s 398 0.190220 17 O s
394 0.181381 17 O s 423 0.180239 18 O s
278 -0.178233 13 N s 280 0.168804 13 N py
Vector 35 Occ=2.000000D+00 E=-4.544051D-01
MO Center= -6.8D-01, 4.1D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.142637 12 N pz 188 0.137293 7 C s
Vector 36 Occ=2.000000D+00 E=-4.394078D-01
MO Center= 1.3D+00, 2.7D-01, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.237631 7 C s 310 -0.236426 14 N pz
16 -0.184484 1 C py 306 -0.150386 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.361239D-01
MO Center= -9.3D-01, -6.9D-01, 2.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.199691 13 N pz 252 0.189594 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.286022D-01
MO Center= -1.7D-01, 9.0D-01, -1.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.183483 14 N pz 252 -0.162887 12 N pz
369 0.155994 16 O s
Vector 39 Occ=2.000000D+00 E=-4.236274D-01
MO Center= 3.5D-01, -3.4D-01, 2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.143864 17 O s 308 -0.142495 14 N px
394 -0.130089 17 O s
Vector 40 Occ=2.000000D+00 E=-4.230407D-01
MO Center= 3.5D-01, 2.9D-02, 4.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.252850 7 C s 485 -0.162192 20 O s
340 -0.157295 15 O s 16 -0.152348 1 C py
Vector 41 Occ=2.000000D+00 E=-4.173632D-01
MO Center= 5.9D-02, -1.1D+00, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.178232 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.071817D-01
MO Center= -1.1D+00, -4.6D-01, -9.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.160471 12 N py 68 0.154465 3 C s
Vector 43 Occ=2.000000D+00 E=-4.056981D-01
MO Center= 1.0D+00, -4.5D-01, 3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.159904 14 N py 456 0.159208 19 O s
Vector 44 Occ=2.000000D+00 E=-3.822224D-01
MO Center= 7.7D-01, 4.7D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.138288 7 C py 124 -0.135293 5 C py
6 0.130711 1 C s 309 -0.129795 14 N py
Vector 45 Occ=2.000000D+00 E=-3.718289D-01
MO Center= -5.7D-01, -1.1D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.144483 3 C py 67 0.132842 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.338067D-01
MO Center= 3.2D-01, 2.5D+00, 3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.254040 7 C pz 215 0.213099 9 H s
179 0.174265 7 C pz 187 0.166141 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.194922D-01
MO Center= -2.2D-02, 4.0D-02, -3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.160106 5 C px 94 -0.151570 4 C px
Vector 48 Occ=2.000000D+00 E=-3.082445D-01
MO Center= -1.2D-02, 9.5D-01, -3.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.201138 1 C py 188 -0.176063 7 C s
182 0.175040 7 C py 512 -0.155539 21 O py
Vector 49 Occ=2.000000D+00 E=-2.930002D-01
MO Center= 1.7D-01, 1.5D+00, -2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.190044 7 C px 225 -0.175721 10 H s
Vector 50 Occ=2.000000D+00 E=-2.655183D-01
MO Center= -5.9D-01, -2.9D-01, -5.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.166790 21 O s 512 0.155365 21 O py
Vector 51 Occ=2.000000D+00 E=-2.504682D-01
MO Center= 4.2D-01, 8.1D-02, -4.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.182662 6 C pz 125 -0.176900 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.208391D-01
MO Center= -5.1D-01, 5.0D-01, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.197519 16 O px 370 0.182497 16 O px
453 -0.161080 19 O px 337 0.152717 15 O px
Vector 53 Occ=2.000000D+00 E=-2.139544D-01
MO Center= -2.1D+00, 1.0D+00, -2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.245729 16 O pz 339 0.232015 15 O pz
372 -0.228221 16 O pz 44 0.225093 2 C px
343 0.216088 15 O pz 257 0.205789 12 N s
364 -0.165535 16 O pz 335 0.155751 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.087165D-01
MO Center= -1.0D+00, -1.2D+00, -5.9D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.204202 18 O py 429 -0.185863 18 O py
337 0.167504 15 O px 338 -0.165086 15 O py
341 0.162164 15 O px 342 -0.156324 15 O py
44 -0.153655 2 C px
Vector 55 Occ=2.000000D+00 E=-2.072640D-01
MO Center= -1.3D-01, -2.8D+00, 5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.340211 7 C s 426 -0.280950 18 O pz
430 -0.256676 18 O pz 397 0.250964 17 O pz
401 0.230710 17 O pz 422 -0.188966 18 O pz
101 -0.170651 4 C s 393 0.168201 17 O pz
45 -0.151370 2 C py
Vector 56 Occ=2.000000D+00 E=-2.054492D-01
MO Center= 2.0D+00, 3.5D-01, 3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.248961 14 N s 484 0.205605 20 O pz
488 0.187508 20 O pz 160 -0.175247 6 C px
455 -0.166809 19 O pz 459 -0.154340 19 O pz
482 0.151416 20 O px
Vector 57 Occ=2.000000D+00 E=-2.028071D-01
MO Center= 2.4D+00, 9.5D-01, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.283179 7 C s 455 0.248724 19 O pz
484 -0.242702 20 O pz 459 0.229074 19 O pz
488 -0.221996 20 O pz 451 0.167391 19 O pz
480 -0.162770 20 O pz 482 0.150107 20 O px
Vector 58 Occ=2.000000D+00 E=-1.956343D-01
MO Center= -1.9D+00, 9.6D-01, -7.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.292721 16 O px 370 0.282709 16 O px
338 0.214062 15 O py 362 0.198356 16 O px
342 0.192041 15 O py
Vector 59 Occ=2.000000D+00 E=-1.909327D-01
MO Center= -5.5D-01, -1.7D+00, -2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.188347 21 O px 515 0.174356 21 O px
512 0.173134 21 O py 516 0.168422 21 O py
395 -0.151770 17 O px
Vector 60 Occ=2.000000D+00 E=-1.823112D-01
MO Center= -3.4D-01, -1.8D+00, 3.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -0.181133 18 O py 400 0.179382 17 O py
396 0.179357 17 O py 425 -0.179340 18 O py
287 -0.175167 13 N px 395 0.156584 17 O px
Vector 61 Occ=2.000000D+00 E=-1.782778D-01
MO Center= 2.4D+00, 1.0D+00, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.290696 19 O px 457 -0.285482 19 O px
483 0.254652 20 O py 487 0.225465 20 O py
188 -0.210225 7 C s 449 -0.196976 19 O px
317 -0.187948 14 N py 460 0.184384 19 O s
479 0.174766 20 O py
Vector 62 Occ=2.000000D+00 E=-1.747687D-01
MO Center= -2.8D-01, -1.1D-02, -4.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.198417 7 C s 38 -0.183083 2 C pz
9 -0.181124 1 C pz 96 0.158946 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.109160D-01
MO Center= 2.1D-01, 4.0D-02, 5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.223748 6 C pz 158 -0.223565 6 C pz
38 0.193781 2 C pz 42 0.183118 2 C pz
96 0.167453 4 C pz 100 0.161710 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.905436D-02
MO Center= -8.6D-01, 4.8D-02, 6.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.213748 1 C pz 256 -0.209286 12 N pz
227 -0.190539 10 H s 17 0.186247 1 C pz
9 0.185953 1 C pz 252 -0.184975 12 N pz
129 -0.167496 5 C pz 285 0.163934 13 N pz
372 0.158426 16 O pz 188 0.155374 7 C s
Vector 65 Occ=0.000000D+00 E= 3.195730D-02
MO Center= 1.2D+00, -1.2D-01, 3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.810330 7 C s 16 0.510006 1 C py
74 0.438697 3 C py 101 0.418886 4 C s
45 0.329698 2 C py 43 -0.308949 2 C s
547 0.297682 23 H s 314 -0.278576 14 N pz
102 -0.244791 4 C px 310 -0.243867 14 N pz
Vector 66 Occ=0.000000D+00 E= 8.127762D-02
MO Center= 3.6D-03, 5.6D-02, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.729959 3 C pz 227 -0.691340 10 H s
74 0.688331 3 C py 537 -0.627136 22 H s
188 -0.516580 7 C s 16 0.509007 1 C py
15 0.496574 1 C px 101 0.493682 4 C s
547 0.475009 23 H s 44 -0.463427 2 C px
Vector 67 Occ=0.000000D+00 E= 9.724179D-02
MO Center= -8.5D-02, 3.0D+00, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.930470 7 C s 45 3.251327 2 C py
101 2.707295 4 C s 43 -2.695085 2 C s
74 2.161678 3 C py 44 1.856124 2 C px
227 1.832994 10 H s 217 1.780389 9 H s
207 1.630442 8 H s 102 -1.423133 4 C px
Vector 68 Occ=0.000000D+00 E= 1.125466D-01
MO Center= -1.3D+00, 5.8D-01, -8.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.229766 7 C s 101 -6.960055 4 C s
72 -4.983338 3 C s 102 4.562117 4 C px
14 -4.276600 1 C s 45 -4.102194 2 C py
73 3.585809 3 C px 74 -3.580614 3 C py
16 -3.539262 1 C py 130 -3.243856 5 C s
Vector 69 Occ=0.000000D+00 E= 1.180807D-01
MO Center= 1.8D-01, 1.3D+00, 4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.551807 9 H s 227 2.957462 10 H s
237 -2.636743 11 H s 188 2.407227 7 C s
191 2.161377 7 C pz 207 2.080457 8 H s
74 -2.002177 3 C py 75 1.955891 3 C pz
547 -1.787154 23 H s 131 1.645150 5 C px
Vector 70 Occ=0.000000D+00 E= 1.257525D-01
MO Center= 1.5D+00, -8.9D-02, 4.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.761723 11 H s 131 -4.108398 5 C px
188 3.691287 7 C s 132 3.007388 5 C py
547 -2.981007 23 H s 207 2.769187 8 H s
286 -2.378463 13 N s 103 -2.246125 4 C py
315 -2.227265 14 N s 73 -2.007891 3 C px
Vector 71 Occ=0.000000D+00 E= 1.346237D-01
MO Center= -1.5D+00, 5.4D-01, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.447370 23 H s 227 3.801226 10 H s
188 -3.770319 7 C s 74 3.607183 3 C py
75 -3.385917 3 C pz 16 3.206906 1 C py
217 -3.038390 9 H s 43 -2.307978 2 C s
537 -2.280082 22 H s 101 1.865665 4 C s
Vector 72 Occ=0.000000D+00 E= 1.413490D-01
MO Center= 2.5D-01, 1.9D+00, -8.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.544237 10 H s 207 4.498281 8 H s
237 -4.153828 11 H s 547 3.918738 23 H s
73 3.310798 3 C px 189 -3.155365 7 C px
131 2.841455 5 C px 132 -2.288474 5 C py
103 1.736622 4 C py 161 1.702018 6 C py
Vector 73 Occ=0.000000D+00 E= 1.462765D-01
MO Center= -1.9D-01, 3.9D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.489195 9 H s 227 2.480589 10 H s
191 2.366520 7 C pz 207 2.142477 8 H s
17 -1.819497 1 C pz 188 1.688397 7 C s
286 1.360280 13 N s 45 -1.207938 2 C py
75 -1.186154 3 C pz 537 -1.136429 22 H s
Vector 74 Occ=0.000000D+00 E= 1.535623D-01
MO Center= -1.9D-01, 1.1D+00, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.476941 7 C s 257 8.428998 12 N s
44 7.393209 2 C px 43 -4.921948 2 C s
315 4.388370 14 N s 159 -2.746141 6 C s
190 2.633297 7 C py 73 -2.602766 3 C px
45 2.530650 2 C py 101 2.350999 4 C s
Vector 75 Occ=0.000000D+00 E= 1.670597D-01
MO Center= 1.0D-01, -1.4D+00, 4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -8.917039 13 N s 103 -8.867011 4 C py
161 -4.084554 6 C py 160 -3.519012 6 C px
132 2.452047 5 C py 547 -2.386470 23 H s
72 2.294962 3 C s 45 -2.271603 2 C py
104 2.215634 4 C pz 102 -2.214096 4 C px
Vector 76 Occ=0.000000D+00 E= 1.773876D-01
MO Center= 4.1D-01, 5.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.463697 2 C px 160 6.377198 6 C px
257 5.816002 12 N s 315 -5.741902 14 N s
188 -3.541706 7 C s 101 3.490795 4 C s
75 -3.229957 3 C pz 227 2.805275 10 H s
207 -2.802578 8 H s 237 -2.783746 11 H s
Vector 77 Occ=0.000000D+00 E= 1.794534D-01
MO Center= 3.8D-01, -2.0D-01, -1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.870134 7 C s 45 -10.605330 2 C py
16 -9.814095 1 C py 101 -9.701875 4 C s
160 8.550870 6 C px 15 -8.227339 1 C px
102 8.013341 4 C px 257 7.109263 12 N s
14 -6.593681 1 C s 72 -6.306741 3 C s
Vector 78 Occ=0.000000D+00 E= 1.890731D-01
MO Center= -9.8D-02, 7.3D-01, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.840099 7 C s 44 7.881315 2 C px
16 7.115760 1 C py 101 7.027700 4 C s
160 4.855213 6 C px 74 4.778740 3 C py
43 -3.946792 2 C s 315 -3.835928 14 N s
45 3.691883 2 C py 14 3.387730 1 C s
Vector 79 Occ=0.000000D+00 E= 1.931760D-01
MO Center= 1.6D-01, 6.2D-01, -1.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.372819 7 C s 101 11.670025 4 C s
45 9.768439 2 C py 16 8.720129 1 C py
14 8.340501 1 C s 190 7.068746 7 C py
286 -6.668043 13 N s 46 6.207148 2 C pz
74 5.751595 3 C py 72 5.459085 3 C s
Vector 80 Occ=0.000000D+00 E= 1.983510D-01
MO Center= 3.4D-01, 1.2D+00, -2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.514571 4 C py 460 3.839109 19 O s
315 -3.356912 14 N s 286 3.288628 13 N s
227 -3.095827 10 H s 547 3.069457 23 H s
161 2.996749 6 C py 191 -2.846092 7 C pz
317 -2.619467 14 N py 237 2.413988 11 H s
Vector 81 Occ=0.000000D+00 E= 2.069274D-01
MO Center= -5.9D-01, 1.3D+00, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.726396 4 C s 188 7.454639 7 C s
72 -6.308459 3 C s 14 -6.010479 1 C s
73 5.313192 3 C px 74 -5.278801 3 C py
190 -4.977232 7 C py 207 4.953563 8 H s
130 -4.507419 5 C s 45 -3.931816 2 C py
Vector 82 Occ=0.000000D+00 E= 2.157371D-01
MO Center= 1.5D-01, 1.3D-01, 8.7D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.333983 7 C s 101 9.993580 4 C s
74 9.754475 3 C py 16 7.209729 1 C py
45 7.025463 2 C py 43 -6.255359 2 C s
14 5.618786 1 C s 15 5.185565 1 C px
72 5.054824 3 C s 102 -4.892499 4 C px
Vector 83 Occ=0.000000D+00 E= 2.182654D-01
MO Center= -1.7D+00, -1.6D-01, 1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.482324 3 C px 547 7.921208 23 H s
188 5.050685 7 C s 101 -4.897249 4 C s
207 -3.788642 8 H s 15 -3.769828 1 C px
257 -3.631869 12 N s 72 -3.612672 3 C s
189 3.238350 7 C px 286 -2.999130 13 N s
Vector 84 Occ=0.000000D+00 E= 2.216466D-01
MO Center= -4.5D-01, -1.7D-02, 1.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.100073 7 C s 257 9.739852 12 N s
102 9.101814 4 C px 315 -8.219905 14 N s
45 -8.190799 2 C py 160 7.862321 6 C px
101 -5.683275 4 C s 72 -5.259213 3 C s
44 4.924858 2 C px 14 -4.819339 1 C s
Vector 85 Occ=0.000000D+00 E= 2.224008D-01
MO Center= 1.5D-01, 1.6D+00, -9.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.805965 7 C s 44 9.151987 2 C px
286 -7.730982 13 N s 74 7.478796 3 C py
101 6.776914 4 C s 257 6.034660 12 N s
43 -4.869409 2 C s 344 -4.797267 15 O s
103 -4.452251 4 C py 315 -4.304621 14 N s
Vector 86 Occ=0.000000D+00 E= 2.317889D-01
MO Center= 1.5D+00, -7.2D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.986084 7 C s 237 -7.240331 11 H s
131 7.187514 5 C px 133 5.609927 5 C pz
103 5.495438 4 C py 45 4.628801 2 C py
132 -4.613682 5 C py 104 -4.313746 4 C pz
101 4.170168 4 C s 286 4.072887 13 N s
Vector 87 Occ=0.000000D+00 E= 2.376054D-01
MO Center= 8.9D-01, 6.7D-01, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.571058 7 C s 315 9.102792 14 N s
101 -7.147449 4 C s 227 6.668018 10 H s
45 -5.313908 2 C py 72 -5.296916 3 C s
15 -4.861957 1 C px 104 4.727656 4 C pz
74 -4.705414 3 C py 14 -4.611886 1 C s
Vector 88 Occ=0.000000D+00 E= 2.389008D-01
MO Center= -2.7D-02, 7.5D-01, -5.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -5.020972 7 C pz 227 -4.577624 10 H s
75 4.455801 3 C pz 15 4.396650 1 C px
188 -4.368482 7 C s 14 4.355421 1 C s
237 -3.895060 11 H s 104 -3.889091 4 C pz
17 3.644149 1 C pz 518 3.620050 21 O s
Vector 89 Occ=0.000000D+00 E= 2.432696D-01
MO Center= -7.6D-01, -5.1D-01, 3.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.257425 7 C s 101 11.110343 4 C s
16 8.515166 1 C py 45 7.527296 2 C py
74 7.375540 3 C py 257 7.261656 12 N s
75 -6.791174 3 C pz 14 6.111634 1 C s
102 -5.918672 4 C px 43 -5.528770 2 C s
Vector 90 Occ=0.000000D+00 E= 2.478060D-01
MO Center= -1.8D-01, -4.5D-01, -3.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.699949 3 C py 75 -7.090766 3 C pz
547 6.800522 23 H s 315 6.059780 14 N s
16 6.039761 1 C py 15 6.003688 1 C px
188 -5.348048 7 C s 45 -4.702807 2 C py
237 -4.541871 11 H s 132 -4.404784 5 C py
Vector 91 Occ=0.000000D+00 E= 2.506163D-01
MO Center= -3.2D-01, 1.1D-01, 6.7D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.154728 7 C s 45 13.740769 2 C py
286 10.747264 13 N s 101 9.398341 4 C s
257 -8.939383 12 N s 103 7.259231 4 C py
104 -6.959659 4 C pz 14 5.254915 1 C s
190 5.032890 7 C py 75 4.820584 3 C pz
Vector 92 Occ=0.000000D+00 E= 2.578095D-01
MO Center= -2.0D-01, 1.7D-02, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.898480 7 C s 45 12.458917 2 C py
101 10.445154 4 C s 286 8.742717 13 N s
103 8.162179 4 C py 102 -7.196201 4 C px
14 6.416621 1 C s 315 -6.316613 14 N s
16 5.894164 1 C py 190 5.883939 7 C py
Vector 93 Occ=0.000000D+00 E= 2.622172D-01
MO Center= 5.5D-01, 6.8D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.626233 7 C s 16 -17.931764 1 C py
101 -13.061746 4 C s 74 -12.116803 3 C py
43 10.148861 2 C s 102 8.539085 4 C px
161 7.863728 6 C py 286 7.187041 13 N s
44 -6.901434 2 C px 72 -6.560996 3 C s
Vector 94 Occ=0.000000D+00 E= 2.651134D-01
MO Center= 3.3D-01, 7.3D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.919856 14 N s 373 -7.200969 16 O s
259 5.619564 12 N py 188 5.460306 7 C s
344 4.073311 15 O s 46 -4.072005 2 C pz
286 -4.059793 13 N s 257 4.059450 12 N s
227 -4.055522 10 H s 133 -4.027278 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.712343D-01
MO Center= 2.4D-01, 1.4D+00, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -6.647859 3 C py 257 -6.477468 12 N s
73 6.244031 3 C px 44 -6.154826 2 C px
188 6.119724 7 C s 373 5.477077 16 O s
43 4.473065 2 C s 101 -4.364951 4 C s
315 -4.216689 14 N s 259 -4.149253 12 N py
Vector 96 Occ=0.000000D+00 E= 2.763401D-01
MO Center= 8.1D-01, 4.5D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.726621 7 C s 45 -8.756277 2 C py
489 -7.733658 20 O s 317 -7.156814 14 N py
101 -6.732589 4 C s 402 -6.534818 17 O s
131 6.370502 5 C px 74 -6.067258 3 C py
460 5.965513 19 O s 287 5.951081 13 N px
Vector 97 Occ=0.000000D+00 E= 2.818183D-01
MO Center= 1.5D-01, -6.5D-02, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.204976 7 C s 45 -8.865416 2 C py
315 -7.486793 14 N s 257 -6.617423 12 N s
160 5.988405 6 C px 103 -5.768451 4 C py
489 5.663638 20 O s 74 4.860502 3 C py
402 4.789173 17 O s 17 4.525958 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.908623D-01
MO Center= -2.1D-01, 6.6D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.491692 7 C s 257 14.163685 12 N s
102 -12.118956 4 C px 16 11.226319 1 C py
315 11.123445 14 N s 43 -10.657966 2 C s
160 -10.626852 6 C px 101 10.203274 4 C s
15 9.487997 1 C px 344 -7.557668 15 O s
Vector 99 Occ=0.000000D+00 E= 2.916419D-01
MO Center= 7.0D-01, 5.7D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 14.498526 6 C py 315 -14.436718 14 N s
16 -8.631788 1 C py 132 -7.851427 5 C py
460 7.546757 19 O s 43 7.522614 2 C s
160 6.937373 6 C px 317 -6.846493 14 N py
74 -6.145105 3 C py 103 6.024229 4 C py
Vector 100 Occ=0.000000D+00 E= 2.992429D-01
MO Center= 2.1D-01, 8.6D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.783025 7 C s 16 14.547685 1 C py
315 12.141220 14 N s 17 11.442731 1 C pz
43 -11.097871 2 C s 74 10.670414 3 C py
101 9.514959 4 C s 104 -9.423016 4 C pz
44 9.113038 2 C px 257 9.074127 12 N s
Vector 101 Occ=0.000000D+00 E= 3.000050D-01
MO Center= -5.0D-01, -8.8D-02, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.797646 7 C s 286 -12.753711 13 N s
45 12.476824 2 C py 14 8.987292 1 C s
101 8.390700 4 C s 431 8.072402 18 O s
102 -6.953777 4 C px 190 6.639025 7 C py
287 6.499754 13 N px 72 5.314237 3 C s
Vector 102 Occ=0.000000D+00 E= 3.038528D-01
MO Center= -3.3D-02, -6.9D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.985141 7 C s 44 11.909349 2 C px
257 9.839044 12 N s 286 -9.321980 13 N s
101 9.308340 4 C s 16 8.897755 1 C py
103 -8.648226 4 C py 46 8.501620 2 C pz
287 7.989784 13 N px 102 -7.826742 4 C px
Vector 103 Occ=0.000000D+00 E= 3.086229D-01
MO Center= 8.3D-01, -3.2D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.246653 14 N s 286 -11.428196 13 N s
160 -10.976187 6 C px 15 9.053991 1 C px
103 -8.713694 4 C py 402 8.483790 17 O s
74 8.449815 3 C py 489 -8.034274 20 O s
287 -7.604368 13 N px 317 -6.168040 14 N py
Vector 104 Occ=0.000000D+00 E= 3.137185D-01
MO Center= -4.0D-01, 4.7D-01, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 23.426748 2 C px 257 22.004779 12 N s
160 20.924236 6 C px 315 -19.287281 14 N s
15 -9.837449 1 C px 373 -8.355213 16 O s
74 7.850336 3 C py 45 -7.735118 2 C py
131 -6.388792 5 C px 161 6.076967 6 C py
Vector 105 Occ=0.000000D+00 E= 3.209120D-01
MO Center= 8.3D-02, 4.8D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.437132 7 C s 101 -23.152653 4 C s
45 -17.640483 2 C py 16 -17.481893 1 C py
14 -16.667984 1 C s 74 -16.040502 3 C py
286 14.643613 13 N s 72 -14.059203 3 C s
190 -11.442955 7 C py 130 -10.516338 5 C s
Vector 106 Occ=0.000000D+00 E= 3.257999D-01
MO Center= -1.4D-01, -3.6D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.164076 7 C s 45 -18.325295 2 C py
103 -17.975386 4 C py 286 -15.920652 13 N s
101 -14.942451 4 C s 16 -12.939622 1 C py
257 9.805156 12 N s 315 8.957703 14 N s
15 -8.183209 1 C px 161 -7.598283 6 C py
Vector 107 Occ=0.000000D+00 E= 3.328653D-01
MO Center= -3.1D-01, 1.6D-01, -5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.715455 7 C s 45 -14.915692 2 C py
103 -13.248442 4 C py 15 -9.973586 1 C px
257 9.765964 12 N s 101 -9.656071 4 C s
161 -9.654286 6 C py 132 8.109395 5 C py
44 7.216241 2 C px 286 -6.752756 13 N s
Vector 108 Occ=0.000000D+00 E= 3.345681D-01
MO Center= -6.0D-02, -5.8D-02, 8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.625988 12 N s 315 -6.900039 14 N s
160 6.862816 6 C px 132 -6.263706 5 C py
287 -6.206551 13 N px 44 6.205858 2 C px
161 5.705330 6 C py 431 -4.759828 18 O s
402 4.570772 17 O s 39 -4.311125 2 C s
Vector 109 Occ=0.000000D+00 E= 3.371047D-01
MO Center= -5.0D-02, -6.9D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -9.422930 4 C py 188 7.805487 7 C s
286 -7.606730 13 N s 101 -7.285618 4 C s
257 7.273875 12 N s 315 6.729872 14 N s
16 -5.960333 1 C py 160 -5.207777 6 C px
17 4.658551 1 C pz 45 -4.645527 2 C py
Vector 110 Occ=0.000000D+00 E= 3.405468D-01
MO Center= 1.1D-02, 5.8D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.580108 12 N s 315 10.192053 14 N s
188 -9.179349 7 C s 43 -8.236270 2 C s
44 6.969218 2 C px 161 -6.634471 6 C py
16 5.549689 1 C py 160 -5.039751 6 C px
460 -4.544362 19 O s 46 3.768367 2 C pz
Vector 111 Occ=0.000000D+00 E= 3.504238D-01
MO Center= -1.1D-01, -1.5D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.382331 2 C px 188 -13.260328 7 C s
286 9.672259 13 N s 257 8.308404 12 N s
16 7.858691 1 C py 344 -6.829165 15 O s
101 6.682456 4 C s 15 -6.677244 1 C px
160 6.177554 6 C px 259 -6.003590 12 N py
Vector 112 Occ=0.000000D+00 E= 3.514486D-01
MO Center= 2.1D-01, 1.1D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.315233 7 C s 45 13.514127 2 C py
101 10.093665 4 C s 102 -9.901096 4 C px
16 9.572903 1 C py 103 9.477096 4 C py
15 7.968036 1 C px 286 7.122412 13 N s
190 6.557984 7 C py 72 6.175706 3 C s
Vector 113 Occ=0.000000D+00 E= 3.583998D-01
MO Center= 3.1D-01, 1.1D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.073052 2 C px 15 8.452000 1 C px
160 -7.476634 6 C px 286 -4.502141 13 N s
17 3.870164 1 C pz 189 -3.866515 7 C px
227 -3.637221 10 H s 162 -3.538370 6 C pz
104 3.494540 4 C pz 316 3.297428 14 N px
Vector 114 Occ=0.000000D+00 E= 3.667431D-01
MO Center= 5.5D-01, 1.4D-02, -6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.470372 6 C pz 315 -6.354643 14 N s
17 -6.170432 1 C pz 73 5.667194 3 C px
46 3.681241 2 C pz 74 -3.573032 3 C py
68 -3.496317 3 C s 259 -2.904752 12 N py
227 2.814570 10 H s 257 2.763316 12 N s
Vector 115 Occ=0.000000D+00 E= 3.702300D-01
MO Center= -3.6D-01, -1.9D-01, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.164612 7 C s 101 -11.467872 4 C s
16 -10.423098 1 C py 45 -8.120574 2 C py
102 7.203372 4 C px 72 -7.065300 3 C s
14 -6.761372 1 C s 74 -6.427757 3 C py
15 -6.252808 1 C px 43 5.743516 2 C s
Vector 116 Occ=0.000000D+00 E= 3.739987D-01
MO Center= -1.2D-01, -3.0D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.646142 7 C s 45 8.293252 2 C py
44 6.230154 2 C px 286 5.390540 13 N s
103 5.270100 4 C py 402 -4.193099 17 O s
257 3.953201 12 N s 287 3.730283 13 N px
315 -3.535900 14 N s 489 3.500809 20 O s
Vector 117 Occ=0.000000D+00 E= 3.794364D-01
MO Center= 7.6D-01, -1.5D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.843207 7 C s 45 8.747097 2 C py
315 -7.453544 14 N s 161 5.984637 6 C py
75 5.261628 3 C pz 101 5.027447 4 C s
14 4.977095 1 C s 286 -4.765425 13 N s
104 -4.668376 4 C pz 259 -4.478899 12 N py
Vector 118 Occ=0.000000D+00 E= 3.812435D-01
MO Center= -7.2D-02, -1.0D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -45.279948 7 C s 101 26.164927 4 C s
16 22.145165 1 C py 45 19.065710 2 C py
14 16.543426 1 C s 102 -16.142626 4 C px
72 15.261529 3 C s 74 14.239927 3 C py
130 12.020434 5 C s 43 -11.629528 2 C s
Vector 119 Occ=0.000000D+00 E= 3.900281D-01
MO Center= -2.3D-01, -1.3D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.060788 7 C s 103 -10.898503 4 C py
132 10.844834 5 C py 101 -8.767289 4 C s
160 -8.003827 6 C px 44 -7.781924 2 C px
16 -7.068110 1 C py 45 -6.999158 2 C py
131 6.745386 5 C px 287 6.656591 13 N px
Vector 120 Occ=0.000000D+00 E= 3.924045D-01
MO Center= -5.3D-01, -2.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 11.542975 3 C py 188 -10.395111 7 C s
15 8.621425 1 C px 16 8.091666 1 C py
101 7.176726 4 C s 160 -6.616209 6 C px
72 5.980112 3 C s 259 5.774825 12 N py
43 -5.446834 2 C s 73 -5.400877 3 C px
Vector 121 Occ=0.000000D+00 E= 4.018492D-01
MO Center= -2.9D-01, -2.4D-01, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.388302 12 N s 188 -11.587013 7 C s
15 6.940277 1 C px 103 6.754332 4 C py
16 6.471457 1 C py 101 5.877759 4 C s
132 -5.663398 5 C py 102 -5.610914 4 C px
287 5.256576 13 N px 43 -4.883172 2 C s
Vector 122 Occ=0.000000D+00 E= 4.083859D-01
MO Center= -1.8D-01, 5.1D-02, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -10.690872 2 C py 188 7.865705 7 C s
317 6.771470 14 N py 259 6.578764 12 N py
103 -5.893313 4 C py 14 -5.668497 1 C s
74 5.353199 3 C py 15 -5.186534 1 C px
373 -5.114702 16 O s 260 5.037436 12 N pz
Vector 123 Occ=0.000000D+00 E= 4.092077D-01
MO Center= 6.1D-02, -2.3D-01, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.185004 7 C s 45 -8.249153 2 C py
315 8.092566 14 N s 46 6.842791 2 C pz
257 6.685548 12 N s 73 6.604649 3 C px
75 -6.099128 3 C pz 547 6.017697 23 H s
14 -5.324396 1 C s 68 -5.108389 3 C s
Vector 124 Occ=0.000000D+00 E= 4.152753D-01
MO Center= -4.4D-01, 3.5D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.001499 12 N s 15 -7.836547 1 C px
188 -7.434385 7 C s 132 -6.159103 5 C py
45 6.004161 2 C py 160 5.935870 6 C px
103 5.907161 4 C py 101 5.792422 4 C s
46 -5.587030 2 C pz 72 5.561726 3 C s
Vector 125 Occ=0.000000D+00 E= 4.204035D-01
MO Center= 6.1D-01, -4.4D-01, 2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.838766 7 C s 15 -9.266245 1 C px
45 -8.933699 2 C py 101 -8.117133 4 C s
14 -6.714338 1 C s 16 -6.657632 1 C py
131 -6.546884 5 C px 132 6.536135 5 C py
103 -6.231706 4 C py 130 -5.556599 5 C s
Vector 126 Occ=0.000000D+00 E= 4.223547D-01
MO Center= -4.0D-02, 2.4D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -9.668362 4 C px 287 9.120974 13 N px
16 8.920966 1 C py 188 -7.850419 7 C s
72 6.761122 3 C s 101 6.443845 4 C s
431 6.211869 18 O s 74 6.071663 3 C py
14 5.688760 1 C s 131 5.538917 5 C px
Vector 127 Occ=0.000000D+00 E= 4.299390D-01
MO Center= 1.2D-01, -1.6D-01, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.361625 6 C px 287 -8.644155 13 N px
132 -7.652930 5 C py 131 -7.609851 5 C px
286 -6.773675 13 N s 257 -6.260137 12 N s
161 6.197332 6 C py 74 6.131815 3 C py
259 6.106265 12 N py 46 -5.723033 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.321479D-01
MO Center= -4.6D-01, -1.2D+00, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -7.140936 4 C pz 15 -6.654637 1 C px
289 4.955889 13 N pz 16 -4.763030 1 C py
160 4.625003 6 C px 43 4.516281 2 C s
257 -4.505695 12 N s 133 4.479593 5 C pz
75 4.349907 3 C pz 259 4.250574 12 N py
Vector 129 Occ=0.000000D+00 E= 4.332918D-01
MO Center= -3.5D-01, 7.9D-01, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.564323 7 C s 45 -15.368583 2 C py
101 -9.095071 4 C s 43 8.274733 2 C s
102 7.852340 4 C px 16 -6.619663 1 C py
44 -5.952988 2 C px 103 -5.845774 4 C py
315 -5.389873 14 N s 286 5.339225 13 N s
Vector 130 Occ=0.000000D+00 E= 4.409257D-01
MO Center= 7.3D-01, 5.9D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.346506 7 C s 16 -19.111109 1 C py
101 -15.107468 4 C s 102 10.040494 4 C px
43 9.620599 2 C s 74 -8.969741 3 C py
72 -8.552698 3 C s 45 -7.698587 2 C py
14 -7.212837 1 C s 162 -6.762327 6 C pz
Vector 131 Occ=0.000000D+00 E= 4.426300D-01
MO Center= 3.6D-03, 1.0D+00, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -21.137236 1 C py 161 10.189683 6 C py
101 -9.522756 4 C s 44 -7.766427 2 C px
257 -7.741197 12 N s 43 7.224697 2 C s
73 6.389680 3 C px 131 5.840417 5 C px
216 5.401420 9 H s 317 -4.888034 14 N py
Vector 132 Occ=0.000000D+00 E= 4.473434D-01
MO Center= -2.5D-01, -3.1D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.194370 6 C px 131 -8.170173 5 C px
257 8.016895 12 N s 16 8.007135 1 C py
74 7.767429 3 C py 317 -7.174269 14 N py
547 6.827551 23 H s 44 5.826874 2 C px
373 -5.652950 16 O s 161 5.598895 6 C py
Vector 133 Occ=0.000000D+00 E= 4.524012D-01
MO Center= 3.3D-01, -3.4D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.252508 7 C s 15 -13.236231 1 C px
45 -9.309418 2 C py 101 -9.015370 4 C s
316 -8.237747 14 N px 317 8.178359 14 N py
43 7.960987 2 C s 16 -7.929141 1 C py
160 7.265109 6 C px 17 6.837565 1 C pz
Vector 134 Occ=0.000000D+00 E= 4.573072D-01
MO Center= -5.9D-01, 5.4D-01, -3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.890773 7 C s 44 -18.139431 2 C px
101 -17.848385 4 C s 74 -16.450742 3 C py
16 -15.363065 1 C py 43 11.028741 2 C s
73 10.534603 3 C px 46 -9.998142 2 C pz
344 9.328722 15 O s 160 -8.963016 6 C px
Vector 135 Occ=0.000000D+00 E= 4.588959D-01
MO Center= 2.4D-01, 6.8D-01, -7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.468128 7 C s 101 21.201601 4 C s
16 20.434088 1 C py 72 13.124876 3 C s
15 12.840763 1 C px 102 -12.691132 4 C px
43 -11.970295 2 C s 74 11.912957 3 C py
14 11.799727 1 C s 104 -10.601004 4 C pz
Vector 136 Occ=0.000000D+00 E= 4.624858D-01
MO Center= -3.0D-01, -8.5D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.695371 4 C pz 75 -6.471769 3 C pz
162 6.322091 6 C pz 133 -5.625354 5 C pz
44 5.488963 2 C px 15 -5.372861 1 C px
160 4.998607 6 C px 73 -4.391996 3 C px
518 -4.258160 21 O s 17 -3.725117 1 C pz
Vector 137 Occ=0.000000D+00 E= 4.657978D-01
MO Center= -9.6D-02, 1.7D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.850383 7 C s 45 19.792332 2 C py
101 11.925884 4 C s 16 9.109296 1 C py
14 8.084101 1 C s 103 7.995138 4 C py
102 -7.169812 4 C px 131 -6.900244 5 C px
190 6.894541 7 C py 317 -6.684533 14 N py
Vector 138 Occ=0.000000D+00 E= 4.698210D-01
MO Center= 4.7D-01, 3.0D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.320375 2 C pz 16 7.172239 1 C py
74 6.840401 3 C py 17 -6.790187 1 C pz
75 -6.082289 3 C pz 103 -5.924478 4 C py
162 5.677925 6 C pz 191 5.476767 7 C pz
45 -4.654613 2 C py 227 4.565174 10 H s
Vector 139 Occ=0.000000D+00 E= 4.741392D-01
MO Center= 2.9D-02, -2.9D-01, -5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.508795 5 C py 103 -14.647985 4 C py
161 -12.944744 6 C py 74 9.089142 3 C py
257 7.525644 12 N s 45 -7.355072 2 C py
286 7.138092 13 N s 160 -7.130380 6 C px
317 6.992920 14 N py 44 6.770973 2 C px
Vector 140 Occ=0.000000D+00 E= 4.814801D-01
MO Center= -3.3D-01, -7.7D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.424858 4 C py 132 -7.669798 5 C py
315 7.635290 14 N s 288 -7.631760 13 N py
74 -6.766459 3 C py 191 5.251817 7 C pz
15 -4.992180 1 C px 44 4.690954 2 C px
17 -4.616862 1 C pz 489 -4.537388 20 O s
Vector 141 Occ=0.000000D+00 E= 4.879538D-01
MO Center= -8.3D-02, 7.7D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -12.903654 6 C py 317 12.427254 14 N py
132 11.683239 5 C py 103 -8.862865 4 C py
257 -8.438115 12 N s 460 -5.430845 19 O s
344 4.990139 15 O s 258 4.976916 12 N px
74 4.848732 3 C py 39 -4.355546 2 C s
Vector 142 Occ=0.000000D+00 E= 4.929361D-01
MO Center= -2.2D-01, 1.6D-01, -9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.004381 7 C s 15 -10.682361 1 C px
316 -7.747737 14 N px 402 7.592573 17 O s
489 7.427949 20 O s 101 -7.419916 4 C s
160 7.327800 6 C px 257 -6.834511 12 N s
45 -6.824034 2 C py 315 -6.029160 14 N s
Vector 143 Occ=0.000000D+00 E= 4.934750D-01
MO Center= 3.4D-01, -9.8D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.398938 4 C py 288 -8.939162 13 N py
431 -8.858484 18 O s 131 -7.042009 5 C px
132 -6.969720 5 C py 287 -6.954717 13 N px
97 6.944369 4 C s 160 6.258700 6 C px
102 5.890919 4 C px 188 5.834241 7 C s
Vector 144 Occ=0.000000D+00 E= 5.047630D-01
MO Center= -2.0D-01, -3.9D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -16.787022 2 C px 74 -15.378411 3 C py
15 10.668820 1 C px 45 9.634949 2 C py
287 9.550475 13 N px 103 8.875734 4 C py
73 7.642393 3 C px 160 -7.386943 6 C px
102 -7.314700 4 C px 402 -6.688759 17 O s
center of mass
--------------
x = 0.05504189 y = -0.04485196 z = 0.01540744
moments of inertia (a.u.)
------------------
3757.866424412086 -125.872811830813 -548.267273956956
-125.872811830813 3598.866718693251 309.555528472797
-548.267273956956 309.555528472797 6543.288382208915
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.419888 -3.138573 -3.138573 5.857257
1 0 1 0 1.001531 0.182421 0.182421 0.636688
1 0 0 1 -0.204470 -0.126529 -0.126529 0.048588
2 2 0 0 -105.163336 -862.994708 -862.994708 1620.826080
2 1 1 0 -0.662700 -34.730829 -34.730829 68.798957
2 1 0 1 -3.617391 -143.669180 -143.669180 283.720968
2 0 2 0 -101.896901 -919.932235 -919.932235 1737.967569
2 0 1 1 1.109127 79.454416 79.454416 -157.799705
2 0 0 2 -74.721662 -145.365576 -145.365576 216.009490
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.357052 2.561824 -0.083832 -0.002849 -0.003194 -0.002481
2 C -1.904736 1.283303 -0.294957 0.001340 0.002936 0.005608
3 C -2.137928 -1.516770 -0.726904 -0.000722 -0.001418 -0.004882
4 C 0.049977 -2.754960 0.528914 0.006480 0.001594 0.005448
5 C 2.289257 -1.571105 0.799927 -0.001910 -0.002919 -0.000866
6 C 2.535562 1.032432 0.295782 -0.003172 0.002303 -0.003829
7 C 0.517924 5.381958 -0.336885 0.001837 0.000673 0.005022
8 H 2.156578 5.895574 -1.458251 -0.001760 0.000129 -0.001974
9 H 0.709240 6.268609 1.512253 -0.001692 -0.000611 -0.000071
10 H -1.171899 6.141016 -1.215663 0.000628 0.000396 -0.001016
11 H 3.894432 -2.602428 1.520166 -0.000689 -0.000312 0.001352
12 N -4.225396 2.576236 -0.621581 0.001251 -0.000904 -0.002833
13 N -0.169166 -5.347996 1.217337 0.001600 0.001219 0.000955
14 N 5.038231 1.998227 0.512393 -0.001544 -0.000293 -0.000332
15 O -5.866393 1.472253 -1.871062 0.002095 -0.000936 0.000764
16 O -4.595576 4.653800 0.352599 0.000255 0.001865 0.001142
17 O 1.701235 -6.428343 2.063614 0.001245 0.003021 -0.001441
18 O -2.230095 -6.388257 0.930514 -0.004526 -0.002547 -0.001315
19 O 5.404566 4.289420 0.636399 0.001884 -0.004347 -0.000183
20 O 6.809804 0.489504 0.589167 0.002021 0.003516 0.000269
21 O -2.119452 -2.186106 -3.340731 -0.002088 -0.002021 0.005959
22 H -3.407588 -1.173382 -4.138490 0.000819 0.002679 -0.004388
23 H -3.904553 -2.196224 0.095254 -0.000504 -0.000829 -0.000907
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1115.58 |
----------------------------------------
| WALL | 0.29 | 1121.86 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -960.25879981 -1.5D-03 0.00531 0.00129 0.08317 0.31755 87196.3
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 1.37941 -0.00487
2 Stretch 1 6 1.42279 -0.00063
3 Stretch 1 7 1.50076 0.00035
4 Stretch 2 3 1.50433 0.00103
5 Stretch 2 12 1.41636 -0.00300
6 Stretch 3 4 1.48708 0.00175
7 Stretch 3 21 1.42784 -0.00170
8 Stretch 3 23 1.09203 0.00034
9 Stretch 4 5 1.34803 -0.00405
10 Stretch 4 13 1.42444 -0.00195
11 Stretch 5 6 1.40936 0.00122
12 Stretch 5 11 1.07918 0.00009
13 Stretch 6 14 1.42417 0.00177
14 Stretch 7 8 1.08532 -0.00029
15 Stretch 7 9 1.08991 -0.00048
16 Stretch 7 10 1.08500 0.00006
17 Stretch 12 15 1.23796 -0.00144
18 Stretch 12 16 1.22996 0.00211
19 Stretch 13 17 1.22762 -0.00093
20 Stretch 13 18 1.23104 0.00531
21 Stretch 14 19 1.22960 -0.00400
22 Stretch 14 20 1.23204 -0.00073
23 Stretch 21 22 0.96440 0.00283
24 Bend 1 2 3 124.51280 0.00068
25 Bend 1 2 12 121.68637 -0.00087
26 Bend 1 6 5 120.52079 -0.00005
27 Bend 1 6 14 124.10414 0.00040
28 Bend 1 7 8 110.06765 0.00030
29 Bend 1 7 9 110.68552 -0.00023
30 Bend 1 7 10 111.07732 0.00006
31 Bend 2 1 6 115.81591 0.00058
32 Bend 2 1 7 121.98640 -0.00120
33 Bend 2 3 4 107.59119 -0.00114
34 Bend 2 3 21 113.01483 0.00069
35 Bend 2 3 23 109.51142 0.00022
36 Bend 2 12 15 116.44945 -0.00132
37 Bend 2 12 16 121.24693 0.00026
38 Bend 3 2 12 112.71464 0.00007
39 Bend 3 4 5 121.81427 -0.00027
40 Bend 3 4 13 118.38198 0.00057
41 Bend 3 21 22 106.34132 0.00281
42 Bend 4 3 21 108.55843 -0.00004
43 Bend 4 3 23 110.08412 0.00064
44 Bend 4 5 6 121.02775 -0.00018
45 Bend 4 5 11 119.63330 -0.00028
46 Bend 4 13 17 118.44185 -0.00272
47 Bend 4 13 18 118.12206 0.00135
48 Bend 5 4 13 119.47423 -0.00035
49 Bend 5 6 14 114.93371 -0.00040
50 Bend 6 1 7 122.15916 0.00062
51 Bend 6 5 11 119.23689 0.00045
52 Bend 6 14 19 120.31526 0.00045
53 Bend 6 14 20 118.53474 0.00224
54 Bend 8 7 9 107.99008 0.00084
55 Bend 8 7 10 109.35581 -0.00090
56 Bend 9 7 10 107.57664 -0.00008
57 Bend 15 12 16 122.27284 0.00106
58 Bend 17 13 18 123.43610 0.00138
59 Bend 19 14 20 121.14814 -0.00268
60 Bend 21 3 23 108.06692 -0.00034
61 Torsion 1 2 3 4 31.89576 0.00046
62 Torsion 1 2 3 21 -87.93473 0.00085
63 Torsion 1 2 3 23 151.53501 0.00068
64 Torsion 1 2 12 15 148.47149 -0.00008
65 Torsion 1 2 12 16 -33.50208 -0.00027
66 Torsion 1 6 5 4 10.97465 0.00048
67 Torsion 1 6 5 11 -165.33863 0.00073
68 Torsion 1 6 14 19 7.53229 -0.00030
69 Torsion 1 6 14 20 -172.95814 -0.00021
70 Torsion 2 1 6 5 -9.17973 -0.00078
71 Torsion 2 1 6 14 178.83806 -0.00029
72 Torsion 2 1 7 8 -137.78399 0.00054
73 Torsion 2 1 7 9 102.91442 -0.00055
74 Torsion 2 1 7 10 -16.52210 -0.00034
75 Torsion 2 3 4 5 -29.45219 -0.00035
76 Torsion 2 3 4 13 157.17720 0.00020
77 Torsion 2 3 21 22 -52.89263 0.00050
78 Torsion 3 2 1 6 -14.19896 0.00002
79 Torsion 3 2 1 7 163.58852 0.00019
80 Torsion 3 2 12 15 -20.11650 0.00044
81 Torsion 3 2 12 16 157.90993 0.00024
82 Torsion 3 4 5 6 10.89983 0.00035
83 Torsion 3 4 5 11 -172.80133 0.00013
84 Torsion 3 4 13 17 174.12270 -0.00073
85 Torsion 3 4 13 18 -5.86908 0.00011
86 Torsion 4 3 2 12 -159.89458 -0.00028
87 Torsion 4 3 21 22 -172.16635 0.00153
88 Torsion 4 5 6 14 -176.34261 0.00010
89 Torsion 5 4 3 21 93.16952 -0.00023
90 Torsion 5 4 3 23 -148.72640 -0.00030
91 Torsion 5 4 13 17 0.59289 -0.00019
92 Torsion 5 4 13 18 -179.39889 0.00065
93 Torsion 5 6 1 7 173.03698 -0.00091
94 Torsion 5 6 14 19 -164.85336 0.00014
95 Torsion 5 6 14 20 14.65621 0.00023
96 Torsion 6 1 2 12 178.59823 0.00069
97 Torsion 6 1 7 8 39.86327 0.00073
98 Torsion 6 1 7 9 -79.43832 -0.00037
99 Torsion 6 1 7 10 161.12516 -0.00016
100 Torsion 6 5 4 13 -175.80009 -0.00015
101 Torsion 7 1 2 12 -3.61429 0.00087
102 Torsion 7 1 6 14 1.05476 -0.00042
103 Torsion 11 5 4 13 0.49875 -0.00037
104 Torsion 11 5 6 14 7.34411 0.00034
105 Torsion 12 2 3 21 80.27493 0.00011
106 Torsion 12 2 3 23 -40.25533 -0.00006
107 Torsion 13 4 3 21 -80.20109 0.00032
108 Torsion 13 4 3 23 37.90298 0.00025
109 Torsion 22 21 3 23 68.45750 0.00098
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.48642E-07
Largest S eigenvalue : 6.08292E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.49D-07 1.04D-06 1.29D-06 1.48D-06 3.48D-06 6.08D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 86491.7
Time prior to 1st pass: 86491.7
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685059
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2580640207 -2.23D+03 4.25D-04 9.41D-03 86855.4
d= 0,ls=0.0,diis 2 -960.2595095684 -1.45D-03 5.28D-05 1.92D-04 87218.3
d= 0,ls=0.0,diis 3 -960.2594954203 1.41D-05 3.09D-05 4.69D-04 87581.6
d= 0,ls=0.0,diis 4 -960.2595365720 -4.12D-05 1.10D-05 4.57D-05 87942.7
d= 0,ls=0.0,diis 5 -960.2595401544 -3.58D-06 5.20D-06 8.13D-06 88305.1
d= 0,ls=0.0,diis 6 -960.2595410526 -8.98D-07 1.39D-06 3.75D-07 88668.7
Total DFT energy = -960.259541052591
One electron energy = -3860.975675094252
Coulomb energy = 1747.584573135115
Exchange-Corr. energy = -120.220562859363
Nuclear repulsion energy = 1273.352123765909
Numeric. integr. density = 125.999948626331
Total iterative time = 2177.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011702D+01
MO Center= 2.8D-01, 2.9D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565129 7 C s 176 0.454886 7 C s
Vector 18 Occ=2.000000D+00 E=-1.147108D+00
MO Center= -2.5D+00, 1.5D+00, -3.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.390956 12 N s 365 0.269840 16 O s
336 0.256800 15 O s 369 0.152523 16 O s
Vector 19 Occ=2.000000D+00 E=-1.141254D+00
MO Center= -1.1D-01, -3.1D+00, 7.0D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.393288 13 N s 423 0.264390 18 O s
394 0.261536 17 O s
Vector 20 Occ=2.000000D+00 E=-1.138482D+00
MO Center= 2.9D+00, 1.2D+00, 3.2D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391314 14 N s 452 -0.262516 19 O s
481 -0.261993 20 O s 456 -0.151527 19 O s
Vector 21 Occ=2.000000D+00 E=-9.670327D-01
MO Center= -2.4D+00, 1.2D+00, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.340663 16 O s 336 -0.337579 15 O s
369 0.235927 16 O s 340 -0.235267 15 O s
251 0.157744 12 N py
Vector 22 Occ=2.000000D+00 E=-9.599509D-01
MO Center= -1.8D-01, -3.0D+00, 6.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.350770 17 O s 423 0.347173 18 O s
398 -0.252193 17 O s 427 0.247634 18 O s
279 -0.198092 13 N px
Vector 23 Occ=2.000000D+00 E=-9.551807D-01
MO Center= 3.0D+00, 1.2D+00, 3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356904 19 O s 481 -0.353520 20 O s
456 0.259314 19 O s 485 -0.252757 20 O s
309 0.197025 14 N py
Vector 24 Occ=2.000000D+00 E=-9.434439D-01
MO Center= -1.3D+00, -8.8D-01, -1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.471589 21 O s 514 0.311911 21 O s
64 0.164249 3 C s 506 -0.159916 21 O s
Vector 25 Occ=2.000000D+00 E=-8.112785D-01
MO Center= 2.8D-01, 2.3D-01, 2.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.235739 6 C s 6 0.217702 1 C s
35 0.196609 2 C s 122 0.183325 5 C s
93 0.175951 4 C s
Vector 26 Occ=2.000000D+00 E=-7.506180D-01
MO Center= -3.7D-01, -3.4D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.258103 4 C s 35 -0.210852 2 C s
122 0.169909 5 C s 6 -0.163941 1 C s
Vector 27 Occ=2.000000D+00 E=-7.375560D-01
MO Center= 4.9D-01, 2.0D-01, 6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.252217 6 C s 35 -0.170106 2 C s
93 -0.162186 4 C s
Vector 28 Occ=2.000000D+00 E=-6.701999D-01
MO Center= 1.2D-01, 1.6D+00, -8.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.294144 7 C s 6 0.220884 1 C s
Vector 29 Occ=2.000000D+00 E=-6.326842D-01
MO Center= 3.6D-01, -4.9D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.206225 13 N s 307 0.169653 14 N s
122 -0.164148 5 C s
Vector 30 Occ=2.000000D+00 E=-6.094726D-01
MO Center= -2.4D-01, -4.1D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.317724 3 C s 122 -0.268967 5 C s
Vector 31 Occ=2.000000D+00 E=-5.754116D-01
MO Center= 8.0D-02, 8.8D-01, -3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.276696 7 C s 6 0.217747 1 C s
278 0.151865 13 N s
Vector 32 Occ=2.000000D+00 E=-5.003630D-01
MO Center= -6.3D-01, 1.1D+00, -2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.230214 12 N s 340 0.206457 15 O s
336 0.191538 15 O s 369 0.183498 16 O s
365 0.177419 16 O s 307 0.173259 14 N s
35 0.159743 2 C s
Vector 33 Occ=2.000000D+00 E=-4.904211D-01
MO Center= 2.9D-01, -4.4D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -0.176175 19 O s 307 0.175310 14 N s
278 -0.173439 13 N s 452 -0.165558 19 O s
93 0.159814 4 C s
Vector 34 Occ=2.000000D+00 E=-4.666191D-01
MO Center= 2.2D-01, -1.6D+00, 4.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 -0.193751 18 O s 398 -0.193597 17 O s
394 -0.184515 17 O s 423 -0.181047 18 O s
278 0.179940 13 N s 280 -0.168936 13 N py
424 0.150031 18 O px
Vector 35 Occ=2.000000D+00 E=-4.542423D-01
MO Center= -7.0D-01, 4.3D-01, -2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.147792 12 N pz 188 -0.145449 7 C s
Vector 36 Occ=2.000000D+00 E=-4.396752D-01
MO Center= 1.3D+00, 2.2D-01, 2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.252319 7 C s 310 0.232401 14 N pz
16 0.189627 1 C py
Vector 37 Occ=2.000000D+00 E=-4.363019D-01
MO Center= -9.3D-01, -7.4D-01, 3.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.203619 13 N pz 252 -0.190467 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.289613D-01
MO Center= -1.2D-01, 8.8D-01, -5.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.187671 14 N pz 252 -0.159264 12 N pz
369 0.153396 16 O s 340 -0.150038 15 O s
Vector 39 Occ=2.000000D+00 E=-4.240271D-01
MO Center= 1.9D-01, -2.4D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.136234 12 N px 398 0.133988 17 O s
308 0.133300 14 N px 151 0.127840 6 C s
Vector 40 Occ=2.000000D+00 E=-4.233400D-01
MO Center= 5.2D-01, 6.2D-02, 7.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.245069 7 C s 485 -0.172153 20 O s
340 -0.156110 15 O s
Vector 41 Occ=2.000000D+00 E=-4.169066D-01
MO Center= 5.0D-02, -1.1D+00, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.179565 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.074840D-01
MO Center= -1.0D+00, -5.8D-01, -4.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.154621 12 N py 279 0.153832 13 N px
Vector 43 Occ=2.000000D+00 E=-4.058901D-01
MO Center= 8.4D-01, -4.2D-01, 2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.156353 14 N py 456 0.155471 19 O s
Vector 44 Occ=2.000000D+00 E=-3.826034D-01
MO Center= 7.6D-01, 4.8D-01, 9.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.139890 7 C py 124 -0.135287 5 C py
6 0.132304 1 C s 309 -0.128923 14 N py
Vector 45 Occ=2.000000D+00 E=-3.724611D-01
MO Center= -5.7D-01, -1.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.143325 3 C py 67 -0.134998 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.329039D-01
MO Center= 3.3D-01, 2.5D+00, 3.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.252089 7 C pz 215 0.212355 9 H s
179 0.172784 7 C pz 187 0.165347 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.202089D-01
MO Center= -1.3D-02, 1.2D-01, -3.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.157104 5 C px 94 0.150139 4 C px
Vector 48 Occ=2.000000D+00 E=-3.084873D-01
MO Center= -1.3D-02, 9.8D-01, -3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.200259 1 C py 188 -0.178390 7 C s
182 0.172869 7 C py 512 -0.150458 21 O py
Vector 49 Occ=2.000000D+00 E=-2.937729D-01
MO Center= 1.8D-01, 1.4D+00, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.182910 7 C px 225 0.171818 10 H s
Vector 50 Occ=2.000000D+00 E=-2.668033D-01
MO Center= -6.0D-01, -2.9D-01, -5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.166809 21 O s 512 0.152539 21 O py
Vector 51 Occ=2.000000D+00 E=-2.499038D-01
MO Center= 4.3D-01, 9.4D-02, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.182800 6 C pz 125 0.178734 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.211517D-01
MO Center= -6.1D-01, 4.5D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.200596 16 O px 370 0.185217 16 O px
453 -0.155542 19 O px 337 0.154213 15 O px
Vector 53 Occ=2.000000D+00 E=-2.143413D-01
MO Center= -2.1D+00, 9.7D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.245777 16 O pz 339 0.237489 15 O pz
372 -0.227565 16 O pz 343 0.220977 15 O pz
44 0.219619 2 C px 257 0.199557 12 N s
364 -0.165521 16 O pz 335 0.159499 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.086377D-01
MO Center= -1.1D+00, -1.1D+00, -4.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.201701 18 O py 429 -0.183644 18 O py
337 0.173200 15 O px 341 0.167731 15 O px
44 -0.160064 2 C px 338 -0.158194 15 O py
257 -0.150984 12 N s 342 -0.150339 15 O py
Vector 55 Occ=2.000000D+00 E=-2.072399D-01
MO Center= -8.4D-02, -2.8D+00, 6.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.323944 7 C s 426 -0.279576 18 O pz
397 0.259293 17 O pz 430 -0.255454 18 O pz
401 0.238001 17 O pz 422 -0.187946 18 O pz
393 0.173907 17 O pz 101 -0.155226 4 C s
Vector 56 Occ=2.000000D+00 E=-2.057895D-01
MO Center= 2.2D+00, 4.1D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.251828 14 N s 484 -0.223925 20 O pz
488 -0.204392 20 O pz 455 0.182950 19 O pz
160 0.175087 6 C px 459 0.169121 19 O pz
188 0.163472 7 C s 480 -0.150732 20 O pz
Vector 57 Occ=2.000000D+00 E=-2.031860D-01
MO Center= 2.4D+00, 8.9D-01, 2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.255573 7 C s 455 0.235496 19 O pz
484 -0.222946 20 O pz 459 0.216856 19 O pz
488 -0.203950 20 O pz 482 0.167779 20 O px
451 0.158608 19 O pz 486 0.150068 20 O px
Vector 58 Occ=2.000000D+00 E=-1.958682D-01
MO Center= -1.9D+00, 1.0D+00, -1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.294702 16 O px 370 -0.284688 16 O px
338 -0.219795 15 O py 362 -0.199649 16 O px
342 -0.197527 15 O py 334 -0.150236 15 O py
Vector 59 Occ=2.000000D+00 E=-1.903259D-01
MO Center= -5.0D-01, -1.7D+00, -2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.180242 21 O px 512 0.172760 21 O py
516 0.168057 21 O py 515 0.166243 21 O px
395 -0.153506 17 O px
Vector 60 Occ=2.000000D+00 E=-1.821056D-01
MO Center= -1.0D-01, -1.6D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -0.185792 18 O py 425 -0.184187 18 O py
400 0.175867 17 O py 287 -0.175501 13 N px
396 0.175387 17 O py 395 0.161068 17 O px
Vector 61 Occ=2.000000D+00 E=-1.791806D-01
MO Center= 2.2D+00, 8.1D-01, 9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.274711 19 O px 457 -0.269758 19 O px
483 0.245571 20 O py 487 0.217464 20 O py
449 -0.186147 19 O px 188 -0.183570 7 C s
317 -0.180981 14 N py 460 0.180761 19 O s
479 0.168664 20 O py
Vector 62 Occ=2.000000D+00 E=-1.748256D-01
MO Center= -3.6D-01, -3.0D-02, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.225284 7 C s 38 -0.182400 2 C pz
9 -0.178134 1 C pz 45 0.162001 2 C py
96 0.153231 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.108405D-01
MO Center= 2.2D-01, 4.2D-02, 5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.223416 6 C pz 158 0.222740 6 C pz
38 -0.193369 2 C pz 42 -0.183842 2 C pz
96 -0.167265 4 C pz 100 -0.161537 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.885188D-02
MO Center= -8.7D-01, 9.6D-02, 4.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.215849 1 C pz 256 0.213118 12 N pz
227 0.191877 10 H s 252 0.188227 12 N pz
9 -0.187728 1 C pz 17 -0.182627 1 C pz
129 0.166773 5 C pz 372 -0.161229 16 O pz
285 -0.159151 13 N pz 343 -0.151924 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.153456D-02
MO Center= 1.2D+00, -1.4D-01, 3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.818190 7 C s 16 -0.505437 1 C py
74 -0.427194 3 C py 101 -0.413813 4 C s
45 -0.319200 2 C py 43 0.301413 2 C s
547 -0.296009 23 H s 314 0.279491 14 N pz
310 0.244738 14 N pz 102 0.214970 4 C px
Vector 66 Occ=0.000000D+00 E= 8.143168D-02
MO Center= -6.9D-04, 3.0D-02, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.740153 3 C pz 74 -0.674295 3 C py
227 0.670521 10 H s 537 0.613988 22 H s
188 0.526048 7 C s 16 -0.496546 1 C py
547 -0.486280 23 H s 101 -0.480620 4 C s
15 -0.476041 1 C px 104 -0.455584 4 C pz
Vector 67 Occ=0.000000D+00 E= 9.730292D-02
MO Center= -2.8D-02, 3.1D+00, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.520082 7 C s 45 -3.321731 2 C py
101 -2.948097 4 C s 43 2.794793 2 C s
74 -2.310980 3 C py 44 -1.964556 2 C px
217 -1.864691 9 H s 227 -1.806368 10 H s
207 -1.650369 8 H s 102 1.485216 4 C px
Vector 68 Occ=0.000000D+00 E= 1.128592D-01
MO Center= -1.4D+00, 4.2D-01, -6.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.344316 7 C s 101 7.015578 4 C s
72 5.078980 3 C s 14 4.584392 1 C s
102 -4.363979 4 C px 45 3.894020 2 C py
73 -3.744520 3 C px 16 3.699986 1 C py
547 -3.461935 23 H s 74 3.439945 3 C py
Vector 69 Occ=0.000000D+00 E= 1.182368D-01
MO Center= 1.6D-01, 1.4D+00, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.639599 9 H s 227 -3.096376 10 H s
188 -2.994006 7 C s 237 2.582579 11 H s
191 -2.177641 7 C pz 74 2.100090 3 C py
75 -2.012559 3 C pz 207 -1.951531 8 H s
101 1.665856 4 C s 131 -1.618148 5 C px
Vector 70 Occ=0.000000D+00 E= 1.256234D-01
MO Center= 1.5D+00, -3.3D-02, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.678633 11 H s 131 -4.028996 5 C px
188 3.336554 7 C s 132 2.947545 5 C py
547 -2.896900 23 H s 207 2.789469 8 H s
286 -2.398108 13 N s 103 -2.222884 4 C py
315 -2.183201 14 N s 73 -1.986388 3 C px
Vector 71 Occ=0.000000D+00 E= 1.349663D-01
MO Center= -1.5D+00, 4.9D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -4.246629 23 H s 188 4.031394 7 C s
227 -3.868231 10 H s 74 -3.621915 3 C py
75 3.445140 3 C pz 16 -3.320661 1 C py
217 2.823572 9 H s 537 2.340356 22 H s
43 2.297592 2 C s 101 -1.994712 4 C s
Vector 72 Occ=0.000000D+00 E= 1.410459D-01
MO Center= 2.4D-01, 1.9D+00, -7.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.575996 10 H s 207 4.453829 8 H s
237 -4.223113 11 H s 547 3.923843 23 H s
73 3.220284 3 C px 189 -3.207495 7 C px
131 2.902584 5 C px 132 -2.353529 5 C py
103 1.753988 4 C py 161 1.698050 6 C py
Vector 73 Occ=0.000000D+00 E= 1.458911D-01
MO Center= -2.0D-01, 4.7D-01, 7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.600602 9 H s 227 2.429997 10 H s
191 2.360288 7 C pz 207 2.264994 8 H s
188 1.814680 7 C s 17 -1.751075 1 C pz
75 -1.388929 3 C pz 286 1.306099 13 N s
45 -1.298284 2 C py 537 -1.278382 22 H s
Vector 74 Occ=0.000000D+00 E= 1.533220D-01
MO Center= -1.5D-01, 1.1D+00, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.071056 7 C s 257 -8.281519 12 N s
44 -7.335403 2 C px 43 5.015801 2 C s
315 -4.559597 14 N s 159 2.828977 6 C s
190 -2.772430 7 C py 45 -2.701216 2 C py
73 2.576419 3 C px 101 -2.531028 4 C s
Vector 75 Occ=0.000000D+00 E= 1.671731D-01
MO Center= 1.3D-01, -1.5D+00, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.032999 13 N s 103 8.889419 4 C py
161 4.012517 6 C py 160 3.347779 6 C px
132 -2.411752 5 C py 45 2.408581 2 C py
72 -2.401142 3 C s 547 2.300699 23 H s
102 2.204074 4 C px 97 -2.182193 4 C s
Vector 76 Occ=0.000000D+00 E= 1.774710D-01
MO Center= 4.9D-01, 5.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.281525 2 C px 160 6.014920 6 C px
315 -5.558239 14 N s 257 5.438841 12 N s
188 -5.211450 7 C s 101 4.218333 4 C s
75 -3.371148 3 C pz 16 3.054960 1 C py
74 2.821466 3 C py 207 -2.645180 8 H s
Vector 77 Occ=0.000000D+00 E= 1.796982D-01
MO Center= 3.2D-01, -1.6D-01, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.781268 7 C s 45 10.380224 2 C py
16 9.851215 1 C py 101 9.500142 4 C s
160 -9.042114 6 C px 15 8.277841 1 C px
102 -7.813700 4 C px 257 -7.711219 12 N s
14 6.867958 1 C s 72 6.285359 3 C s
Vector 78 Occ=0.000000D+00 E= 1.887839D-01
MO Center= -1.0D-01, 7.4D-01, 8.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.157442 7 C s 44 7.691866 2 C px
16 7.150702 1 C py 101 6.985114 4 C s
160 4.740611 6 C px 74 4.627139 3 C py
43 -3.847585 2 C s 315 -3.794525 14 N s
45 3.774537 2 C py 14 3.739160 1 C s
Vector 79 Occ=0.000000D+00 E= 1.931643D-01
MO Center= 1.7D-01, 5.5D-01, -7.7D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.466495 7 C s 101 12.103057 4 C s
45 9.780337 2 C py 16 9.309513 1 C py
14 9.069830 1 C s 190 7.316799 7 C py
286 -6.797042 13 N s 46 6.108668 2 C pz
74 6.048414 3 C py 72 5.843055 3 C s
Vector 80 Occ=0.000000D+00 E= 1.982060D-01
MO Center= 3.0D-01, 1.2D+00, -2.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.544413 4 C py 460 3.796085 19 O s
286 3.409621 13 N s 315 -3.241463 14 N s
547 3.067257 23 H s 227 -3.045111 10 H s
161 2.986030 6 C py 191 -2.864947 7 C pz
317 -2.608637 14 N py 237 2.409802 11 H s
Vector 81 Occ=0.000000D+00 E= 2.073517D-01
MO Center= -5.7D-01, 1.3D+00, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.973314 7 C s 101 -7.872450 4 C s
72 -6.397490 3 C s 14 -6.338771 1 C s
73 5.340661 3 C px 74 -5.252824 3 C py
207 5.125363 8 H s 190 -5.042975 7 C py
130 -4.497906 5 C s 45 -3.972988 2 C py
Vector 82 Occ=0.000000D+00 E= 2.159408D-01
MO Center= 1.4D-01, 2.9D-01, 7.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.423270 7 C s 101 10.724420 4 C s
74 10.360779 3 C py 16 8.002496 1 C py
45 7.237158 2 C py 43 -6.678416 2 C s
14 6.416280 1 C s 72 5.428598 3 C s
15 5.126305 1 C px 102 -5.044898 4 C px
Vector 83 Occ=0.000000D+00 E= 2.184000D-01
MO Center= -1.6D+00, -1.5D-01, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -9.441682 3 C px 547 -7.677633 23 H s
188 -5.116859 7 C s 101 5.020776 4 C s
257 4.083727 12 N s 15 3.873301 1 C px
72 3.683607 3 C s 207 3.550771 8 H s
189 -3.375581 7 C px 286 3.365699 13 N s
Vector 84 Occ=0.000000D+00 E= 2.213932D-01
MO Center= -2.9D-01, 5.4D-01, 1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.145965 7 C s 102 -8.799622 4 C px
101 7.948148 4 C s 45 7.652987 2 C py
257 -6.739783 12 N s 160 -6.575923 6 C px
315 6.503760 14 N s 72 6.010834 3 C s
14 5.978467 1 C s 286 -4.972353 13 N s
Vector 85 Occ=0.000000D+00 E= 2.223386D-01
MO Center= -4.9D-02, 8.7D-01, -2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.584392 7 C s 44 10.280262 2 C px
257 9.251904 12 N s 74 6.857344 3 C py
315 -6.721510 14 N s 286 -6.082417 13 N s
160 5.767048 6 C px 344 -5.618381 15 O s
103 -4.262985 4 C py 227 4.055777 10 H s
Vector 86 Occ=0.000000D+00 E= 2.316814D-01
MO Center= 1.5D+00, -7.0D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.316210 5 C px 188 -7.275984 7 C s
237 -7.211351 11 H s 103 5.840287 4 C py
133 5.275786 5 C pz 132 -4.795783 5 C py
286 4.277157 13 N s 45 4.201303 2 C py
73 3.912379 3 C px 104 -3.659724 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.373697D-01
MO Center= 8.2D-01, 7.8D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.828231 7 C s 315 9.133227 14 N s
101 -7.844898 4 C s 227 7.374052 10 H s
45 -5.714439 2 C py 72 -5.654422 3 C s
14 -5.574646 1 C s 15 -5.501958 1 C px
190 -5.250912 7 C py 74 -5.117782 3 C py
Vector 88 Occ=0.000000D+00 E= 2.390255D-01
MO Center= 1.8D-01, 6.6D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.498929 7 C s 237 4.940328 11 H s
191 4.758163 7 C pz 14 -4.651187 1 C s
15 -4.592294 1 C px 227 4.196752 10 H s
131 -3.979659 5 C px 489 3.902694 20 O s
75 -3.819577 3 C pz 104 3.657102 4 C pz
Vector 89 Occ=0.000000D+00 E= 2.436634D-01
MO Center= -8.3D-01, -6.0D-01, -2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.811234 7 C s 101 10.107672 4 C s
16 7.644560 1 C py 257 7.634185 12 N s
45 7.374310 2 C py 75 -6.801079 3 C pz
14 5.915864 1 C s 344 -5.837677 15 O s
74 5.596601 3 C py 44 5.254396 2 C px
Vector 90 Occ=0.000000D+00 E= 2.479198D-01
MO Center= -2.5D-01, -3.9D-01, -4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -11.266134 3 C py 75 8.426889 3 C pz
188 7.675732 7 C s 16 -7.107575 1 C py
547 -6.903956 23 H s 315 -6.334047 14 N s
15 -6.198143 1 C px 101 -4.928997 4 C s
132 4.643933 5 C py 43 4.621324 2 C s
Vector 91 Occ=0.000000D+00 E= 2.510534D-01
MO Center= -2.7D-01, 1.2D-01, 2.0D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.775419 7 C s 45 -14.365372 2 C py
286 -11.559834 13 N s 101 -9.989655 4 C s
257 9.209609 12 N s 103 -8.070444 4 C py
104 6.825702 4 C pz 14 -6.020806 1 C s
190 -5.510132 7 C py 74 -4.961781 3 C py
Vector 92 Occ=0.000000D+00 E= 2.574526D-01
MO Center= -2.0D-01, 5.7D-02, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.745139 7 C s 45 -11.356651 2 C py
101 -9.924773 4 C s 286 -7.644470 13 N s
103 -7.172934 4 C py 102 6.759304 4 C px
14 -6.474303 1 C s 16 -6.101805 1 C py
315 5.912878 14 N s 75 5.626921 3 C pz
Vector 93 Occ=0.000000D+00 E= 2.615710D-01
MO Center= 5.5D-01, 6.9D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.448106 7 C s 16 -17.656629 1 C py
101 -12.197290 4 C s 74 -11.642361 3 C py
43 9.632518 2 C s 161 7.842696 6 C py
102 7.605508 4 C px 286 7.097609 13 N s
227 -6.668299 10 H s 14 -6.527617 1 C s
Vector 94 Occ=0.000000D+00 E= 2.652756D-01
MO Center= 3.1D-01, 7.0D-01, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.936216 14 N s 373 7.195467 16 O s
259 -5.677575 12 N py 344 -4.265927 15 O s
188 -4.124973 7 C s 133 4.086750 5 C pz
286 4.012053 13 N s 260 -3.988693 12 N pz
227 3.926175 10 H s 46 3.887994 2 C pz
Vector 95 Occ=0.000000D+00 E= 2.720302D-01
MO Center= 2.4D-01, 1.4D+00, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.064737 7 C s 74 -7.341100 3 C py
257 -6.628139 12 N s 73 6.410437 3 C px
44 -6.280771 2 C px 373 5.457602 16 O s
101 -5.270401 4 C s 43 5.150087 2 C s
315 -5.070992 14 N s 16 -4.967690 1 C py
Vector 96 Occ=0.000000D+00 E= 2.761576D-01
MO Center= 7.9D-01, 4.6D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.080121 7 C s 45 8.306281 2 C py
489 7.540512 20 O s 317 7.040196 14 N py
402 6.453581 17 O s 131 -6.248941 5 C px
101 6.136438 4 C s 287 -5.976612 13 N px
460 -5.916176 19 O s 74 5.520134 3 C py
Vector 97 Occ=0.000000D+00 E= 2.821996D-01
MO Center= 1.7D-01, -9.2D-02, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.073009 7 C s 45 8.826974 2 C py
315 8.396462 14 N s 160 -6.686928 6 C px
257 6.576923 12 N s 489 -5.865017 20 O s
103 5.798905 4 C py 74 -5.147251 3 C py
402 -5.076252 17 O s 287 4.718310 13 N px
Vector 98 Occ=0.000000D+00 E= 2.909955D-01
MO Center= -1.9D-01, 6.9D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.636970 7 C s 257 14.407608 12 N s
16 12.345964 1 C py 102 -12.066523 4 C px
315 11.992571 14 N s 43 -11.163640 2 C s
160 -10.717495 6 C px 101 10.613971 4 C s
15 9.040739 1 C px 344 -7.573846 15 O s
Vector 99 Occ=0.000000D+00 E= 2.916114D-01
MO Center= 6.8D-01, 5.5D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 14.627828 6 C py 315 -13.620364 14 N s
16 -8.428797 1 C py 132 -8.254189 5 C py
460 7.450469 19 O s 317 -7.010594 14 N py
43 6.994976 2 C s 103 6.521852 4 C py
74 -6.022882 3 C py 160 5.982038 6 C px
Vector 100 Occ=0.000000D+00 E= 2.994220D-01
MO Center= 2.8D-01, 5.9D-01, 8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -13.016094 1 C py 188 12.811172 7 C s
315 -11.947683 14 N s 17 -10.144084 1 C pz
43 9.961166 2 C s 74 -9.790100 3 C py
104 8.776524 4 C pz 257 -8.347740 12 N s
162 8.111871 6 C pz 161 8.004377 6 C py
Vector 101 Occ=0.000000D+00 E= 2.996541D-01
MO Center= -5.6D-01, 2.5D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.094717 7 C s 45 -12.607075 2 C py
286 11.587054 13 N s 101 -11.006588 4 C s
14 -10.128247 1 C s 102 8.329422 4 C px
431 -7.826828 18 O s 190 -7.521728 7 C py
16 -7.368011 1 C py 72 -6.777797 3 C s
Vector 102 Occ=0.000000D+00 E= 3.038796D-01
MO Center= 3.2D-03, -3.2D-02, 7.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.495656 7 C s 44 11.573546 2 C px
286 -10.121880 13 N s 257 9.906568 12 N s
103 -9.286504 4 C py 46 8.804499 2 C pz
101 8.776233 4 C s 16 8.328159 1 C py
17 -8.008763 1 C pz 161 -7.518713 6 C py
Vector 103 Occ=0.000000D+00 E= 3.085255D-01
MO Center= 8.0D-01, -3.5D-01, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -11.987901 14 N s 160 10.601826 6 C px
286 10.576280 13 N s 15 -8.928894 1 C px
402 -8.763241 17 O s 74 -8.628580 3 C py
103 8.416274 4 C py 287 8.197878 13 N px
489 7.983301 20 O s 317 6.243426 14 N py
Vector 104 Occ=0.000000D+00 E= 3.141402D-01
MO Center= -3.4D-01, 5.0D-01, -7.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 24.105306 2 C px 257 21.998333 12 N s
160 21.291170 6 C px 315 -19.720932 14 N s
15 -9.495225 1 C px 74 8.759982 3 C py
373 -8.590791 16 O s 45 -6.598494 2 C py
131 -6.415179 5 C px 161 6.164382 6 C py
Vector 105 Occ=0.000000D+00 E= 3.197203D-01
MO Center= 1.9D-01, 4.7D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -40.230783 7 C s 101 22.469062 4 C s
16 17.413956 1 C py 14 17.393619 1 C s
45 17.015334 2 C py 286 -15.559116 13 N s
74 15.126991 3 C py 72 13.906060 3 C s
190 11.346657 7 C py 130 10.198760 5 C s
Vector 106 Occ=0.000000D+00 E= 3.261045D-01
MO Center= -1.8D-01, -2.1D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.117289 7 C s 45 -18.886884 2 C py
103 -17.206800 4 C py 101 -15.728525 4 C s
286 -14.731398 13 N s 16 -13.606740 1 C py
257 9.422149 12 N s 315 8.903855 14 N s
15 -8.252147 1 C px 14 -8.053418 1 C s
Vector 107 Occ=0.000000D+00 E= 3.324348D-01
MO Center= -3.4D-01, 1.4D-01, -7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.283508 7 C s 45 14.915074 2 C py
103 13.711353 4 C py 257 -10.909571 12 N s
101 10.238654 4 C s 15 10.055342 1 C px
161 9.610986 6 C py 132 -8.032899 5 C py
286 7.518755 13 N s 44 -7.497348 2 C px
Vector 108 Occ=0.000000D+00 E= 3.343618D-01
MO Center= 4.3D-02, -6.4D-02, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.777620 12 N s 160 6.739291 6 C px
315 -6.718261 14 N s 132 -6.525069 5 C py
287 -6.450081 13 N px 44 5.681423 2 C px
161 5.524247 6 C py 431 -5.198508 18 O s
402 4.556154 17 O s 227 4.099896 10 H s
Vector 109 Occ=0.000000D+00 E= 3.373749D-01
MO Center= -2.0D-01, -7.1D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.800489 12 N s 103 8.302733 4 C py
188 -7.031038 7 C s 101 6.920825 4 C s
286 6.878061 13 N s 315 -6.346324 14 N s
16 6.204996 1 C py 72 4.625674 3 C s
160 4.588555 6 C px 130 4.285047 5 C s
Vector 110 Occ=0.000000D+00 E= 3.404782D-01
MO Center= -2.2D-02, 5.8D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.976756 12 N s 188 10.289383 7 C s
315 -9.744992 14 N s 43 8.166466 2 C s
16 -5.932010 1 C py 161 5.818444 6 C py
44 -5.797437 2 C px 160 4.997772 6 C px
460 4.437587 19 O s 101 -3.823828 4 C s
Vector 111 Occ=0.000000D+00 E= 3.497629D-01
MO Center= 6.4D-02, -2.1D-01, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.528027 7 C s 44 11.990147 2 C px
286 10.911617 13 N s 16 8.760325 1 C py
101 7.645504 4 C s 45 7.246816 2 C py
257 7.179923 12 N s 344 -6.562102 15 O s
259 -6.314150 12 N py 160 5.797636 6 C px
Vector 112 Occ=0.000000D+00 E= 3.515634D-01
MO Center= -3.7D-03, 1.8D-01, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.164730 7 C s 45 12.997164 2 C py
101 9.278050 4 C s 102 -8.866982 4 C px
103 8.855445 4 C py 15 8.616022 1 C px
16 8.166758 1 C py 190 6.373999 7 C py
14 6.182453 1 C s 72 6.090095 3 C s
Vector 113 Occ=0.000000D+00 E= 3.581330D-01
MO Center= 3.7D-01, 4.6D-02, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.844890 2 C px 15 -8.393188 1 C px
160 7.649788 6 C px 286 4.953458 13 N s
17 -4.362776 1 C pz 189 3.989437 7 C px
162 3.888447 6 C pz 227 3.852239 10 H s
104 -3.496434 4 C pz 46 3.346905 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.663259D-01
MO Center= 5.7D-01, 5.6D-02, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -6.376004 6 C pz 315 6.281212 14 N s
17 6.027891 1 C pz 73 -5.426681 3 C px
16 -3.518996 1 C py 46 -3.449807 2 C pz
74 3.391246 3 C py 68 3.324788 3 C s
259 3.066656 12 N py 287 -2.936360 13 N px
Vector 115 Occ=0.000000D+00 E= 3.703517D-01
MO Center= -3.6D-01, -3.0D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.467443 7 C s 101 13.264696 4 C s
16 12.341818 1 C py 45 8.713884 2 C py
72 8.178836 3 C s 14 8.105764 1 C s
102 -7.940799 4 C px 74 7.878368 3 C py
43 -6.608126 2 C s 15 6.578845 1 C px
Vector 116 Occ=0.000000D+00 E= 3.736899D-01
MO Center= -8.5D-02, -2.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.524272 7 C s 45 8.852575 2 C py
44 6.932131 2 C px 286 5.200250 13 N s
101 5.045683 4 C s 103 4.658384 4 C py
102 -4.567176 4 C px 402 -4.091873 17 O s
489 3.995189 20 O s 287 3.959772 13 N px
Vector 117 Occ=0.000000D+00 E= 3.791508D-01
MO Center= 8.6D-01, -1.4D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.110699 7 C s 45 -10.925579 2 C py
315 8.537895 14 N s 101 -7.784598 4 C s
14 -7.089136 1 C s 161 -5.437368 6 C py
190 -5.271268 7 C py 286 5.105866 13 N s
75 -4.846722 3 C pz 104 4.597576 4 C pz
Vector 118 Occ=0.000000D+00 E= 3.815966D-01
MO Center= -3.0D-01, -1.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.332764 7 C s 101 24.594148 4 C s
16 21.376028 1 C py 45 16.260831 2 C py
14 16.212339 1 C s 72 14.781923 3 C s
102 -14.519296 4 C px 74 13.967096 3 C py
130 10.867717 5 C s 43 -10.554220 2 C s
Vector 119 Occ=0.000000D+00 E= 3.898717D-01
MO Center= -7.9D-02, -6.9D-02, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.667003 7 C s 132 -11.042322 5 C py
103 10.299728 4 C py 101 8.505630 4 C s
44 7.801995 2 C px 16 7.409020 1 C py
160 7.194996 6 C px 287 -7.026022 13 N px
315 6.485337 14 N s 74 6.400579 3 C py
Vector 120 Occ=0.000000D+00 E= 3.923761D-01
MO Center= -6.6D-01, -1.4D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -11.258946 3 C py 15 -10.218981 1 C px
188 9.475660 7 C s 160 8.624949 6 C px
16 -8.153791 1 C py 101 -6.786994 4 C s
72 -6.663187 3 C s 259 -6.587249 12 N py
73 5.857769 3 C px 131 -5.743609 5 C px
Vector 121 Occ=0.000000D+00 E= 4.014382D-01
MO Center= -3.1D-01, -2.2D-01, -2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.673218 12 N s 188 -10.861961 7 C s
15 7.344069 1 C px 16 6.532081 1 C py
103 6.124755 4 C py 102 -5.460158 4 C px
101 5.417940 4 C s 287 5.389119 13 N px
132 -4.938987 5 C py 43 -4.929284 2 C s
Vector 122 Occ=0.000000D+00 E= 4.082130D-01
MO Center= -1.6D-01, 1.1D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.813514 2 C py 188 -9.822109 7 C s
259 -7.276023 12 N py 14 6.678139 1 C s
317 -6.580815 14 N py 103 6.121609 4 C py
74 -5.493640 3 C py 373 5.458963 16 O s
101 5.357798 4 C s 68 5.341495 3 C s
Vector 123 Occ=0.000000D+00 E= 4.092149D-01
MO Center= 2.0D-01, -2.6D-01, 1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.942298 7 C s 315 7.603973 14 N s
46 6.916495 2 C pz 45 -5.763472 2 C py
75 -5.625018 3 C pz 73 5.424519 3 C px
547 4.988657 23 H s 257 4.854442 12 N s
17 -4.834367 1 C pz 286 4.797903 13 N s
Vector 124 Occ=0.000000D+00 E= 4.154449D-01
MO Center= -5.0D-01, 2.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.940037 12 N s 15 8.485436 1 C px
188 6.492166 7 C s 160 -6.223499 6 C px
132 5.746346 5 C py 46 5.706258 2 C pz
72 -5.587593 3 C s 103 -5.524752 4 C py
101 -5.400842 4 C s 45 -5.346963 2 C py
Vector 125 Occ=0.000000D+00 E= 4.205396D-01
MO Center= 7.3D-01, -3.9D-01, 6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.873200 7 C s 45 10.366031 2 C py
15 8.993469 1 C px 101 8.939797 4 C s
14 7.814467 1 C s 16 7.242352 1 C py
103 7.137960 4 C py 131 6.912940 5 C px
132 -6.836072 5 C py 102 -6.480187 4 C px
Vector 126 Occ=0.000000D+00 E= 4.224930D-01
MO Center= -3.8D-02, 2.7D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -8.715601 4 C px 287 8.598141 13 N px
16 8.071958 1 C py 188 -6.700219 7 C s
72 6.230538 3 C s 74 6.105462 3 C py
431 5.872432 18 O s 101 5.673468 4 C s
14 5.353153 1 C s 257 -4.995184 12 N s
Vector 127 Occ=0.000000D+00 E= 4.302020D-01
MO Center= -3.0D-02, -2.3D-02, -1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.296296 6 C px 287 -8.289529 13 N px
132 -7.432599 5 C py 286 -6.952305 13 N s
257 -6.651139 12 N s 259 6.603330 12 N py
131 -6.536702 5 C px 161 6.231985 6 C py
188 -5.742893 7 C s 46 -5.313207 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.325706D-01
MO Center= -6.0D-01, -8.7D-01, 3.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.548243 7 C s 45 -6.095109 2 C py
15 5.996985 1 C px 104 5.993981 4 C pz
44 -4.973046 2 C px 289 -4.841327 13 N pz
75 -4.474246 3 C pz 102 4.408644 4 C px
317 -4.291095 14 N py 258 4.043410 12 N px
Vector 129 Occ=0.000000D+00 E= 4.333581D-01
MO Center= -2.0D-01, 1.1D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.066157 7 C s 45 12.688712 2 C py
43 -8.084955 2 C s 101 7.182229 4 C s
103 6.882382 4 C py 16 6.245331 1 C py
102 -5.970951 4 C px 315 5.874684 14 N s
184 -5.193784 7 C s 133 -4.359757 5 C pz
Vector 130 Occ=0.000000D+00 E= 4.410198D-01
MO Center= 8.1D-01, 7.1D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.092263 7 C s 16 -19.990428 1 C py
101 -15.579419 4 C s 43 10.271977 2 C s
102 10.115985 4 C px 74 -8.871438 3 C py
72 -8.737098 3 C s 14 -7.939031 1 C s
45 -7.874309 2 C py 161 7.390781 6 C py
Vector 131 Occ=0.000000D+00 E= 4.428751D-01
MO Center= 8.6D-02, 1.1D+00, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.269936 1 C py 161 -9.347345 6 C py
101 8.849554 4 C s 257 8.291921 12 N s
43 -6.944768 2 C s 44 6.705917 2 C px
131 -6.399087 5 C px 216 -5.768104 9 H s
73 -5.694045 3 C px 217 -4.964508 9 H s
Vector 132 Occ=0.000000D+00 E= 4.471000D-01
MO Center= -3.2D-01, -5.0D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.029839 6 C px 131 -8.903704 5 C px
74 8.576255 3 C py 257 8.035636 12 N s
317 -7.871308 14 N py 16 7.691373 1 C py
547 7.070063 23 H s 161 6.455936 6 C py
188 -6.240745 7 C s 132 -6.000905 5 C py
Vector 133 Occ=0.000000D+00 E= 4.520603D-01
MO Center= 3.6D-01, -3.6D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.764235 7 C s 15 -12.142378 1 C px
45 -9.385851 2 C py 316 -8.308581 14 N px
101 -8.219314 4 C s 160 7.763687 6 C px
43 7.422178 2 C s 16 -6.920458 1 C py
317 6.909717 14 N py 73 6.761779 3 C px
Vector 134 Occ=0.000000D+00 E= 4.573069D-01
MO Center= -3.7D-01, 5.3D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -43.483888 7 C s 101 23.810746 4 C s
16 21.764242 1 C py 44 19.243902 2 C px
74 18.866737 3 C py 43 -14.272438 2 C s
14 11.927117 1 C s 73 -10.780341 3 C px
45 10.611665 2 C py 46 9.965805 2 C pz
Vector 135 Occ=0.000000D+00 E= 4.584238D-01
MO Center= 1.6D-01, 8.7D-01, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.785524 7 C s 16 14.847230 1 C py
101 14.171668 4 C s 15 13.619484 1 C px
72 10.455699 3 C s 102 -10.386411 4 C px
14 8.943422 1 C s 317 -8.174698 14 N py
104 -8.033572 4 C pz 43 -7.724059 2 C s
Vector 136 Occ=0.000000D+00 E= 4.628844D-01
MO Center= -3.2D-01, -9.5D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.529773 4 C pz 162 6.569445 6 C pz
75 -6.490444 3 C pz 15 -6.065127 1 C px
133 -5.753802 5 C pz 160 4.890356 6 C px
44 4.648808 2 C px 188 4.423218 7 C s
16 -4.364078 1 C py 518 -4.196551 21 O s
Vector 137 Occ=0.000000D+00 E= 4.663046D-01
MO Center= -2.4D-01, 2.6D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.532084 7 C s 45 -18.992359 2 C py
101 -10.560502 4 C s 103 -8.552163 4 C py
14 -7.811203 1 C s 16 -7.212662 1 C py
317 7.025514 14 N py 190 -6.584383 7 C py
102 6.537757 4 C px 131 6.449192 5 C px
Vector 138 Occ=0.000000D+00 E= 4.696904D-01
MO Center= 5.0D-01, 3.9D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -8.794247 1 C py 74 -7.697519 3 C py
46 -7.414229 2 C pz 17 7.065596 1 C pz
188 6.595636 7 C s 75 6.100621 3 C pz
162 -5.752359 6 C pz 191 -5.655900 7 C pz
103 5.571430 4 C py 101 -5.062140 4 C s
Vector 139 Occ=0.000000D+00 E= 4.746140D-01
MO Center= -1.2D-02, -3.3D-01, -5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -14.871417 5 C py 103 13.588499 4 C py
161 12.382763 6 C py 74 -7.989803 3 C py
45 7.598716 2 C py 257 -7.572713 12 N s
286 -7.196387 13 N s 160 7.192109 6 C px
317 -6.734043 14 N py 131 -6.146938 5 C px
Vector 140 Occ=0.000000D+00 E= 4.817132D-01
MO Center= -9.1D-02, -9.0D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.864843 4 C py 132 7.963503 5 C py
288 7.951774 13 N py 315 -7.658785 14 N s
74 6.593814 3 C py 489 5.281018 20 O s
44 -4.979845 2 C px 402 4.572569 17 O s
191 -4.498317 7 C pz 161 -4.452345 6 C py
Vector 141 Occ=0.000000D+00 E= 4.876241D-01
MO Center= -9.8D-02, 7.7D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -12.721302 6 C py 317 12.425179 14 N py
132 11.498591 5 C py 257 -8.987830 12 N s
103 -8.178654 4 C py 460 -5.481264 19 O s
15 -4.810266 1 C px 489 4.562462 20 O s
258 4.532689 12 N px 344 4.447928 15 O s
Vector 142 Occ=0.000000D+00 E= 4.931285D-01
MO Center= 2.3D-01, -8.3D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -12.349119 4 C py 188 -9.229252 7 C s
288 8.934981 13 N py 431 8.760881 18 O s
160 -7.917031 6 C px 287 7.886780 13 N px
131 7.613018 5 C px 132 7.473171 5 C py
74 7.369677 3 C py 97 -7.211585 4 C s
Vector 143 Occ=0.000000D+00 E= 4.938890D-01
MO Center= -4.4D-01, 3.1D-02, -6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.186300 7 C s 15 9.983233 1 C px
101 6.881834 4 C s 402 -6.791534 17 O s
489 -6.710825 20 O s 316 6.466944 14 N px
160 -6.297194 6 C px 257 6.237536 12 N s
45 6.013088 2 C py 315 5.545934 14 N s
Vector 144 Occ=0.000000D+00 E= 5.036925D-01
MO Center= -2.7D-01, -2.7D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 17.130201 2 C px 74 15.284881 3 C py
15 -10.982870 1 C px 287 -10.284908 13 N px
103 -8.934719 4 C py 45 -8.899416 2 C py
73 -7.954733 3 C px 102 7.847659 4 C px
160 7.562683 6 C px 402 7.174887 17 O s
center of mass
--------------
x = 0.05153842 y = -0.04581894 z = 0.01110598
moments of inertia (a.u.)
------------------
3763.492741457688 -136.829425873806 -570.454717466606
-136.829425873806 3603.965888729041 302.493993108071
-570.454717466606 302.493993108071 6557.485839642566
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.403528 -2.925500 -2.925500 5.447472
1 0 1 0 1.012672 0.245332 0.245332 0.522009
1 0 0 1 -0.179405 0.126517 0.126517 -0.432439
2 2 0 0 -105.056250 -864.837331 -864.837331 1624.618412
2 1 1 0 -0.783186 -37.697163 -37.697163 74.611139
2 1 0 1 -3.951430 -149.350540 -149.350540 294.749651
2 0 2 0 -101.887711 -921.827092 -921.827092 1741.766473
2 0 1 1 1.048704 77.681175 77.681175 -154.313645
2 0 0 2 -74.950655 -144.861322 -144.861322 214.771989
Line search:
step= 1.00 grad=-1.1D-03 hess= 3.6D-04 energy= -960.259541 mode=downhill
new step= 1.52 predicted energy= -960.259640
--------
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 C 6.0000 0.19421212 1.36300897 -0.05251070
2 C 6.0000 -1.00259008 0.67880787 -0.17219316
3 C 6.0000 -1.12529751 -0.80236289 -0.38098552
4 C 6.0000 0.03820902 -1.45662760 0.26285493
5 C 6.0000 1.22349293 -0.82624962 0.41464474
6 C 6.0000 1.35094808 0.55627445 0.16835853
7 C 6.0000 0.28660187 2.85230294 -0.19083160
8 H 1.0000 1.17118577 3.11343878 -0.76414101
9 H 1.0000 0.40693745 3.32150754 0.78700396
10 H 1.0000 -0.60412499 3.26534250 -0.64814931
11 H 1.0000 2.07602985 -1.37263454 0.78710765
12 N 7.0000 -2.24207176 1.34871745 -0.35096878
13 N 7.0000 -0.08243050 -2.83447630 0.62086510
14 N 7.0000 2.66592326 1.07428376 0.29953223
15 O 8.0000 -3.12105525 0.75425897 -0.99373680
16 O 8.0000 -2.43766255 2.45177023 0.14638429
17 O 8.0000 0.88664220 -3.42487075 1.08965367
18 O 8.0000 -1.17148283 -3.37399472 0.45361486
19 O 8.0000 2.85485164 2.29102979 0.37334134
20 O 8.0000 3.59372272 0.26546797 0.34553958
21 O 8.0000 -1.17221773 -1.16349366 -1.76086279
22 H 1.0000 -1.88783493 -0.63745477 -2.13017453
23 H 1.0000 -2.04429646 -1.15817005 0.09011012
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1273.1838567220
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.2226128128 0.4610386533 -0.6892714616
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.43393E-07
Largest S eigenvalue : 5.98406E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.43D-07 1.03D-06 1.25D-06 1.46D-06 3.46D-06 5.98D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 88673.5
Time prior to 1st pass: 88673.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685059
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2592423894 -2.23D+03 2.22D-04 2.56D-03 89037.1
d= 0,ls=0.0,diis 2 -960.2596358243 -3.93D-04 2.80D-05 5.36D-05 89401.1
d= 0,ls=0.0,diis 3 -960.2596308641 4.96D-06 1.68D-05 1.41D-04 89762.6
d= 0,ls=0.0,diis 4 -960.2596433390 -1.25D-05 5.70D-06 1.25D-05 90126.3
d= 0,ls=0.0,diis 5 -960.2596443493 -1.01D-06 2.67D-06 2.07D-06 90487.8
d= 0,ls=0.0,diis 6 -960.2596445764 -2.27D-07 7.42D-07 8.95D-08 90851.6
Total DFT energy = -960.259644576424
One electron energy = -3860.625131039804
Coulomb energy = 1747.402371326092
Exchange-Corr. energy = -120.220741584750
Nuclear repulsion energy = 1273.183856722038
Numeric. integr. density = 125.999972569174
Total iterative time = 2178.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011714D+01
MO Center= 2.9D-01, 2.9D+00, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565129 7 C s 176 -0.454885 7 C s
Vector 18 Occ=2.000000D+00 E=-1.147605D+00
MO Center= -2.5D+00, 1.5D+00, -3.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.390819 12 N s 365 0.271644 16 O s
336 0.255118 15 O s 369 0.153639 16 O s
Vector 19 Occ=2.000000D+00 E=-1.141861D+00
MO Center= -1.2D-01, -3.1D+00, 6.9D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.393208 13 N s 423 0.265880 18 O s
394 0.260422 17 O s
Vector 20 Occ=2.000000D+00 E=-1.138122D+00
MO Center= 2.9D+00, 1.2D+00, 3.3D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391676 14 N s 481 0.263044 20 O s
452 0.261291 19 O s 456 0.150960 19 O s
Vector 21 Occ=2.000000D+00 E=-9.673029D-01
MO Center= -2.4D+00, 1.2D+00, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.338538 16 O s 336 -0.338152 15 O s
340 -0.235942 15 O s 369 0.234528 16 O s
251 0.157931 12 N py
Vector 22 Occ=2.000000D+00 E=-9.599533D-01
MO Center= -1.7D-01, -3.0D+00, 6.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.351881 17 O s 423 -0.345557 18 O s
398 0.252835 17 O s 427 -0.246611 18 O s
279 0.197585 13 N px
Vector 23 Occ=2.000000D+00 E=-9.555528D-01
MO Center= 3.0D+00, 1.2D+00, 3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.357948 19 O s 481 -0.352244 20 O s
456 0.260405 19 O s 485 -0.252150 20 O s
309 0.197153 14 N py
Vector 24 Occ=2.000000D+00 E=-9.433821D-01
MO Center= -1.3D+00, -8.7D-01, -1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.470221 21 O s 514 -0.310780 21 O s
64 -0.163685 3 C s 506 0.159471 21 O s
Vector 25 Occ=2.000000D+00 E=-8.111354D-01
MO Center= 2.9D-01, 2.2D-01, 1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.235705 6 C s 6 -0.217091 1 C s
35 -0.196292 2 C s 122 -0.183533 5 C s
93 -0.176549 4 C s
Vector 26 Occ=2.000000D+00 E=-7.504718D-01
MO Center= -3.6D-01, -3.5D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.258943 4 C s 35 -0.210270 2 C s
122 0.169111 5 C s 6 -0.164451 1 C s
Vector 27 Occ=2.000000D+00 E=-7.377587D-01
MO Center= 4.9D-01, 2.1D-01, 6.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.252279 6 C s 35 0.171489 2 C s
93 0.160275 4 C s
Vector 28 Occ=2.000000D+00 E=-6.705575D-01
MO Center= 1.3D-01, 1.6D+00, -8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.294268 7 C s 6 -0.220886 1 C s
Vector 29 Occ=2.000000D+00 E=-6.326567D-01
MO Center= 3.7D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.206562 13 N s 307 -0.169929 14 N s
122 0.166726 5 C s
Vector 30 Occ=2.000000D+00 E=-6.095286D-01
MO Center= -2.5D-01, -4.0D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.317788 3 C s 122 0.267964 5 C s
Vector 31 Occ=2.000000D+00 E=-5.753287D-01
MO Center= 8.0D-02, 8.8D-01, -3.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.276312 7 C s 6 0.218484 1 C s
278 0.151844 13 N s
Vector 32 Occ=2.000000D+00 E=-5.005654D-01
MO Center= -6.4D-01, 1.1D+00, -2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.230063 12 N s 340 -0.206851 15 O s
336 -0.191565 15 O s 369 -0.183989 16 O s
365 -0.177876 16 O s 307 -0.172766 14 N s
35 -0.159365 2 C s
Vector 33 Occ=2.000000D+00 E=-4.906608D-01
MO Center= 3.0D-01, -2.8D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 0.177315 19 O s 307 -0.176626 14 N s
278 0.172626 13 N s 452 0.166609 19 O s
93 -0.159403 4 C s
Vector 34 Occ=2.000000D+00 E=-4.666220D-01
MO Center= 2.1D-01, -1.7D+00, 4.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.195371 17 O s 427 -0.194556 18 O s
394 -0.186149 17 O s 423 -0.181430 18 O s
278 0.180837 13 N s 280 -0.168966 13 N py
188 -0.152741 7 C s 424 0.150456 18 O px
Vector 35 Occ=2.000000D+00 E=-4.541733D-01
MO Center= -7.1D-01, 4.5D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.150599 12 N pz
Vector 36 Occ=2.000000D+00 E=-4.398184D-01
MO Center= 1.3D+00, 2.0D-01, 2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.259730 7 C s 310 0.230145 14 N pz
16 0.191967 1 C py
Vector 37 Occ=2.000000D+00 E=-4.364117D-01
MO Center= -9.3D-01, -7.7D-01, 3.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.205363 13 N pz 252 0.190972 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.291576D-01
MO Center= -9.4D-02, 8.6D-01, -4.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.189707 14 N pz 252 0.157137 12 N pz
369 -0.152202 16 O s 340 0.150518 15 O s
Vector 39 Occ=2.000000D+00 E=-4.242318D-01
MO Center= 1.1D-01, -1.9D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.143090 12 N px
Vector 40 Occ=2.000000D+00 E=-4.235060D-01
MO Center= 6.0D-01, 7.1D-02, 9.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.240184 7 C s 485 -0.176244 20 O s
340 -0.154299 15 O s 481 -0.152174 20 O s
Vector 41 Occ=2.000000D+00 E=-4.166534D-01
MO Center= 5.4D-02, -1.0D+00, -1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.179657 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.076524D-01
MO Center= -9.4D-01, -6.4D-01, -2.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.158275 13 N px 251 0.151795 12 N py
Vector 43 Occ=2.000000D+00 E=-4.059762D-01
MO Center= 7.6D-01, -4.1D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.153999 14 N py 456 0.153007 19 O s
Vector 44 Occ=2.000000D+00 E=-3.827949D-01
MO Center= 7.5D-01, 4.9D-01, 9.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.140781 7 C py 124 0.135199 5 C py
6 -0.133170 1 C s 309 0.128436 14 N py
Vector 45 Occ=2.000000D+00 E=-3.728054D-01
MO Center= -5.7D-01, -1.4D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.142595 3 C py 67 0.136040 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.324416D-01
MO Center= 3.3D-01, 2.5D+00, 2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.250816 7 C pz 215 -0.211871 9 H s
179 -0.171843 7 C pz 187 -0.164752 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.205972D-01
MO Center= -6.5D-03, 1.7D-01, -3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.155454 5 C px 181 -0.153057 7 C px
Vector 48 Occ=2.000000D+00 E=-3.085956D-01
MO Center= -1.3D-02, 1.0D+00, -3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.199597 1 C py 188 0.179469 7 C s
182 -0.171492 7 C py
Vector 49 Occ=2.000000D+00 E=-2.941434D-01
MO Center= 1.8D-01, 1.3D+00, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178964 7 C px 225 0.169707 10 H s
Vector 50 Occ=2.000000D+00 E=-2.674778D-01
MO Center= -6.1D-01, -2.9D-01, -5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.166740 21 O s 512 0.151071 21 O py
Vector 51 Occ=2.000000D+00 E=-2.496062D-01
MO Center= 4.4D-01, 1.0D-01, -3.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.182815 6 C pz 125 0.179668 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.213262D-01
MO Center= -6.7D-01, 4.2D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.202109 16 O px 370 0.186546 16 O px
337 0.154829 15 O px 453 -0.152638 19 O px
Vector 53 Occ=2.000000D+00 E=-2.145613D-01
MO Center= -2.1D+00, 9.5D-01, -2.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.245744 16 O pz 339 -0.240212 15 O pz
372 0.227206 16 O pz 343 -0.223432 15 O pz
44 -0.216658 2 C px 257 -0.196556 12 N s
364 0.165471 16 O pz 335 -0.161361 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.086030D-01
MO Center= -1.1D+00, -1.0D+00, -6.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.199981 18 O py 429 -0.182100 18 O py
337 0.175228 15 O px 341 0.169745 15 O px
44 -0.162508 2 C px 257 -0.156575 12 N s
338 -0.153869 15 O py
Vector 55 Occ=2.000000D+00 E=-2.072184D-01
MO Center= -6.1D-02, -2.9D+00, 6.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.314119 7 C s 426 -0.277804 18 O pz
397 0.262973 17 O pz 430 -0.253851 18 O pz
401 0.241171 17 O pz 422 -0.186702 18 O pz
393 0.176441 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.059600D-01
MO Center= 2.3D+00, 4.4D-01, 3.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.252657 14 N s 484 -0.232803 20 O pz
488 -0.212583 20 O pz 455 0.190952 19 O pz
459 0.176443 19 O pz 160 0.174910 6 C px
188 0.174197 7 C s 480 -0.156712 20 O pz
Vector 57 Occ=2.000000D+00 E=-2.033559D-01
MO Center= 2.3D+00, 8.6D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.239417 7 C s 455 0.227783 19 O pz
484 -0.211617 20 O pz 459 0.209741 19 O pz
488 -0.193594 20 O pz 482 0.176897 20 O px
486 0.158513 20 O px 451 0.153480 19 O pz
Vector 58 Occ=2.000000D+00 E=-1.960010D-01
MO Center= -1.9D+00, 1.1D+00, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.295527 16 O px 370 -0.285515 16 O px
338 -0.222282 15 O py 362 -0.200181 16 O px
342 -0.199939 15 O py 334 -0.151936 15 O py
Vector 59 Occ=2.000000D+00 E=-1.899915D-01
MO Center= -4.7D-01, -1.6D+00, -2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.175924 21 O px 512 0.172320 21 O py
516 0.167622 21 O py 515 0.161960 21 O px
395 -0.153484 17 O px
Vector 60 Occ=2.000000D+00 E=-1.820500D-01
MO Center= 9.2D-02, -1.5D+00, 2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -0.187387 18 O py 425 -0.185980 18 O py
287 -0.174272 13 N px 400 0.172209 17 O py
396 0.171413 17 O py 395 0.162082 17 O px
453 -0.158200 19 O px 457 -0.155902 19 O px
132 -0.153289 5 C py
Vector 61 Occ=2.000000D+00 E=-1.796158D-01
MO Center= 2.0D+00, 6.3D-01, 8.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.260887 19 O px 457 -0.256145 19 O px
483 0.237015 20 O py 487 0.209994 20 O py
449 -0.176766 19 O px 460 0.174989 19 O s
317 -0.172860 14 N py 188 -0.169651 7 C s
479 0.162852 20 O py
Vector 62 Occ=2.000000D+00 E=-1.747798D-01
MO Center= -3.9D-01, -5.1D-02, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.235008 7 C s 38 -0.180808 2 C pz
9 -0.175350 1 C pz 45 0.167040 2 C py
Vector 63 Occ=2.000000D+00 E=-1.107855D-01
MO Center= 2.2D-01, 4.3D-02, 5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.223218 6 C pz 158 0.222283 6 C pz
38 -0.193130 2 C pz 42 -0.184200 2 C pz
96 -0.167155 4 C pz 100 -0.161421 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.874099D-02
MO Center= -8.8D-01, 1.2D-01, 3.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.216894 1 C pz 256 0.215210 12 N pz
227 0.192642 10 H s 252 0.189988 12 N pz
9 -0.188629 1 C pz 17 -0.180648 1 C pz
129 0.166281 5 C pz 372 -0.162753 16 O pz
285 -0.156580 13 N pz 343 -0.152889 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.131473D-02
MO Center= 1.2D+00, -1.5D-01, 3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.819837 7 C s 16 0.501771 1 C py
74 0.420224 3 C py 101 0.410224 4 C s
45 0.313407 2 C py 43 -0.296961 2 C s
547 0.295078 23 H s 314 -0.279897 14 N pz
310 -0.245119 14 N pz 14 0.219880 1 C s
Vector 66 Occ=0.000000D+00 E= 8.151297D-02
MO Center= -2.1D-03, 1.7D-02, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.743822 3 C pz 74 -0.664408 3 C py
227 0.659715 10 H s 537 0.606806 22 H s
188 0.527120 7 C s 547 -0.491884 23 H s
16 -0.487590 1 C py 101 -0.471489 4 C s
104 -0.465691 4 C pz 15 -0.464609 1 C px
Vector 67 Occ=0.000000D+00 E= 9.732387D-02
MO Center= 5.8D-04, 3.1D+00, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.811401 7 C s 45 -3.346519 2 C py
101 -3.068756 4 C s 43 2.838786 2 C s
74 -2.382228 3 C py 44 -2.017291 2 C px
217 -1.905408 9 H s 227 -1.790662 10 H s
207 -1.661775 8 H s 14 -1.550929 1 C s
Vector 68 Occ=0.000000D+00 E= 1.130066D-01
MO Center= -1.4D+00, 3.5D-01, -5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.376291 7 C s 101 7.033178 4 C s
72 5.104746 3 C s 14 4.730511 1 C s
102 -4.256263 4 C px 73 -3.812369 3 C px
45 3.779288 2 C py 16 3.768788 1 C py
547 -3.572503 23 H s 74 3.354978 3 C py
Vector 69 Occ=0.000000D+00 E= 1.183324D-01
MO Center= 1.4D-01, 1.5D+00, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.687653 9 H s 188 3.333063 7 C s
227 3.172928 10 H s 237 -2.544998 11 H s
191 2.188928 7 C pz 74 -2.152171 3 C py
75 2.035023 3 C pz 207 1.878290 8 H s
101 -1.864235 4 C s 131 1.597427 5 C px
Vector 70 Occ=0.000000D+00 E= 1.255510D-01
MO Center= 1.5D+00, -5.7D-03, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.635074 11 H s 131 3.985781 5 C px
188 -3.151338 7 C s 132 -2.919223 5 C py
547 2.857028 23 H s 207 -2.798566 8 H s
286 2.406167 13 N s 103 2.211841 4 C py
315 2.160946 14 N s 217 1.995494 9 H s
Vector 71 Occ=0.000000D+00 E= 1.351408D-01
MO Center= -1.5D+00, 4.7D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.163584 7 C s 547 4.127000 23 H s
227 3.903362 10 H s 74 3.623263 3 C py
75 -3.465116 3 C pz 16 3.379746 1 C py
217 -2.704328 9 H s 537 -2.369045 22 H s
43 -2.288826 2 C s 101 2.063599 4 C s
Vector 72 Occ=0.000000D+00 E= 1.408817D-01
MO Center= 2.3D-01, 1.8D+00, -7.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.593656 10 H s 207 -4.422792 8 H s
237 4.254183 11 H s 547 -3.923856 23 H s
189 3.233470 7 C px 73 -3.167062 3 C px
131 -2.933014 5 C px 132 2.381210 5 C py
103 -1.760213 4 C py 161 -1.691070 6 C py
Vector 73 Occ=0.000000D+00 E= 1.456995D-01
MO Center= -2.0D-01, 5.1D-01, 4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.657553 9 H s 227 2.399375 10 H s
191 2.354052 7 C pz 207 2.332725 8 H s
188 1.854201 7 C s 17 -1.714941 1 C pz
75 -1.504142 3 C pz 537 -1.360337 22 H s
45 -1.335884 2 C py 286 1.279888 13 N s
Vector 74 Occ=0.000000D+00 E= 1.531989D-01
MO Center= -1.4D-01, 1.1D+00, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.393684 7 C s 257 -8.202347 12 N s
44 -7.302657 2 C px 43 5.063369 2 C s
315 -4.651673 14 N s 159 2.879475 6 C s
190 -2.848057 7 C py 45 -2.784133 2 C py
101 -2.636756 4 C s 73 2.563091 3 C px
Vector 75 Occ=0.000000D+00 E= 1.672208D-01
MO Center= 1.4D-01, -1.5D+00, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.084768 13 N s 103 -8.901281 4 C py
161 -3.972094 6 C py 160 -3.261192 6 C px
45 -2.488644 2 C py 72 2.441823 3 C s
132 2.391831 5 C py 547 -2.256860 23 H s
237 -2.208298 11 H s 102 -2.189682 4 C px
Vector 76 Occ=0.000000D+00 E= 1.774853D-01
MO Center= 5.3D-01, 5.8D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -6.167275 2 C px 188 6.022417 7 C s
160 -5.825630 6 C px 315 5.466297 14 N s
257 -5.225524 12 N s 101 -4.565414 4 C s
16 -3.451399 1 C py 75 3.423928 3 C pz
74 -2.985839 3 C py 46 -2.631072 2 C pz
Vector 77 Occ=0.000000D+00 E= 1.798527D-01
MO Center= 3.0D-01, -1.4D-01, -2.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.639238 7 C s 45 -10.214708 2 C py
16 -9.822292 1 C py 101 -9.369783 4 C s
160 9.275841 6 C px 15 -8.280896 1 C px
257 8.005184 12 N s 102 7.699033 4 C px
14 -6.966702 1 C s 44 6.531879 2 C px
Vector 78 Occ=0.000000D+00 E= 1.886309D-01
MO Center= -1.1D-01, 7.5D-01, 8.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.279812 7 C s 44 7.570874 2 C px
16 7.148535 1 C py 101 6.948479 4 C s
160 4.666987 6 C px 74 4.535907 3 C py
14 3.902979 1 C s 45 3.805444 2 C py
43 -3.783563 2 C s 315 -3.760517 14 N s
Vector 79 Occ=0.000000D+00 E= 1.931602D-01
MO Center= 1.8D-01, 5.1D-01, -4.5D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.074178 7 C s 101 -12.355737 4 C s
45 -9.789831 2 C py 16 -9.636528 1 C py
14 -9.467622 1 C s 190 -7.455902 7 C py
286 6.863505 13 N s 74 -6.210337 3 C py
46 -6.052392 2 C pz 72 -6.035387 3 C s
Vector 80 Occ=0.000000D+00 E= 1.981277D-01
MO Center= 2.9D-01, 1.2D+00, -2.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -4.555628 4 C py 460 -3.770608 19 O s
286 -3.478597 13 N s 315 3.176289 14 N s
547 -3.067942 23 H s 227 3.014650 10 H s
161 -2.977981 6 C py 191 2.871990 7 C pz
317 2.601816 14 N py 237 -2.407152 11 H s
Vector 81 Occ=0.000000D+00 E= 2.075574D-01
MO Center= -5.6D-01, 1.3D+00, -9.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.260747 7 C s 101 7.955347 4 C s
14 6.516453 1 C s 72 6.439053 3 C s
73 -5.340560 3 C px 74 5.225583 3 C py
207 -5.207314 8 H s 190 5.076751 7 C py
130 4.496327 5 C s 45 4.002648 2 C py
Vector 82 Occ=0.000000D+00 E= 2.160245D-01
MO Center= 1.2D-01, 4.0D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.548476 7 C s 101 -11.093949 4 C s
74 -10.639988 3 C py 16 -8.402631 1 C py
45 -7.360060 2 C py 43 6.891821 2 C s
14 -6.842485 1 C s 72 -5.595227 3 C s
102 5.152982 4 C px 15 -5.069109 1 C px
Vector 83 Occ=0.000000D+00 E= 2.184410D-01
MO Center= -1.5D+00, -1.4D-01, 9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.386335 3 C px 547 7.491917 23 H s
188 5.336975 7 C s 101 -5.160343 4 C s
257 -4.280245 12 N s 15 -3.952408 1 C px
72 -3.740387 3 C s 286 -3.547923 13 N s
189 3.443880 7 C px 207 -3.402951 8 H s
Vector 84 Occ=0.000000D+00 E= 2.212262D-01
MO Center= -2.4D-01, 6.6D-01, 1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.972697 7 C s 102 8.389073 4 C px
101 -8.370582 4 C s 45 -7.104841 2 C py
14 -6.236108 1 C s 160 6.133499 6 C px
72 -6.103444 3 C s 315 -5.882887 14 N s
257 5.533644 12 N s 286 5.337965 13 N s
Vector 85 Occ=0.000000D+00 E= 2.223648D-01
MO Center= -1.2D-01, 6.7D-01, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.375970 2 C px 257 9.994464 12 N s
188 -8.289270 7 C s 315 -7.278768 14 N s
74 6.433134 3 C py 160 6.345067 6 C px
344 -5.735275 15 O s 286 -5.427833 13 N s
103 -4.124048 4 C py 489 4.122517 20 O s
Vector 86 Occ=0.000000D+00 E= 2.316012D-01
MO Center= 1.5D+00, -6.9D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.350329 5 C px 237 -7.173410 11 H s
188 -6.799093 7 C s 103 5.977859 4 C py
133 5.075236 5 C pz 132 -4.868762 5 C py
286 4.352488 13 N s 73 4.200188 3 C px
45 3.949853 2 C py 102 -3.399688 4 C px
Vector 87 Occ=0.000000D+00 E= 2.372499D-01
MO Center= 7.7D-01, 8.3D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.451241 7 C s 315 9.120623 14 N s
101 -8.169973 4 C s 227 7.629686 10 H s
14 -6.010914 1 C s 45 -5.890512 2 C py
72 -5.791963 3 C s 15 -5.756787 1 C px
190 -5.560567 7 C py 74 -5.293539 3 C py
Vector 88 Occ=0.000000D+00 E= 2.390757D-01
MO Center= 2.8D-01, 6.1D-01, -4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.108378 7 C s 237 -5.341156 11 H s
14 4.823976 1 C s 15 4.694574 1 C px
191 -4.651175 7 C pz 131 4.448529 5 C px
489 -4.090410 20 O s 227 -4.071122 10 H s
101 3.703394 4 C s 104 -3.533645 4 C pz
Vector 89 Occ=0.000000D+00 E= 2.438619D-01
MO Center= -8.2D-01, -6.4D-01, -3.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.879219 7 C s 101 -9.509589 4 C s
257 -7.806970 12 N s 45 -7.300032 2 C py
16 -7.087380 1 C py 75 6.581203 3 C pz
344 6.025133 15 O s 14 -5.762303 1 C s
44 -5.190679 2 C px 431 5.182994 18 O s
Vector 90 Occ=0.000000D+00 E= 2.480449D-01
MO Center= -3.0D-01, -3.5D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -11.502708 3 C py 75 9.165377 3 C pz
188 9.024020 7 C s 16 -7.704006 1 C py
547 -6.897871 23 H s 315 -6.479823 14 N s
15 -6.245214 1 C px 101 -5.667094 4 C s
43 4.914063 2 C s 132 4.720283 5 C py
Vector 91 Occ=0.000000D+00 E= 2.512626D-01
MO Center= -2.4D-01, 1.1D-01, 4.2D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.619704 7 C s 45 14.721490 2 C py
286 11.983545 13 N s 101 10.304497 4 C s
257 -9.330155 12 N s 103 8.489335 4 C py
104 -6.727594 4 C pz 14 6.443088 1 C s
190 5.763157 7 C py 74 4.993874 3 C py
Vector 92 Occ=0.000000D+00 E= 2.572822D-01
MO Center= -2.0D-01, 8.5D-02, 4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.913236 7 C s 45 10.641124 2 C py
101 9.571285 4 C s 286 6.943884 13 N s
103 6.544038 4 C py 102 -6.516755 4 C px
14 6.422009 1 C s 16 6.188051 1 C py
315 -5.670982 14 N s 75 -5.627629 3 C pz
Vector 93 Occ=0.000000D+00 E= 2.612403D-01
MO Center= 5.5D-01, 7.0D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.726710 7 C s 16 -17.432234 1 C py
101 -11.708171 4 C s 74 -11.387942 3 C py
43 9.332861 2 C s 161 7.812087 6 C py
102 7.114750 4 C px 286 7.054667 13 N s
227 -6.723250 10 H s 132 -6.545672 5 C py
Vector 94 Occ=0.000000D+00 E= 2.653614D-01
MO Center= 3.0D-01, 6.8D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.968530 14 N s 373 -7.161320 16 O s
259 5.690799 12 N py 344 4.363035 15 O s
133 -4.108969 5 C pz 260 3.987157 12 N pz
286 -3.957523 13 N s 227 -3.870170 10 H s
46 -3.815940 2 C pz 162 3.680928 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.724475D-01
MO Center= 2.4D-01, 1.3D+00, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.061969 7 C s 74 7.680729 3 C py
257 6.736207 12 N s 73 -6.497968 3 C px
44 6.338899 2 C px 101 5.722730 4 C s
315 5.551695 14 N s 16 5.530463 1 C py
43 -5.493335 2 C s 373 -5.474671 16 O s
Vector 96 Occ=0.000000D+00 E= 2.760557D-01
MO Center= 7.8D-01, 4.6D-01, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.698568 7 C s 45 -8.058238 2 C py
489 -7.451171 20 O s 317 -6.983946 14 N py
402 -6.404232 17 O s 131 6.185064 5 C px
287 5.982676 13 N px 460 5.891469 19 O s
101 -5.819796 4 C s 237 -5.456684 11 H s
Vector 97 Occ=0.000000D+00 E= 2.824020D-01
MO Center= 1.8D-01, -1.1D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.963207 7 C s 45 -8.815579 2 C py
315 -8.798870 14 N s 160 6.995306 6 C px
257 -6.539728 12 N s 489 5.928632 20 O s
103 -5.826712 4 C py 74 5.317971 3 C py
402 5.217478 17 O s 287 -4.902243 13 N px
Vector 98 Occ=0.000000D+00 E= 2.910405D-01
MO Center= -1.8D-01, 7.1D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.252898 7 C s 257 14.527795 12 N s
16 13.108613 1 C py 315 12.702605 14 N s
102 -12.022767 4 C px 43 -11.552630 2 C s
101 10.860941 4 C s 160 -10.846717 6 C px
15 8.681359 1 C px 344 -7.574741 15 O s
Vector 99 Occ=0.000000D+00 E= 2.916184D-01
MO Center= 6.6D-01, 5.3D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 14.553197 6 C py 315 -12.843372 14 N s
132 -8.439352 5 C py 16 -7.953607 1 C py
460 7.237651 19 O s 317 -6.993146 14 N py
103 6.800940 4 C py 43 6.422670 2 C s
74 -5.759016 3 C py 160 5.212899 6 C px
Vector 100 Occ=0.000000D+00 E= 2.993650D-01
MO Center= -4.2D-02, -1.6D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -12.781208 13 N s 315 -8.647306 14 N s
45 8.139267 2 C py 188 -6.341835 7 C s
161 6.316417 6 C py 431 5.778487 18 O s
14 5.760402 1 C s 133 -5.101305 5 C pz
104 4.999569 4 C pz 16 -4.820969 1 C py
Vector 101 Occ=0.000000D+00 E= 2.995844D-01
MO Center= -2.3D-01, 1.0D+00, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.870119 7 C s 16 -14.176317 1 C py
101 -12.712918 4 C s 17 -9.788425 1 C pz
44 -9.692026 2 C px 43 9.605369 2 C s
74 -9.535191 3 C py 102 9.374039 4 C px
45 -9.311391 2 C py 14 -8.761353 1 C s
Vector 102 Occ=0.000000D+00 E= 3.038635D-01
MO Center= 2.5D-02, -1.1D-02, 3.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.162890 7 C s 44 -11.355883 2 C px
286 10.506559 13 N s 257 -9.933382 12 N s
103 9.601885 4 C py 46 -8.926455 2 C pz
101 -8.488203 4 C s 17 8.348310 1 C pz
16 -8.017710 1 C py 161 7.349518 6 C py
Vector 103 Occ=0.000000D+00 E= 3.084773D-01
MO Center= 7.8D-01, -3.6D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -11.888627 14 N s 160 10.429353 6 C px
286 10.057166 13 N s 402 -8.894990 17 O s
15 -8.892177 1 C px 74 -8.736324 3 C py
287 8.504769 13 N px 103 8.198041 4 C py
489 7.956198 20 O s 317 6.266630 14 N py
Vector 104 Occ=0.000000D+00 E= 3.143535D-01
MO Center= -3.1D-01, 5.1D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 24.534710 2 C px 257 21.929185 12 N s
160 21.375793 6 C px 315 -19.895683 14 N s
74 9.434123 3 C py 15 -9.173786 1 C px
373 -8.717268 16 O s 188 -7.810898 7 C s
101 7.091089 4 C s 131 -6.375945 5 C px
Vector 105 Occ=0.000000D+00 E= 3.191129D-01
MO Center= 2.3D-01, 4.8D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -40.110632 7 C s 101 22.095253 4 C s
14 17.722110 1 C s 16 17.371859 1 C py
45 16.893219 2 C py 286 -15.884588 13 N s
74 14.509091 3 C py 72 13.763569 3 C s
190 11.286235 7 C py 102 -10.087099 4 C px
Vector 106 Occ=0.000000D+00 E= 3.262420D-01
MO Center= -2.0D-01, -1.5D-01, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.511656 7 C s 45 -18.914545 2 C py
103 -16.827402 4 C py 101 -15.781858 4 C s
286 -14.251876 13 N s 16 -13.681605 1 C py
257 9.198257 12 N s 315 8.759997 14 N s
14 -8.516744 1 C s 15 -8.175715 1 C px
Vector 107 Occ=0.000000D+00 E= 3.322274D-01
MO Center= -3.6D-01, 1.3D-01, -8.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.905810 7 C s 45 -15.042329 2 C py
103 -13.920664 4 C py 257 11.284248 12 N s
101 -10.689272 4 C s 15 -10.123594 1 C px
161 -9.586453 6 C py 132 7.982667 5 C py
286 -7.843104 13 N s 44 7.472403 2 C px
Vector 108 Occ=0.000000D+00 E= 3.342066D-01
MO Center= 8.4D-02, -6.5D-02, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.468703 12 N s 160 -6.584665 6 C px
132 6.514840 5 C py 315 6.492046 14 N s
287 6.487062 13 N px 44 -5.429696 2 C px
431 5.295378 18 O s 161 -5.286353 6 C py
402 -4.551283 17 O s 102 -4.145083 4 C px
Vector 109 Occ=0.000000D+00 E= 3.375427D-01
MO Center= -2.6D-01, -7.1D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.370857 12 N s 103 7.784906 4 C py
188 -6.936137 7 C s 101 6.892394 4 C s
286 6.494173 13 N s 16 6.381949 1 C py
315 -6.256136 14 N s 72 4.902789 3 C s
160 4.369289 6 C px 130 4.256298 5 C s
Vector 110 Occ=0.000000D+00 E= 3.405369D-01
MO Center= -3.3D-02, 5.7D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.210924 12 N s 188 10.685994 7 C s
315 -9.572213 14 N s 43 8.114475 2 C s
16 -6.126747 1 C py 161 5.490644 6 C py
44 -5.210279 2 C px 160 5.016044 6 C px
460 4.412747 19 O s 101 -4.012342 4 C s
Vector 111 Occ=0.000000D+00 E= 3.494330D-01
MO Center= 9.6D-02, -2.2D-01, -2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.731544 7 C s 44 11.454469 2 C px
286 11.226258 13 N s 16 8.761933 1 C py
101 7.659433 4 C s 45 7.415760 2 C py
257 6.815357 12 N s 344 -6.501760 15 O s
259 -6.394046 12 N py 103 6.031211 4 C py
Vector 112 Occ=0.000000D+00 E= 3.516010D-01
MO Center= -5.4D-02, 2.1D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.237921 7 C s 45 -12.991803 2 C py
101 -9.228333 4 C s 103 -8.658660 4 C py
15 -8.639439 1 C px 102 8.579465 4 C px
16 -7.838786 1 C py 190 -6.405547 7 C py
14 -6.392736 1 C s 257 6.284599 12 N s
Vector 113 Occ=0.000000D+00 E= 3.580056D-01
MO Center= 4.0D-01, 1.5D-02, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.257810 2 C px 15 -8.388499 1 C px
160 7.744914 6 C px 286 5.185703 13 N s
17 -4.615142 1 C pz 162 4.072880 6 C pz
189 4.059382 7 C px 227 3.965062 10 H s
188 -3.849113 7 C s 46 3.629008 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.661213D-01
MO Center= 5.8D-01, 7.5D-02, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.284970 6 C pz 315 -6.197531 14 N s
17 -5.922364 1 C pz 73 5.299408 3 C px
16 4.016866 1 C py 46 3.309338 2 C pz
74 -3.263646 3 C py 68 -3.230816 3 C s
287 3.182432 13 N px 259 -3.131239 12 N py
Vector 115 Occ=0.000000D+00 E= 3.703926D-01
MO Center= -3.2D-01, -3.6D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.542672 7 C s 101 14.295689 4 C s
16 13.414693 1 C py 45 9.176054 2 C py
14 8.927588 1 C s 72 8.749821 3 C s
74 8.653369 3 C py 102 -8.381478 4 C px
43 -7.134208 2 C s 15 6.686474 1 C px
Vector 116 Occ=0.000000D+00 E= 3.734278D-01
MO Center= -1.2D-01, -1.7D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.701963 7 C s 45 -8.395052 2 C py
44 -7.136887 2 C px 101 -5.273088 4 C s
286 -5.222190 13 N s 102 4.590066 4 C px
16 -4.270091 1 C py 103 -4.264486 4 C py
317 -4.213356 14 N py 489 -4.190491 20 O s
Vector 117 Occ=0.000000D+00 E= 3.790841D-01
MO Center= 9.1D-01, -1.5D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.895024 7 C s 45 11.853326 2 C py
101 9.300354 4 C s 315 -8.903087 14 N s
14 8.267135 1 C s 190 5.875492 7 C py
286 -5.338475 13 N s 161 5.070325 6 C py
16 4.817507 1 C py 130 4.611756 5 C s
Vector 118 Occ=0.000000D+00 E= 3.818546D-01
MO Center= -3.9D-01, -1.8D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -40.512582 7 C s 101 23.562899 4 C s
16 20.672300 1 C py 14 15.830053 1 C s
45 14.889425 2 C py 72 14.270551 3 C s
102 -13.593558 4 C px 74 13.578280 3 C py
130 10.161256 5 C s 43 -9.895587 2 C s
Vector 119 Occ=0.000000D+00 E= 3.897014D-01
MO Center= -2.8D-02, -8.0D-02, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.471861 7 C s 132 -10.948147 5 C py
103 9.843155 4 C py 101 8.395192 4 C s
44 7.659747 2 C px 16 7.636509 1 C py
287 -7.107383 13 N px 74 7.093258 3 C py
315 6.695792 14 N s 160 6.609246 6 C px
Vector 120 Occ=0.000000D+00 E= 3.925016D-01
MO Center= -7.0D-01, -1.2D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 11.122507 3 C py 15 10.961165 1 C px
160 -9.560182 6 C px 188 -9.346261 7 C s
16 8.286204 1 C py 72 7.076296 3 C s
259 6.874525 12 N py 101 6.808994 4 C s
161 -6.391515 6 C py 131 6.315599 5 C px
Vector 121 Occ=0.000000D+00 E= 4.012274D-01
MO Center= -3.3D-01, -2.1D-01, -5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.724908 12 N s 188 -10.582058 7 C s
15 7.600427 1 C px 16 6.570610 1 C py
103 5.751441 4 C py 287 5.462142 13 N px
102 -5.423399 4 C px 101 5.245765 4 C s
43 -4.949280 2 C s 132 -4.520128 5 C py
Vector 122 Occ=0.000000D+00 E= 4.081379D-01
MO Center= -1.5D-01, 1.3D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 12.048280 2 C py 188 -10.512244 7 C s
259 -7.553641 12 N py 14 7.015753 1 C s
317 -6.446111 14 N py 103 6.175834 4 C py
101 5.835784 4 C s 373 5.575509 16 O s
68 5.478316 3 C s 74 -5.465801 3 C py
Vector 123 Occ=0.000000D+00 E= 4.092257D-01
MO Center= 2.5D-01, -2.7D-01, 4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.315139 14 N s 188 7.250592 7 C s
46 6.887288 2 C pz 75 -5.449499 3 C pz
17 -4.870870 1 C pz 73 4.866803 3 C px
286 4.694487 13 N s 45 -4.630946 2 C py
547 4.515756 23 H s 317 -4.491020 14 N py
Vector 124 Occ=0.000000D+00 E= 4.155355D-01
MO Center= -5.3D-01, 2.3D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.875231 12 N s 15 -8.751669 1 C px
160 6.365645 6 C px 188 -6.076480 7 C s
46 -5.747222 2 C pz 72 5.626032 3 C s
132 -5.584102 5 C py 103 5.348383 4 C py
101 5.262038 4 C s 45 5.018872 2 C py
Vector 125 Occ=0.000000D+00 E= 4.205310D-01
MO Center= 7.7D-01, -3.5D-01, 9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.903498 7 C s 45 11.076748 2 C py
101 9.376615 4 C s 15 8.834215 1 C px
14 8.387018 1 C s 103 7.617106 4 C py
16 7.522173 1 C py 131 7.043378 5 C px
132 -7.009969 5 C py 102 -6.968236 4 C px
Vector 126 Occ=0.000000D+00 E= 4.225596D-01
MO Center= -2.7D-02, 2.8D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.305830 13 N px 102 8.190709 4 C px
16 -7.591668 1 C py 74 -6.121573 3 C py
188 5.967546 7 C s 72 -5.882310 3 C s
431 -5.675723 18 O s 101 -5.206642 4 C s
14 -5.102474 1 C s 257 4.940835 12 N s
Vector 127 Occ=0.000000D+00 E= 4.302149D-01
MO Center= -1.1D-01, 4.8D-02, -5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.152032 6 C px 287 -7.814793 13 N px
132 -7.166766 5 C py 286 -7.068132 13 N s
259 6.706535 12 N py 257 -6.665165 12 N s
188 -6.178211 7 C s 131 -6.053792 5 C px
161 6.038809 6 C py 15 -5.513195 1 C px
Vector 128 Occ=0.000000D+00 E= 4.326895D-01
MO Center= -5.8D-01, -5.7D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.698658 7 C s 45 7.889517 2 C py
102 -5.694082 4 C px 15 -5.603338 1 C px
287 5.524777 13 N px 44 5.368905 2 C px
104 -4.769185 4 C pz 317 4.605543 14 N py
289 4.296914 13 N pz 75 4.034382 3 C pz
Vector 129 Occ=0.000000D+00 E= 4.335097D-01
MO Center= -1.9D-01, -3.2D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.903458 7 C s 45 -10.673241 2 C py
43 7.121336 2 C s 103 -6.789886 4 C py
101 -5.553403 4 C s 315 -5.516808 14 N s
184 5.027126 7 C s 104 -4.868156 4 C pz
16 -4.698550 1 C py 133 4.500531 5 C pz
Vector 130 Occ=0.000000D+00 E= 4.410908D-01
MO Center= 8.5D-01, 7.8D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.869403 7 C s 16 19.644191 1 C py
101 15.449754 4 C s 43 -10.313968 2 C s
102 -10.140559 4 C px 72 8.628919 3 C s
74 8.537345 3 C py 14 8.239690 1 C s
45 8.074221 2 C py 161 -7.520427 6 C py
Vector 131 Occ=0.000000D+00 E= 4.429863D-01
MO Center= 1.2D-01, 1.1D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.917472 1 C py 101 9.070073 4 C s
161 -9.069357 6 C py 257 8.640147 12 N s
43 -7.183884 2 C s 131 -6.761821 5 C px
44 6.266791 2 C px 216 -5.912475 9 H s
73 -5.398723 3 C px 217 -5.108859 9 H s
Vector 132 Occ=0.000000D+00 E= 4.470439D-01
MO Center= -3.6D-01, -5.9D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.192259 5 C px 74 -8.999315 3 C py
160 -8.803601 6 C px 317 8.114888 14 N py
257 -8.000613 12 N s 188 7.998911 7 C s
16 -7.573092 1 C py 547 -7.137584 23 H s
161 -6.768374 6 C py 132 6.189417 5 C py
Vector 133 Occ=0.000000D+00 E= 4.518758D-01
MO Center= 3.7D-01, -3.6D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.512526 7 C s 15 -11.481009 1 C px
45 -9.435031 2 C py 316 -8.296693 14 N px
160 7.971428 6 C px 101 -7.820805 4 C s
43 7.110618 2 C s 73 6.945952 3 C px
17 6.398285 1 C pz 16 -6.376376 1 C py
Vector 134 Occ=0.000000D+00 E= 4.571451D-01
MO Center= -2.1D-01, 4.7D-01, -6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.068664 7 C s 101 -26.220722 4 C s
16 -24.725118 1 C py 74 -19.331919 3 C py
44 -18.715795 2 C px 43 15.471503 2 C s
14 -14.040904 1 C s 72 -11.584394 3 C s
45 -11.394143 2 C py 73 10.171293 3 C px
Vector 135 Occ=0.000000D+00 E= 4.583113D-01
MO Center= 5.7D-02, 9.9D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.702602 7 C s 15 -13.652954 1 C px
16 -10.118777 1 C py 101 -8.768244 4 C s
102 8.395238 4 C px 317 8.182840 14 N py
72 -8.051088 3 C s 189 7.019303 7 C px
160 6.341092 6 C px 132 6.263188 5 C py
Vector 136 Occ=0.000000D+00 E= 4.630699D-01
MO Center= -3.1D-01, -9.6D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.817359 4 C pz 162 6.691130 6 C pz
188 6.572110 7 C s 75 -6.528494 3 C pz
15 -6.381368 1 C px 133 -5.783595 5 C pz
16 -5.171011 1 C py 160 4.895602 6 C px
44 4.462042 2 C px 431 -4.290908 18 O s
Vector 137 Occ=0.000000D+00 E= 4.666291D-01
MO Center= -3.3D-01, 2.9D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.932793 7 C s 45 -18.514273 2 C py
101 -9.698801 4 C s 103 -8.974330 4 C py
14 -7.510647 1 C s 317 7.161367 14 N py
161 -6.670399 6 C py 190 -6.394366 7 C py
131 6.230753 5 C px 102 6.092897 4 C px
Vector 138 Occ=0.000000D+00 E= 4.695921D-01
MO Center= 5.1D-01, 4.3D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.572953 1 C py 188 -8.491065 7 C s
74 7.961018 3 C py 46 7.264379 2 C pz
17 -7.049482 1 C pz 75 -6.038978 3 C pz
101 5.846454 4 C s 162 5.692075 6 C pz
191 5.652258 7 C pz 43 -5.430248 2 C s
Vector 139 Occ=0.000000D+00 E= 4.749094D-01
MO Center= -3.7D-02, -3.6D-01, -5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.535332 5 C py 103 -13.029868 4 C py
161 -12.080352 6 C py 45 -7.724062 2 C py
257 7.596460 12 N s 74 7.406846 3 C py
286 7.255904 13 N s 160 -7.184071 6 C px
317 6.586740 14 N py 131 6.312173 5 C px
Vector 140 Occ=0.000000D+00 E= 4.816905D-01
MO Center= 2.2D-02, -9.0D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.897273 4 C py 132 8.019006 5 C py
288 7.984289 13 N py 315 -7.596636 14 N s
74 6.305921 3 C py 489 5.626958 20 O s
44 -5.128454 2 C px 402 5.028320 17 O s
317 4.798825 14 N py 161 -4.733300 6 C py
Vector 141 Occ=0.000000D+00 E= 4.874868D-01
MO Center= -1.2D-01, 7.5D-01, 1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 12.506423 6 C py 317 -12.274686 14 N py
132 -11.252945 5 C py 257 9.100330 12 N s
103 7.584024 4 C py 460 5.528170 19 O s
15 5.444465 1 C px 489 -4.512133 20 O s
258 -4.275970 12 N px 39 4.247430 2 C s
Vector 142 Occ=0.000000D+00 E= 4.930348D-01
MO Center= 1.8D-01, -9.9D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.444807 4 C py 288 -9.850841 13 N py
431 -8.995555 18 O s 188 8.049470 7 C s
132 -7.945588 5 C py 74 -7.845952 3 C py
131 -7.804400 5 C px 287 -7.627813 13 N px
97 7.406877 4 C s 160 7.373742 6 C px
Vector 143 Occ=0.000000D+00 E= 4.944996D-01
MO Center= -5.3D-01, 1.8D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.784789 7 C s 15 -10.141661 1 C px
160 7.116496 6 C px 101 -6.972087 4 C s
316 -6.586183 14 N px 402 6.559537 17 O s
489 6.256708 20 O s 43 5.772565 2 C s
73 5.728637 3 C px 315 -5.649431 14 N s
Vector 144 Occ=0.000000D+00 E= 5.031514D-01
MO Center= -3.1D-01, -2.1D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -17.225365 2 C px 74 -15.077304 3 C py
15 11.201128 1 C px 287 10.630536 13 N px
103 8.841852 4 C py 45 8.594387 2 C py
102 -8.158389 4 C px 73 8.046119 3 C px
160 -7.700802 6 C px 402 -7.372071 17 O s
center of mass
--------------
x = 0.04961284 y = -0.04633342 z = 0.00880942
moments of inertia (a.u.)
------------------
3766.325878968680 -142.593868179308 -581.864505593242
-142.593868179308 3606.562020606026 298.785431260460
-581.864505593242 298.785431260460 6564.614056773421
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.394135 -2.808374 -2.808374 5.222613
1 0 1 0 1.018929 0.278945 0.278945 0.461039
1 0 0 1 -0.166059 0.261606 0.261606 -0.689271
2 2 0 0 -105.002207 -865.768555 -865.768555 1626.534902
2 1 1 0 -0.849228 -39.258053 -39.258053 77.666879
2 1 0 1 -4.129111 -152.271582 -152.271582 300.414053
2 0 2 0 -101.881041 -922.774018 -922.774018 1743.666995
2 0 1 1 1.017570 76.750129 76.750129 -152.482688
2 0 0 2 -75.071367 -144.612473 -144.612473 214.153579
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.367008 2.575713 -0.099231 -0.000835 0.000822 -0.003243
2 C -1.894621 1.282761 -0.325398 0.000677 0.000604 0.005854
3 C -2.126504 -1.516246 -0.719958 0.001510 0.000221 -0.004955
4 C 0.072205 -2.752627 0.496724 -0.000370 0.002682 0.004283
5 C 2.312066 -1.561385 0.783565 0.001017 -0.000903 -0.001241
6 C 2.552922 1.051206 0.318151 0.003044 0.000076 -0.001791
7 C 0.541599 5.390071 -0.360619 -0.000436 0.000112 0.001697
8 H 2.213220 5.883546 -1.444017 0.000205 -0.000087 0.000252
9 H 0.769000 6.276739 1.487222 -0.000164 0.000054 -0.000182
10 H -1.141631 6.170603 -1.224825 0.001038 0.000114 0.000322
11 H 3.923128 -2.593903 1.487418 -0.000441 0.000068 0.000717
12 N -4.236901 2.548706 -0.663235 -0.000160 0.000475 -0.001332
13 N -0.155771 -5.356384 1.173265 0.000469 0.000875 -0.001046
14 N 5.037864 2.030102 0.566034 0.000446 -0.000107 0.000116
15 O -5.897939 1.425343 -1.877890 -0.001794 0.000112 -0.000366
16 O -4.606514 4.633174 0.276626 0.000545 -0.003354 -0.000898
17 O 1.675511 -6.472067 2.059147 -0.001955 -0.001387 -0.000079
18 O -2.213782 -6.375926 0.857208 0.001053 -0.000996 0.000341
19 O 5.394887 4.329419 0.705513 -0.000197 0.001533 -0.000390
20 O 6.791151 0.501662 0.652975 -0.002471 -0.000803 -0.000185
21 O -2.215170 -2.198684 -3.327548 -0.004274 -0.000887 0.003820
22 H -3.567491 -1.204615 -4.025446 0.002674 0.001676 -0.001296
23 H -3.863160 -2.188624 0.170283 0.000419 -0.000900 -0.000398
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1241.43 |
----------------------------------------
| WALL | 0.29 | 1244.08 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -960.25964458 -8.4D-04 0.00347 0.00077 0.04026 0.15850 92896.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38376 0.00081
2 Stretch 1 6 1.42746 0.00047
3 Stretch 1 7 1.49855 0.00004
4 Stretch 2 3 1.50084 -0.00099
5 Stretch 2 12 1.42023 0.00025
6 Stretch 3 4 1.48201 0.00014
7 Stretch 3 21 1.42712 -0.00259
8 Stretch 3 23 1.09229 -0.00023
9 Stretch 4 5 1.35104 0.00029
10 Stretch 4 13 1.42870 0.00129
11 Stretch 5 6 1.41006 0.00093
12 Stretch 5 11 1.07893 -0.00014
13 Stretch 6 14 1.41940 -0.00187
14 Stretch 7 8 1.08599 0.00001
15 Stretch 7 9 1.09124 -0.00016
16 Stretch 7 10 1.08311 -0.00094
17 Stretch 12 15 1.24062 0.00141
18 Stretch 12 16 1.22570 -0.00347
19 Stretch 13 17 1.22777 -0.00090
20 Stretch 13 18 1.22682 -0.00055
21 Stretch 14 19 1.23354 0.00146
22 Stretch 14 20 1.23171 -0.00134
23 Stretch 21 22 0.96188 -0.00058
24 Bend 1 2 3 124.80019 0.00058
25 Bend 1 2 12 122.17309 0.00136
26 Bend 1 6 5 120.52373 -0.00031
27 Bend 1 6 14 123.97112 0.00018
28 Bend 1 7 8 109.75025 -0.00018
29 Bend 1 7 9 110.57335 0.00002
30 Bend 1 7 10 111.54667 0.00044
31 Bend 2 1 6 115.77276 -0.00051
32 Bend 2 1 7 122.46164 0.00127
33 Bend 2 3 4 108.12318 0.00022
34 Bend 2 3 21 112.76371 -0.00001
35 Bend 2 3 23 109.28484 -0.00020
36 Bend 2 12 15 117.22813 0.00102
37 Bend 2 12 16 120.84254 -0.00063
38 Bend 3 2 12 112.12593 -0.00200
39 Bend 3 4 5 122.11305 0.00003
40 Bend 3 4 13 117.92588 -0.00100
41 Bend 3 21 22 104.91041 0.00089
42 Bend 4 3 21 109.52113 0.00042
43 Bend 4 3 23 109.22991 -0.00024
44 Bend 4 5 6 121.14132 -0.00030
45 Bend 4 5 11 119.71752 0.00003
46 Bend 4 13 17 119.52343 0.00125
47 Bend 4 13 18 117.70454 0.00021
48 Bend 5 4 13 119.72947 0.00093
49 Bend 5 6 14 115.17726 0.00011
50 Bend 6 1 7 121.73448 -0.00075
51 Bend 6 5 11 119.03856 0.00026
52 Bend 6 14 19 120.49101 0.00053
53 Bend 6 14 20 117.49345 -0.00164
54 Bend 8 7 9 106.25067 -0.00004
55 Bend 8 7 10 110.80967 -0.00008
56 Bend 9 7 10 107.76214 -0.00018
57 Bend 15 12 16 121.89649 -0.00040
58 Bend 17 13 18 122.76808 -0.00147
59 Bend 19 14 20 122.01341 0.00111
60 Bend 21 3 23 107.87397 -0.00020
61 Torsion 1 2 3 4 30.00320 0.00060
62 Torsion 1 2 3 21 -91.23764 -0.00007
63 Torsion 1 2 3 23 148.79804 0.00033
64 Torsion 1 2 12 15 149.85849 -0.00004
65 Torsion 1 2 12 16 -32.18742 -0.00044
66 Torsion 1 6 5 4 9.45184 0.00021
67 Torsion 1 6 5 11 -166.85449 0.00030
68 Torsion 1 6 14 19 8.03593 -0.00034
69 Torsion 1 6 14 20 -172.48395 -0.00014
70 Torsion 2 1 6 5 -7.71964 -0.00040
71 Torsion 2 1 6 14 179.17902 -0.00019
72 Torsion 2 1 7 8 -138.67414 -0.00030
73 Torsion 2 1 7 9 104.43132 -0.00015
74 Torsion 2 1 7 10 -15.47178 -0.00023
75 Torsion 2 3 4 5 -27.62915 -0.00061
76 Torsion 2 3 4 13 157.91916 -0.00020
77 Torsion 2 3 21 22 -53.89769 0.00132
78 Torsion 3 2 1 6 -13.80028 -0.00007
79 Torsion 3 2 1 7 164.20187 0.00016
80 Torsion 3 2 12 15 -19.75894 0.00031
81 Torsion 3 2 12 16 158.19515 -0.00010
82 Torsion 3 4 5 6 10.55354 0.00017
83 Torsion 3 4 5 11 -173.16489 0.00009
84 Torsion 3 4 13 17 176.09997 -0.00017
85 Torsion 3 4 13 18 -4.60257 -0.00009
86 Torsion 4 3 2 12 -160.70293 0.00033
87 Torsion 4 3 21 22 -174.34049 0.00076
88 Torsion 4 5 6 14 -176.86749 0.00003
89 Torsion 5 4 3 21 95.60058 -0.00022
90 Torsion 5 4 3 23 -146.45887 -0.00036
91 Torsion 5 4 13 17 1.51129 0.00028
92 Torsion 5 4 13 18 -179.19125 0.00036
93 Torsion 5 6 1 7 174.26237 -0.00067
94 Torsion 5 6 14 19 -165.39909 -0.00012
95 Torsion 5 6 14 20 14.08103 0.00007
96 Torsion 6 1 2 12 177.93037 0.00058
97 Torsion 6 1 7 8 39.21043 -0.00005
98 Torsion 6 1 7 9 -77.68412 0.00010
99 Torsion 6 1 7 10 162.41279 0.00002
100 Torsion 6 5 4 13 -175.09205 -0.00035
101 Torsion 7 1 2 12 -4.06749 0.00081
102 Torsion 7 1 6 14 1.16103 -0.00047
103 Torsion 11 5 4 13 1.18952 -0.00044
104 Torsion 11 5 6 14 6.82619 0.00012
105 Torsion 12 2 3 21 78.05622 -0.00034
106 Torsion 12 2 3 23 -41.90810 0.00006
107 Torsion 13 4 3 21 -78.85111 0.00019
108 Torsion 13 4 3 23 39.08944 0.00005
109 Torsion 22 21 3 23 66.87599 0.00093
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.42194E-07
Largest S eigenvalue : 5.92004E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.42D-07 1.02D-06 1.23D-06 1.47D-06 3.50D-06 5.92D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 92138.2
Time prior to 1st pass: 92138.2
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685059
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2584991665 -2.23D+03 5.03D-04 1.11D-02 92501.2
d= 0,ls=0.0,diis 2 -960.2600783208 -1.58D-03 6.05D-05 2.23D-04 92862.5
d= 0,ls=0.0,diis 3 -960.2600558193 2.25D-05 3.46D-05 5.56D-04 93225.5
d= 0,ls=0.0,diis 4 -960.2601087326 -5.29D-05 1.09D-05 4.15D-05 93588.4
d= 0,ls=0.0,diis 5 -960.2601116627 -2.93D-06 5.23D-06 1.19D-05 93950.9
d= 0,ls=0.0,diis 6 -960.2601128456 -1.18D-06 1.63D-06 5.13D-07 94314.2
d= 0,ls=0.0,diis 7 -960.2601128894 -4.37D-08 7.38D-07 1.66D-07 94677.1
Total DFT energy = -960.260112889361
One electron energy = -3860.421155671833
Coulomb energy = 1747.292165861926
Exchange-Corr. energy = -120.218077018441
Nuclear repulsion energy = 1273.086953938987
Numeric. integr. density = 125.999959808034
Total iterative time = 2538.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011735D+01
MO Center= 2.9D-01, 2.8D+00, -2.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565129 7 C s 176 0.454886 7 C s
Vector 18 Occ=2.000000D+00 E=-1.147906D+00
MO Center= -2.5D+00, 1.5D+00, -3.7D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.390737 12 N s 365 -0.270271 16 O s
336 -0.256855 15 O s 369 -0.152532 16 O s
Vector 19 Occ=2.000000D+00 E=-1.142080D+00
MO Center= -1.2D-01, -3.1D+00, 6.9D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.393288 13 N s 423 0.266969 18 O s
394 0.259151 17 O s 427 0.150829 18 O s
Vector 20 Occ=2.000000D+00 E=-1.137901D+00
MO Center= 2.9D+00, 1.2D+00, 3.4D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391652 14 N s 452 0.262345 19 O s
481 0.262215 20 O s 456 0.151515 19 O s
Vector 21 Occ=2.000000D+00 E=-9.677763D-01
MO Center= -2.4D+00, 1.3D+00, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.341166 16 O s 336 0.338639 15 O s
369 -0.236882 16 O s 340 0.236023 15 O s
251 -0.157313 12 N py
Vector 22 Occ=2.000000D+00 E=-9.607103D-01
MO Center= -1.6D-01, -3.1D+00, 6.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.353303 17 O s 423 0.345670 18 O s
398 -0.254084 17 O s 427 0.247030 18 O s
279 -0.198006 13 N px
Vector 23 Occ=2.000000D+00 E=-9.552247D-01
MO Center= 3.0D+00, 1.2D+00, 3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.357206 19 O s 481 -0.353433 20 O s
456 0.259514 19 O s 485 -0.252532 20 O s
309 0.196540 14 N py
Vector 24 Occ=2.000000D+00 E=-9.430123D-01
MO Center= -1.3D+00, -8.7D-01, -1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.472315 21 O s 514 -0.311142 21 O s
64 -0.165223 3 C s 506 0.160121 21 O s
Vector 25 Occ=2.000000D+00 E=-8.110615D-01
MO Center= 2.9D-01, 2.2D-01, 1.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.235538 6 C s 6 -0.216441 1 C s
35 -0.196393 2 C s 122 -0.183905 5 C s
93 -0.176767 4 C s
Vector 26 Occ=2.000000D+00 E=-7.503923D-01
MO Center= -3.7D-01, -3.2D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.256912 4 C s 35 0.211845 2 C s
122 -0.169155 5 C s 6 0.164324 1 C s
Vector 27 Occ=2.000000D+00 E=-7.377208D-01
MO Center= 5.0D-01, 1.9D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.252476 6 C s 35 0.169343 2 C s
93 0.162823 4 C s
Vector 28 Occ=2.000000D+00 E=-6.704859D-01
MO Center= 1.2D-01, 1.6D+00, -8.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.294700 7 C s 6 -0.220659 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325786D-01
MO Center= 3.5D-01, -5.0D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.206464 13 N s 307 0.168537 14 N s
122 -0.162116 5 C s
Vector 30 Occ=2.000000D+00 E=-6.095813D-01
MO Center= -2.2D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.316622 3 C s 122 -0.270389 5 C s
Vector 31 Occ=2.000000D+00 E=-5.748557D-01
MO Center= 8.3D-02, 8.8D-01, -3.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.275997 7 C s 6 -0.219217 1 C s
278 -0.152084 13 N s
Vector 32 Occ=2.000000D+00 E=-5.007167D-01
MO Center= -7.3D-01, 1.1D+00, -2.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.232786 12 N s 340 -0.210460 15 O s
336 -0.194124 15 O s 369 -0.185854 16 O s
365 -0.181606 16 O s 307 -0.166846 14 N s
35 -0.159898 2 C s
Vector 33 Occ=2.000000D+00 E=-4.909120D-01
MO Center= 3.5D-01, -3.3D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.180492 14 N s 456 0.178952 19 O s
278 0.172763 13 N s 452 0.168315 19 O s
93 -0.159151 4 C s
Vector 34 Occ=2.000000D+00 E=-4.670393D-01
MO Center= 2.0D-01, -1.7D+00, 4.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.194753 17 O s 427 -0.194690 18 O s
394 -0.185741 17 O s 423 -0.182111 18 O s
278 0.181289 13 N s 280 -0.169097 13 N py
188 -0.161316 7 C s 424 0.151156 18 O px
Vector 35 Occ=2.000000D+00 E=-4.540726D-01
MO Center= -6.7D-01, 5.1D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.166063 7 C s 252 0.153068 12 N pz
Vector 36 Occ=2.000000D+00 E=-4.400485D-01
MO Center= 1.2D+00, 4.5D-02, 3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.281018 7 C s 310 0.220662 14 N pz
16 0.201702 1 C py
Vector 37 Occ=2.000000D+00 E=-4.360996D-01
MO Center= -8.2D-01, -7.5D-01, 6.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.207591 13 N pz 252 0.189013 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.292239D-01
MO Center= -2.7D-01, 8.3D-01, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.186704 14 N pz 340 0.163628 15 O s
252 0.157027 12 N pz 369 -0.155467 16 O s
Vector 39 Occ=2.000000D+00 E=-4.243234D-01
MO Center= -2.8D-04, -1.5D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.150441 12 N px
Vector 40 Occ=2.000000D+00 E=-4.236638D-01
MO Center= 9.0D-01, 5.8D-02, 1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.227640 7 C s 485 0.182508 20 O s
481 0.157890 20 O s
Vector 41 Occ=2.000000D+00 E=-4.147001D-01
MO Center= 6.7D-02, -9.1D-01, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.176994 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.083315D-01
MO Center= -1.2D+00, -4.3D-01, -2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.176001 3 C s 251 -0.164832 12 N py
Vector 43 Occ=2.000000D+00 E=-4.062250D-01
MO Center= 1.0D+00, -6.6D-01, 3.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.155331 14 N py 456 0.152062 19 O s
427 0.151885 18 O s
Vector 44 Occ=2.000000D+00 E=-3.828229D-01
MO Center= 7.0D-01, 5.0D-01, 8.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.143182 7 C py 6 0.135957 1 C s
124 -0.132796 5 C py
Vector 45 Occ=2.000000D+00 E=-3.736584D-01
MO Center= -5.1D-01, -1.1D-01, -2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.142374 3 C py 67 0.130288 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.317731D-01
MO Center= 3.2D-01, 2.4D+00, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.249035 7 C pz 215 0.210838 9 H s
179 0.170534 7 C pz 187 0.163992 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.209746D-01
MO Center= 2.0D-03, 2.3D-01, -3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.157518 7 C px 123 -0.151757 5 C px
Vector 48 Occ=2.000000D+00 E=-3.075004D-01
MO Center= -8.9D-03, 1.0D+00, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.202005 1 C py 188 -0.179402 7 C s
182 0.173346 7 C py
Vector 49 Occ=2.000000D+00 E=-2.947427D-01
MO Center= 1.6D-01, 1.3D+00, -3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.176762 7 C px 225 0.168656 10 H s
Vector 50 Occ=2.000000D+00 E=-2.682815D-01
MO Center= -5.9D-01, -3.1D-01, -5.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.166991 21 O s
Vector 51 Occ=2.000000D+00 E=-2.493080D-01
MO Center= 4.4D-01, 1.0D-01, -2.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.183360 6 C pz 125 0.180665 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.217017D-01
MO Center= -7.7D-01, 5.3D-01, -8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.204494 16 O px 370 -0.188617 16 O px
337 -0.159274 15 O px 453 0.150105 19 O px
Vector 53 Occ=2.000000D+00 E=-2.149524D-01
MO Center= -2.2D+00, 1.0D+00, -3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.248399 16 O pz 339 0.238567 15 O pz
372 -0.230033 16 O pz 44 0.226596 2 C px
343 0.222139 15 O pz 257 0.205377 12 N s
364 -0.167272 16 O pz 335 0.160215 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.090735D-01
MO Center= -8.8D-01, -9.8D-01, -5.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.188727 18 O py 396 -0.177135 17 O py
429 -0.171920 18 O py 337 0.168762 15 O px
341 0.163918 15 O px 257 -0.160030 12 N s
400 -0.159931 17 O py
Vector 55 Occ=2.000000D+00 E=-2.077048D-01
MO Center= -1.6D-01, -3.1D+00, 6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.278280 7 C s 426 0.277447 18 O pz
397 -0.277192 17 O pz 430 0.253363 18 O pz
401 -0.253223 17 O pz 422 0.186375 18 O pz
393 -0.186221 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.059883D-01
MO Center= 2.3D+00, 4.5D-01, 3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.263561 14 N s 484 0.224208 20 O pz
488 0.204708 20 O pz 188 -0.189317 7 C s
160 -0.181068 6 C px 455 -0.177864 19 O pz
459 -0.164635 19 O pz 453 0.158054 19 O px
480 0.150979 20 O pz
Vector 57 Occ=2.000000D+00 E=-2.033645D-01
MO Center= 2.4D+00, 8.6D-01, 2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.243734 7 C s 455 -0.238426 19 O pz
484 0.223619 20 O pz 459 -0.219551 19 O pz
488 0.204470 20 O pz 482 -0.166975 20 O px
451 -0.160649 19 O pz
Vector 58 Occ=2.000000D+00 E=-1.968440D-01
MO Center= -2.0D+00, 1.1D+00, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.298021 16 O px 370 -0.287670 16 O px
338 -0.218448 15 O py 362 -0.201855 16 O px
342 -0.196877 15 O py
Vector 59 Occ=2.000000D+00 E=-1.906778D-01
MO Center= -5.3D-01, -1.6D+00, -2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.192990 21 O py 516 -0.187341 21 O py
511 -0.159422 21 O px 426 0.154319 18 O pz
395 0.151683 17 O px
Vector 60 Occ=2.000000D+00 E=-1.826444D-01
MO Center= -5.0D-02, -1.7D+00, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.187311 18 O py 425 0.185630 18 O py
396 -0.181882 17 O py 400 -0.181561 17 O py
287 0.177902 13 N px 395 -0.166435 17 O px
431 0.150543 18 O s
Vector 61 Occ=2.000000D+00 E=-1.798774D-01
MO Center= 2.2D+00, 8.2D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.274971 19 O px 457 -0.269900 19 O px
483 0.246134 20 O py 487 0.217838 20 O py
449 -0.186362 19 O px 317 -0.182516 14 N py
460 0.181997 19 O s 479 0.169066 20 O py
188 -0.158102 7 C s
Vector 62 Occ=2.000000D+00 E=-1.738353D-01
MO Center= -3.7D-01, -5.0D-02, -2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.237003 7 C s 38 0.182751 2 C pz
9 0.176503 1 C pz 45 -0.159732 2 C py
516 0.156563 21 O py 512 0.152010 21 O py
96 -0.151469 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.106177D-01
MO Center= 2.2D-01, 3.3D-02, 5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.222797 6 C pz 158 0.221385 6 C pz
38 -0.192865 2 C pz 42 -0.182123 2 C pz
96 -0.168038 4 C pz 100 -0.161192 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.857454D-02
MO Center= -9.0D-01, 1.7D-01, 2.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.216751 1 C pz 256 0.215215 12 N pz
227 0.193498 10 H s 252 0.190434 12 N pz
9 -0.189081 1 C pz 17 -0.177014 1 C pz
129 0.164998 5 C pz 372 -0.162671 16 O pz
343 -0.153423 15 O pz 285 -0.152609 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.136902D-02
MO Center= 1.2D+00, -1.8D-01, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.857820 7 C s 16 -0.522349 1 C py
74 -0.418427 3 C py 101 -0.410829 4 C s
45 -0.316756 2 C py 547 -0.298676 23 H s
43 0.291727 2 C s 314 0.279539 14 N pz
310 0.244844 14 N pz 14 -0.241211 1 C s
Vector 66 Occ=0.000000D+00 E= 8.119791D-02
MO Center= 8.2D-03, 1.5D-02, -2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.722626 3 C pz 227 -0.636638 10 H s
74 0.610493 3 C py 537 -0.588991 22 H s
547 0.490994 23 H s 104 0.474049 4 C pz
188 -0.450290 7 C s 16 0.436709 1 C py
15 0.422004 1 C px 101 0.407118 4 C s
Vector 67 Occ=0.000000D+00 E= 9.757841D-02
MO Center= -2.9D-03, 3.1D+00, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.426854 7 C s 45 -3.408365 2 C py
101 -3.185123 4 C s 43 2.918442 2 C s
74 -2.519482 3 C py 44 -2.088743 2 C px
217 -1.945556 9 H s 14 -1.825372 1 C s
16 -1.777595 1 C py 227 -1.772232 10 H s
Vector 68 Occ=0.000000D+00 E= 1.127961D-01
MO Center= -1.5D+00, 2.4D-01, -5.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.220402 7 C s 101 6.668858 4 C s
72 5.128368 3 C s 14 4.835652 1 C s
102 -4.001580 4 C px 73 -3.809425 3 C px
547 -3.763696 23 H s 16 3.718418 1 C py
45 3.614913 2 C py 130 3.132713 5 C s
Vector 69 Occ=0.000000D+00 E= 1.187461D-01
MO Center= 1.0D-01, 1.5D+00, 1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.737088 9 H s 188 -3.643431 7 C s
227 -3.249496 10 H s 237 2.547971 11 H s
191 -2.218647 7 C pz 74 2.097484 3 C py
75 -1.992974 3 C pz 101 1.979243 4 C s
207 -1.827492 8 H s 131 -1.630775 5 C px
Vector 70 Occ=0.000000D+00 E= 1.255414D-01
MO Center= 1.6D+00, -4.9D-03, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.682593 11 H s 131 4.025764 5 C px
188 -3.338487 7 C s 132 -2.935058 5 C py
207 -2.782403 8 H s 547 2.734130 23 H s
286 2.433513 13 N s 103 2.213938 4 C py
217 2.116986 9 H s 315 2.108719 14 N s
Vector 71 Occ=0.000000D+00 E= 1.353096D-01
MO Center= -1.5D+00, 3.8D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.174978 7 C s 547 -4.098260 23 H s
227 -3.781064 10 H s 74 -3.528103 3 C py
75 3.467726 3 C pz 16 -3.383919 1 C py
217 2.546177 9 H s 537 2.421631 22 H s
43 2.162011 2 C s 101 -1.987978 4 C s
Vector 72 Occ=0.000000D+00 E= 1.408453D-01
MO Center= 2.3D-01, 1.9D+00, -7.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.617243 10 H s 207 -4.452246 8 H s
237 4.232532 11 H s 547 -3.861736 23 H s
189 3.268115 7 C px 73 -3.093359 3 C px
131 -2.948052 5 C px 132 2.371018 5 C py
103 -1.711024 4 C py 16 1.671977 1 C py
Vector 73 Occ=0.000000D+00 E= 1.457103D-01
MO Center= -2.3D-01, 5.5D-01, 5.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.716521 9 H s 227 -2.454801 10 H s
191 -2.360661 7 C pz 207 -2.341471 8 H s
188 -1.904275 7 C s 17 1.694295 1 C pz
75 1.677366 3 C pz 537 1.482288 22 H s
45 1.412114 2 C py 44 1.301132 2 C px
Vector 74 Occ=0.000000D+00 E= 1.530988D-01
MO Center= -6.7D-02, 1.2D+00, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.213667 7 C s 257 7.882262 12 N s
44 7.173483 2 C px 43 -5.108902 2 C s
315 4.742965 14 N s 190 3.034726 7 C py
45 2.988160 2 C py 16 2.970358 1 C py
159 -2.926327 6 C s 101 2.808093 4 C s
Vector 75 Occ=0.000000D+00 E= 1.670175D-01
MO Center= 1.5D-01, -1.5D+00, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -8.991322 13 N s 103 -8.872608 4 C py
161 -3.941417 6 C py 160 -3.113819 6 C px
45 -2.611541 2 C py 72 2.360545 3 C s
132 2.350972 5 C py 237 -2.272052 11 H s
97 2.181738 4 C s 104 2.154692 4 C pz
Vector 76 Occ=0.000000D+00 E= 1.775846D-01
MO Center= 5.5D-01, 5.4D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.406776 7 C s 44 -5.959845 2 C px
160 -5.453050 6 C px 315 5.188429 14 N s
101 -5.015177 4 C s 257 -4.853019 12 N s
16 -4.143166 1 C py 75 3.508018 3 C pz
74 -3.266332 3 C py 14 -3.025613 1 C s
Vector 77 Occ=0.000000D+00 E= 1.800260D-01
MO Center= 2.0D-01, -9.3D-02, -2.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.332939 7 C s 45 10.363364 2 C py
16 10.180822 1 C py 160 -9.582247 6 C px
101 9.206757 4 C s 15 8.410694 1 C px
257 -8.114194 12 N s 102 -7.620240 4 C px
14 7.458361 1 C s 44 -6.761250 2 C px
Vector 78 Occ=0.000000D+00 E= 1.884568D-01
MO Center= -1.5D-01, 7.5D-01, 7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.754078 7 C s 44 -7.466213 2 C px
16 -7.358537 1 C py 101 -6.825552 4 C s
160 -4.604318 6 C px 74 -4.418532 3 C py
14 -4.179824 1 C s 45 -3.864686 2 C py
315 3.794167 14 N s 43 3.688683 2 C s
Vector 79 Occ=0.000000D+00 E= 1.932270D-01
MO Center= 2.3D-01, 5.1D-01, -3.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.497768 7 C s 101 12.084824 4 C s
16 9.886142 1 C py 14 9.872726 1 C s
45 9.439331 2 C py 190 7.510706 7 C py
286 -6.871790 13 N s 72 6.302180 3 C s
46 6.179878 2 C pz 74 6.097866 3 C py
Vector 80 Occ=0.000000D+00 E= 1.980826D-01
MO Center= 3.1D-01, 1.1D+00, -2.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -4.433131 4 C py 460 -3.655650 19 O s
286 -3.232642 13 N s 227 3.008051 10 H s
547 -2.992627 23 H s 315 2.991404 14 N s
191 2.892373 7 C pz 161 -2.813179 6 C py
317 2.506707 14 N py 237 -2.448375 11 H s
Vector 81 Occ=0.000000D+00 E= 2.079765D-01
MO Center= -6.3D-01, 1.2D+00, -8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.379735 7 C s 101 7.368039 4 C s
14 6.345300 1 C s 72 6.322424 3 C s
73 -5.636184 3 C px 207 -5.145859 8 H s
190 4.787794 7 C py 74 4.753047 3 C py
130 4.355053 5 C s 46 -3.503131 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.163193D-01
MO Center= 8.8D-02, 4.3D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.477937 7 C s 101 -10.951727 4 C s
74 -10.806482 3 C py 16 -8.739319 1 C py
14 -7.341972 1 C s 45 -7.328564 2 C py
43 6.705626 2 C s 72 -5.870513 3 C s
102 4.946454 4 C px 190 -4.833308 7 C py
Vector 83 Occ=0.000000D+00 E= 2.174659D-01
MO Center= -1.5D+00, -1.0D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.329434 3 C px 547 7.647491 23 H s
188 7.225298 7 C s 101 -5.525737 4 C s
15 -4.311529 1 C px 72 -4.177406 3 C s
14 -3.667925 1 C s 207 -3.643798 8 H s
189 3.607386 7 C px 257 -3.428892 12 N s
Vector 84 Occ=0.000000D+00 E= 2.210041D-01
MO Center= -1.9D-01, 6.2D-01, 5.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.783262 7 C s 102 -8.384031 4 C px
101 7.758377 4 C s 45 7.055718 2 C py
14 6.281185 1 C s 160 -6.249162 6 C px
315 6.096644 14 N s 72 6.046397 3 C s
257 -5.879495 12 N s 286 -5.422126 13 N s
Vector 85 Occ=0.000000D+00 E= 2.226032D-01
MO Center= -6.9D-02, 7.3D-01, -2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.230485 2 C px 257 9.949641 12 N s
188 -7.743326 7 C s 315 -7.160228 14 N s
160 6.244172 6 C px 74 5.975919 3 C py
344 -5.693749 15 O s 286 -5.171054 13 N s
227 4.197439 10 H s 489 4.122484 20 O s
Vector 86 Occ=0.000000D+00 E= 2.317539D-01
MO Center= 1.5D+00, -6.7D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.871143 7 C s 131 7.281298 5 C px
237 -7.113889 11 H s 103 6.057765 4 C py
133 4.993010 5 C pz 132 -4.884673 5 C py
286 4.461879 13 N s 73 4.188887 3 C px
45 4.076930 2 C py 101 3.762772 4 C s
Vector 87 Occ=0.000000D+00 E= 2.368810D-01
MO Center= 7.8D-01, 8.1D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.833863 7 C s 315 -8.857693 14 N s
101 8.606227 4 C s 227 -7.703771 10 H s
14 6.695984 1 C s 72 6.204667 3 C s
15 5.988365 1 C px 45 5.967533 2 C py
74 5.916887 3 C py 190 5.858775 7 C py
Vector 88 Occ=0.000000D+00 E= 2.391220D-01
MO Center= 3.9D-01, 5.2D-01, -3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.931088 7 C s 237 5.731518 11 H s
14 -5.079946 1 C s 131 -4.886690 5 C px
15 -4.610171 1 C px 191 4.467284 7 C pz
489 4.330461 20 O s 101 -3.886463 4 C s
227 3.775926 10 H s 104 3.458546 4 C pz
Vector 89 Occ=0.000000D+00 E= 2.442665D-01
MO Center= -8.2D-01, -6.4D-01, -7.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.610407 7 C s 101 8.918355 4 C s
257 7.721453 12 N s 45 7.517542 2 C py
16 6.736717 1 C py 75 -6.083940 3 C pz
344 -6.031294 15 O s 14 5.766800 1 C s
431 -5.278237 18 O s 44 5.066935 2 C px
Vector 90 Occ=0.000000D+00 E= 2.484036D-01
MO Center= -3.6D-01, -3.2D-01, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -11.124928 3 C py 75 10.219733 3 C pz
16 -8.126958 1 C py 188 8.002322 7 C s
315 -7.076331 14 N s 547 -6.895783 23 H s
15 -5.906165 1 C px 101 -5.270334 4 C s
518 4.746778 21 O s 43 4.740440 2 C s
Vector 91 Occ=0.000000D+00 E= 2.518343D-01
MO Center= -2.4D-01, 1.1D-01, 4.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.276639 7 C s 45 14.870859 2 C py
286 12.619141 13 N s 101 11.386339 4 C s
257 -9.658761 12 N s 103 8.912793 4 C py
14 7.503602 1 C s 16 6.470769 1 C py
74 6.429728 3 C py 104 -6.428578 4 C pz
Vector 92 Occ=0.000000D+00 E= 2.571593D-01
MO Center= -1.5D-01, 1.9D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.181501 7 C s 45 9.951128 2 C py
101 8.982567 4 C s 14 6.499888 1 C s
16 6.468516 1 C py 102 -6.088411 4 C px
315 -5.970977 14 N s 286 5.861750 13 N s
103 5.603338 4 C py 207 -5.339331 8 H s
Vector 93 Occ=0.000000D+00 E= 2.611169D-01
MO Center= 5.0D-01, 7.1D-01, -7.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.278003 1 C py 188 -16.334400 7 C s
74 10.949294 3 C py 101 10.528234 4 C s
43 -8.778559 2 C s 161 -8.011707 6 C py
286 -7.449393 13 N s 132 6.812815 5 C py
227 6.724726 10 H s 103 -6.598860 4 C py
Vector 94 Occ=0.000000D+00 E= 2.654528D-01
MO Center= 2.8D-01, 5.9D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.852184 14 N s 373 7.055317 16 O s
259 -5.574287 12 N py 344 -4.421476 15 O s
286 4.127072 13 N s 260 -4.055272 12 N pz
133 4.034868 5 C pz 46 3.873784 2 C pz
227 3.849972 10 H s 162 -3.657735 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.722977D-01
MO Center= 2.9D-01, 1.3D+00, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.260024 7 C s 74 -7.799238 3 C py
73 6.498990 3 C px 44 -6.304407 2 C px
257 -5.874951 12 N s 16 -5.806631 1 C py
101 -5.576485 4 C s 315 -5.503339 14 N s
43 5.328937 2 C s 373 5.012634 16 O s
Vector 96 Occ=0.000000D+00 E= 2.763496D-01
MO Center= 7.0D-01, 5.2D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.839134 7 C s 45 -8.224656 2 C py
489 -7.281385 20 O s 317 -6.722865 14 N py
131 6.221676 5 C px 402 -6.118946 17 O s
460 5.710272 19 O s 287 5.656627 13 N px
101 -5.559512 4 C s 237 -5.444538 11 H s
Vector 97 Occ=0.000000D+00 E= 2.822800D-01
MO Center= 1.9D-01, -1.1D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.930517 7 C s 45 9.112223 2 C py
315 8.832673 14 N s 160 -7.162090 6 C px
257 6.508170 12 N s 489 -6.195674 20 O s
103 5.535167 4 C py 402 -5.134270 17 O s
287 4.937312 13 N px 317 -4.500812 14 N py
Vector 98 Occ=0.000000D+00 E= 2.909420D-01
MO Center= -2.2D-01, 5.9D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.865403 7 C s 257 14.558155 12 N s
102 -11.370763 4 C px 16 11.015166 1 C py
101 9.893534 4 C s 15 9.463886 1 C px
43 -9.270400 2 C s 160 -9.016272 6 C px
315 8.706211 14 N s 14 7.592916 1 C s
Vector 99 Occ=0.000000D+00 E= 2.927638D-01
MO Center= 7.3D-01, 6.7D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -16.596343 14 N s 161 15.749590 6 C py
16 -11.675831 1 C py 43 9.604409 2 C s
460 8.919683 19 O s 132 -8.716709 5 C py
188 8.436287 7 C s 160 8.313041 6 C px
317 -8.054396 14 N py 74 -7.028596 3 C py
Vector 100 Occ=0.000000D+00 E= 2.995704D-01
MO Center= -3.9D-01, 7.6D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.917058 7 C s 101 11.870628 4 C s
16 11.706920 1 C py 45 11.067909 2 C py
14 10.231378 1 C s 102 -8.521065 4 C px
286 -8.268698 13 N s 44 7.964746 2 C px
17 7.935120 1 C pz 72 7.792180 3 C s
Vector 101 Occ=0.000000D+00 E= 2.996109D-01
MO Center= 1.5D-01, 1.6D-01, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.311201 13 N s 315 -9.134110 14 N s
16 -9.036641 1 C py 17 -7.215435 1 C pz
74 -7.131341 3 C py 104 7.060076 4 C pz
43 6.985727 2 C s 257 -6.883147 12 N s
161 6.651510 6 C py 133 -6.324127 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.036173D-01
MO Center= -1.2D-02, 2.4D-02, 3.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.369842 7 C s 286 11.582550 13 N s
44 -11.064239 2 C px 103 10.230404 4 C py
257 -9.585758 12 N s 46 -8.875434 2 C pz
17 8.494578 1 C pz 101 -8.379433 4 C s
16 -8.110531 1 C py 431 -7.301630 18 O s
Vector 103 Occ=0.000000D+00 E= 3.083361D-01
MO Center= 7.7D-01, -3.8D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -12.432023 14 N s 160 10.865724 6 C px
286 9.466224 13 N s 402 -9.072207 17 O s
15 -9.017557 1 C px 287 8.839102 13 N px
74 -8.242008 3 C py 489 8.008564 20 O s
103 7.643682 4 C py 317 6.133959 14 N py
Vector 104 Occ=0.000000D+00 E= 3.144038D-01
MO Center= -3.5D-01, 5.1D-01, -5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -24.686244 2 C px 257 -21.337308 12 N s
160 -20.898423 6 C px 315 19.505437 14 N s
188 11.664126 7 C s 74 -10.450880 3 C py
101 -8.780279 4 C s 373 8.689814 16 O s
15 8.325047 1 C px 73 6.718562 3 C px
Vector 105 Occ=0.000000D+00 E= 3.190367D-01
MO Center= 2.2D-01, 4.8D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.845855 7 C s 101 -20.876436 4 C s
14 -18.062619 1 C s 16 -17.948370 1 C py
286 16.130863 13 N s 45 -16.055225 2 C py
72 -14.034986 3 C s 74 -13.886353 3 C py
190 -11.034426 7 C py 102 10.114528 4 C px
Vector 106 Occ=0.000000D+00 E= 3.260329D-01
MO Center= -2.2D-01, -8.9D-02, 7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.996163 7 C s 45 16.397237 2 C py
103 14.469881 4 C py 101 13.316595 4 C s
286 12.727329 13 N s 16 12.538975 1 C py
315 -8.241486 14 N s 14 7.731637 1 C s
257 -7.310233 12 N s 15 6.775183 1 C px
Vector 107 Occ=0.000000D+00 E= 3.313409D-01
MO Center= -3.7D-01, 7.6D-02, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.756039 7 C s 45 -17.414992 2 C py
103 -15.645354 4 C py 101 -13.087279 4 C s
257 12.737443 12 N s 15 -10.929790 1 C px
161 -9.603982 6 C py 286 -9.377211 13 N s
132 8.176269 5 C py 14 -8.169190 1 C s
Vector 108 Occ=0.000000D+00 E= 3.340342D-01
MO Center= 4.3D-02, -6.6D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.909557 12 N s 44 6.631070 2 C px
160 6.540018 6 C px 132 -6.382971 5 C py
287 -6.334003 13 N px 315 -6.166801 14 N s
431 -5.096139 18 O s 161 5.006801 6 C py
402 4.547310 17 O s 46 4.192696 2 C pz
Vector 109 Occ=0.000000D+00 E= 3.373718D-01
MO Center= -2.6D-01, -6.4D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.590730 12 N s 315 7.097740 14 N s
103 -6.437650 4 C py 286 -5.804830 13 N s
160 -5.640542 6 C px 101 -4.985426 4 C s
16 -4.912257 1 C py 72 -4.111512 3 C s
288 3.429073 13 N py 130 -3.394373 5 C s
Vector 110 Occ=0.000000D+00 E= 3.404924D-01
MO Center= -2.3D-02, 5.0D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.146069 7 C s 257 8.967710 12 N s
315 8.794919 14 N s 43 -7.173212 2 C s
16 5.970853 1 C py 161 -5.088904 6 C py
160 -4.656811 6 C px 460 -4.473379 19 O s
44 4.320521 2 C px 17 -3.799527 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.497007D-01
MO Center= 3.4D-01, -3.1D-01, -1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.465259 7 C s 286 -12.018392 13 N s
44 -10.404571 2 C px 16 -10.230130 1 C py
45 -8.574429 2 C py 101 -8.495082 4 C s
103 -6.910896 4 C py 102 6.551983 4 C px
259 6.187993 12 N py 43 6.141126 2 C s
Vector 112 Occ=0.000000D+00 E= 3.519979D-01
MO Center= -1.7D-01, 1.0D-01, 9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.206494 7 C s 45 -13.277316 2 C py
15 -9.639167 1 C px 103 -8.979819 4 C py
101 -8.956622 4 C s 257 7.869259 12 N s
102 7.832528 4 C px 44 7.795809 2 C px
16 -7.487366 1 C py 14 -6.908052 1 C s
Vector 113 Occ=0.000000D+00 E= 3.580972D-01
MO Center= 3.5D-01, 6.4D-03, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -10.664575 2 C px 15 8.602276 1 C px
160 -7.836419 6 C px 286 -5.942469 13 N s
17 4.353262 1 C pz 188 4.120464 7 C s
189 -3.955607 7 C px 227 -3.786712 10 H s
162 -3.772054 6 C pz 104 3.599743 4 C pz
Vector 114 Occ=0.000000D+00 E= 3.659635D-01
MO Center= 5.5D-01, 7.1D-02, -8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -6.927544 6 C pz 17 6.591425 1 C pz
315 6.299409 14 N s 73 -5.388745 3 C px
46 -3.809336 2 C pz 74 3.314057 3 C py
68 3.278862 3 C s 259 3.188929 12 N py
16 -3.071136 1 C py 227 -2.844700 10 H s
Vector 115 Occ=0.000000D+00 E= 3.695734D-01
MO Center= -3.8D-01, -2.6D-01, -3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.765014 7 C s 16 -13.769823 1 C py
101 -13.386009 4 C s 14 -8.863548 1 C s
72 -8.712019 3 C s 74 -8.171079 3 C py
45 -8.041907 2 C py 102 7.796606 4 C px
15 -7.366164 1 C px 43 7.025104 2 C s
Vector 116 Occ=0.000000D+00 E= 3.734801D-01
MO Center= -1.2D-01, -1.5D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.859968 7 C s 45 -8.425703 2 C py
44 -7.144043 2 C px 101 -5.766161 4 C s
16 -5.419284 1 C py 102 5.060681 4 C px
286 -4.716957 13 N s 14 -4.533918 1 C s
317 -4.264462 14 N py 489 -4.178252 20 O s
Vector 117 Occ=0.000000D+00 E= 3.787109D-01
MO Center= 9.7D-01, -1.4D-01, -4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.382953 7 C s 45 12.469556 2 C py
101 10.207213 4 C s 14 9.371146 1 C s
315 -9.286252 14 N s 190 6.428877 7 C py
16 5.998627 1 C py 286 -5.439455 13 N s
130 5.125120 5 C s 15 4.802837 1 C px
Vector 118 Occ=0.000000D+00 E= 3.807784D-01
MO Center= -4.6D-01, -2.3D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.560806 7 C s 101 -23.261503 4 C s
16 -21.775353 1 C py 14 -16.376834 1 C s
72 -14.723407 3 C s 45 -14.256436 2 C py
74 -13.961736 3 C py 102 12.880230 4 C px
130 -9.957180 5 C s 43 9.796816 2 C s
Vector 119 Occ=0.000000D+00 E= 3.894845D-01
MO Center= 1.1D-02, -9.4D-02, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -10.970347 5 C py 188 -10.708999 7 C s
103 9.620312 4 C py 287 -7.337376 13 N px
315 7.268889 14 N s 44 7.069526 2 C px
101 6.536575 4 C s 74 6.498744 3 C py
16 6.464832 1 C py 46 6.105781 2 C pz
Vector 120 Occ=0.000000D+00 E= 3.924448D-01
MO Center= -7.2D-01, -1.0D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.900987 1 C px 74 10.347566 3 C py
160 -10.181527 6 C px 188 -8.297988 7 C s
16 7.961554 1 C py 161 -7.249399 6 C py
259 6.966754 12 N py 72 6.818017 3 C s
103 -6.700714 4 C py 131 6.473483 5 C px
Vector 121 Occ=0.000000D+00 E= 4.009809D-01
MO Center= -3.1D-01, -2.9D-01, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.549059 12 N s 188 -11.647171 7 C s
15 7.912441 1 C px 16 6.954577 1 C py
287 5.807126 13 N px 103 5.606906 4 C py
101 5.460307 4 C s 102 -5.460298 4 C px
43 -4.892456 2 C s 72 4.817287 3 C s
Vector 122 Occ=0.000000D+00 E= 4.084691D-01
MO Center= -1.6D-01, -2.0D-02, -8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -8.447765 2 C py 317 7.795710 14 N py
259 6.182852 12 N py 103 -6.012949 4 C py
132 5.490853 5 C py 260 5.256463 12 N pz
489 5.229736 20 O s 188 5.128645 7 C s
373 -5.084651 16 O s 460 -4.836313 19 O s
Vector 123 Occ=0.000000D+00 E= 4.087702D-01
MO Center= 3.3D-01, -1.5D-02, -6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.878800 7 C s 45 9.688569 2 C py
315 -8.657809 14 N s 14 6.496046 1 C s
73 -6.234841 3 C px 101 5.926411 4 C s
75 5.887226 3 C pz 547 -5.836943 23 H s
46 -5.787574 2 C pz 257 -5.778948 12 N s
Vector 124 Occ=0.000000D+00 E= 4.154475D-01
MO Center= -5.3D-01, 2.3D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.386149 12 N s 15 -8.767493 1 C px
160 6.205120 6 C px 188 -6.062435 7 C s
46 -5.820674 2 C pz 72 5.713603 3 C s
132 -5.404695 5 C py 103 5.224144 4 C py
45 5.149677 2 C py 101 5.095204 4 C s
Vector 125 Occ=0.000000D+00 E= 4.203553D-01
MO Center= 8.3D-01, -2.7D-01, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.637926 7 C s 45 -10.953612 2 C py
101 -9.264214 4 C s 15 -9.203570 1 C px
14 -8.823382 1 C s 16 -8.033792 1 C py
103 -7.583251 4 C py 131 -7.411711 5 C px
102 7.166354 4 C px 132 6.620819 5 C py
Vector 126 Occ=0.000000D+00 E= 4.223780D-01
MO Center= -2.0D-02, 3.1D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.016240 13 N px 102 -7.857892 4 C px
16 7.530374 1 C py 74 6.344866 3 C py
72 5.783905 3 C s 188 -5.734066 7 C s
431 5.544547 18 O s 14 5.055095 1 C s
257 -4.980878 12 N s 101 4.817651 4 C s
Vector 127 Occ=0.000000D+00 E= 4.303547D-01
MO Center= -4.2D-02, -1.2D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.282175 6 C px 287 -8.415747 13 N px
132 -7.566413 5 C py 257 -6.691970 12 N s
286 -6.615172 13 N s 259 6.492907 12 N py
161 6.208189 6 C py 131 -5.920132 5 C px
188 -5.569698 7 C s 46 -5.225187 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.320347D-01
MO Center= -6.6D-01, -6.5D-01, -7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.681177 7 C s 15 -6.689319 1 C px
45 6.275452 2 C py 104 -5.635054 4 C pz
44 5.322425 2 C px 317 4.842927 14 N py
289 4.614017 13 N pz 102 -4.604284 4 C px
75 4.585125 3 C pz 258 -4.334003 12 N px
Vector 129 Occ=0.000000D+00 E= 4.338967D-01
MO Center= -2.3D-01, -7.9D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.910671 7 C s 45 11.325739 2 C py
43 -6.686373 2 C s 103 6.647292 4 C py
101 5.674453 4 C s 315 5.597333 14 N s
184 -4.937637 7 C s 16 4.625544 1 C py
133 -4.498603 5 C pz 104 4.377741 4 C pz
Vector 130 Occ=0.000000D+00 E= 4.405594D-01
MO Center= 8.3D-01, 7.3D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.735340 7 C s 16 -20.888793 1 C py
101 -15.806337 4 C s 43 10.413484 2 C s
102 9.554550 4 C px 72 -9.249456 3 C s
14 -9.099515 1 C s 74 -8.686133 3 C py
45 -8.280705 2 C py 15 -7.153164 1 C px
Vector 131 Occ=0.000000D+00 E= 4.432181D-01
MO Center= 5.8D-02, 9.8D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -21.175791 1 C py 161 9.706774 6 C py
101 -8.379029 4 C s 257 -7.679949 12 N s
43 6.516480 2 C s 131 6.034082 5 C px
44 -5.715838 2 C px 216 5.655512 9 H s
73 5.488450 3 C px 217 4.922433 9 H s
Vector 132 Occ=0.000000D+00 E= 4.477273D-01
MO Center= -2.5D-01, -5.2D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.226096 5 C px 16 -9.929377 1 C py
74 -9.685484 3 C py 160 -9.130259 6 C px
257 -9.057027 12 N s 188 8.569472 7 C s
317 8.057845 14 N py 44 -7.250752 2 C px
101 -6.709057 4 C s 547 -6.475785 23 H s
Vector 133 Occ=0.000000D+00 E= 4.519254D-01
MO Center= 3.3D-01, -3.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.289154 7 C s 15 -10.285437 1 C px
45 -9.209703 2 C py 316 -7.945661 14 N px
160 7.854893 6 C px 73 7.479251 3 C px
101 -7.255344 4 C s 17 6.996520 1 C pz
43 6.934493 2 C s 16 -6.255634 1 C py
Vector 134 Occ=0.000000D+00 E= 4.563183D-01
MO Center= -2.3D-01, 4.2D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.645719 7 C s 16 -24.608109 1 C py
101 -24.569553 4 C s 74 -18.438336 3 C py
44 -17.718958 2 C px 43 14.581775 2 C s
14 -14.392423 1 C s 72 -11.963757 3 C s
45 -10.495492 2 C py 46 -9.182376 2 C pz
Vector 135 Occ=0.000000D+00 E= 4.578128D-01
MO Center= 4.3D-02, 1.0D+00, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.140081 7 C s 15 -13.693966 1 C px
16 -10.575161 1 C py 101 -8.738907 4 C s
317 8.643132 14 N py 102 8.266310 4 C px
72 -8.174718 3 C s 189 7.001783 7 C px
103 -6.665219 4 C py 14 -6.582336 1 C s
Vector 136 Occ=0.000000D+00 E= 4.627578D-01
MO Center= -1.9D-01, -8.5D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.512970 4 C pz 15 -7.082330 1 C px
75 -6.788555 3 C pz 162 6.571267 6 C pz
160 6.254428 6 C px 133 -5.816572 5 C pz
44 5.705793 2 C px 73 -4.315742 3 C px
16 -4.300810 1 C py 316 -4.241984 14 N px
Vector 137 Occ=0.000000D+00 E= 4.665238D-01
MO Center= -2.6D-01, 3.7D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.303949 7 C s 45 -19.255719 2 C py
101 -9.965006 4 C s 103 -9.446243 4 C py
14 -8.100316 1 C s 161 -7.038566 6 C py
131 7.013613 5 C px 317 6.873899 14 N py
190 -6.831759 7 C py 16 -6.379187 1 C py
Vector 138 Occ=0.000000D+00 E= 4.694732D-01
MO Center= 5.3D-01, 4.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.207546 1 C py 188 9.548251 7 C s
74 -8.106381 3 C py 46 -7.466046 2 C pz
17 7.120997 1 C pz 75 6.073926 3 C pz
101 -5.857873 4 C s 43 5.799871 2 C s
162 -5.643611 6 C pz 191 -5.599143 7 C pz
Vector 139 Occ=0.000000D+00 E= 4.756494D-01
MO Center= -5.2D-02, -4.8D-01, -6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -14.228311 5 C py 103 12.123638 4 C py
161 11.898694 6 C py 74 -7.924573 3 C py
257 -7.534573 12 N s 160 6.834790 6 C px
286 -6.827655 13 N s 45 6.618839 2 C py
317 -6.180536 14 N py 287 -5.975052 13 N px
Vector 140 Occ=0.000000D+00 E= 4.811606D-01
MO Center= -3.3D-02, -1.0D+00, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.450363 4 C py 132 -8.638030 5 C py
288 -8.462429 13 N py 315 7.275864 14 N s
74 -7.073539 3 C py 489 -5.658542 20 O s
161 5.386882 6 C py 317 -5.372250 14 N py
402 -4.528733 17 O s 259 -4.443531 12 N py
Vector 141 Occ=0.000000D+00 E= 4.879957D-01
MO Center= -1.7D-01, 7.8D-01, 2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.958403 6 C py 317 -11.886117 14 N py
132 -10.932498 5 C py 257 9.566277 12 N s
103 7.121619 4 C py 15 5.335816 1 C px
460 5.188906 19 O s 258 -4.709360 12 N px
489 -4.591764 20 O s 39 4.388313 2 C s
Vector 142 Occ=0.000000D+00 E= 4.928140D-01
MO Center= -2.5D-02, -2.2D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.442793 7 C s 103 -10.591810 4 C py
160 -9.407450 6 C px 287 8.139110 13 N px
74 8.073905 3 C py 102 -7.598497 4 C px
15 7.490188 1 C px 431 7.169295 18 O s
14 6.971155 1 C s 131 6.954739 5 C px
Vector 143 Occ=0.000000D+00 E= 4.936936D-01
MO Center= -3.6D-01, -4.4D-01, 5.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.852812 7 C s 288 -7.374903 13 N py
15 7.280053 1 C px 103 6.995991 4 C py
286 6.894231 13 N s 45 6.171809 2 C py
431 -6.018478 18 O s 489 -5.727891 20 O s
257 5.260135 12 N s 373 -4.996957 16 O s
Vector 144 Occ=0.000000D+00 E= 5.031022D-01
MO Center= -3.1D-01, -1.5D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 17.494501 2 C px 74 15.202212 3 C py
15 -10.971565 1 C px 287 -10.665491 13 N px
103 -8.670853 4 C py 73 -8.185599 3 C px
102 7.863164 4 C px 45 -7.527077 2 C py
160 7.396872 6 C px 402 7.313621 17 O s
center of mass
--------------
x = 0.05329195 y = -0.04139578 z = 0.01007047
moments of inertia (a.u.)
------------------
3767.377677214099 -135.310706670478 -586.705737221017
-135.310706670478 3610.254067088350 296.995950650365
-586.705737221017 296.995950650365 6556.012128503125
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.429516 -3.035080 -3.035080 5.640643
1 0 1 0 0.989617 -0.017901 -0.017901 1.025420
1 0 0 1 -0.159897 0.190366 0.190366 -0.540630
2 2 0 0 -104.677724 -865.025568 -865.025568 1625.373412
2 1 1 0 -0.668223 -37.421786 -37.421786 74.175349
2 1 0 1 -4.178660 -153.548014 -153.548014 302.917368
2 0 2 0 -101.737369 -921.271558 -921.271558 1740.805747
2 0 1 1 1.068732 76.303484 76.303484 -151.538236
2 0 0 2 -75.431395 -146.355764 -146.355764 217.280133
Line search:
step= 1.00 grad=-6.9D-04 hess= 2.2D-04 energy= -960.260113 mode=downhill
new step= 1.56 predicted energy= -960.260182
--------
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 C 6.0000 0.19618232 1.36116023 -0.05242562
2 C 6.0000 -1.00319851 0.67881596 -0.17351834
3 C 6.0000 -1.12306764 -0.80100175 -0.39022486
4 C 6.0000 0.03606194 -1.45833379 0.25040007
5 C 6.0000 1.22398901 -0.82970358 0.40506849
6 C 6.0000 1.35258772 0.55134935 0.17147443
7 C 6.0000 0.28586837 2.84861512 -0.19988544
8 H 1.0000 1.18167725 3.10956928 -0.75586398
9 H 1.0000 0.40116307 3.32467580 0.77665233
10 H 1.0000 -0.60635906 3.25409604 -0.66379141
11 H 1.0000 2.07864236 -1.37695631 0.77271553
12 N 7.0000 -2.23876786 1.35917575 -0.34564977
13 N 7.0000 -0.07805178 -2.83223407 0.62159674
14 N 7.0000 2.66695542 1.07104116 0.30913329
15 O 8.0000 -3.10555777 0.77921522 -1.01559857
16 O 8.0000 -2.44135793 2.45463440 0.16959521
17 O 8.0000 0.89354195 -3.40430327 1.10909388
18 O 8.0000 -1.16366701 -3.37517246 0.45435514
19 O 8.0000 2.84647821 2.28695084 0.40824121
20 O 8.0000 3.60344978 0.26982737 0.34128406
21 O 8.0000 -1.16141133 -1.14111548 -1.78160907
22 H 1.0000 -1.94671634 -0.67943536 -2.09346325
23 H 1.0000 -2.04074985 -1.16499412 0.07687673
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1273.0363676582
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8599540292 1.3578386311 -0.4593639340
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.41541E-07
Largest S eigenvalue : 5.88944E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.42D-07 1.01D-06 1.22D-06 1.47D-06 3.52D-06 5.89D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 94681.9
Time prior to 1st pass: 94681.9
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685059
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2596701295 -2.23D+03 2.81D-04 3.48D-03 95043.9
d= 0,ls=0.0,diis 2 -960.2601644518 -4.94D-04 3.28D-05 6.58D-05 95386.2
d= 0,ls=0.0,diis 3 -960.2601604221 4.03D-06 1.80D-05 1.40D-04 95729.4
d= 0,ls=0.0,diis 4 -960.2601735589 -1.31D-05 6.20D-06 1.35D-05 96073.2
d= 0,ls=0.0,diis 5 -960.2601745325 -9.74D-07 2.93D-06 3.67D-06 96417.6
Total DFT energy = -960.260174532511
One electron energy = -3860.314009006608
Coulomb energy = 1747.234116642791
Exchange-Corr. energy = -120.216649826903
Nuclear repulsion energy = 1273.036367658210
Numeric. integr. density = 125.999953226223
Total iterative time = 1735.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011744D+01
MO Center= 2.9D-01, 2.8D+00, -2.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565130 7 C s 176 -0.454887 7 C s
Vector 18 Occ=2.000000D+00 E=-1.148018D+00
MO Center= -2.5D+00, 1.5D+00, -3.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.390702 12 N s 365 -0.269491 16 O s
336 -0.257801 15 O s 369 -0.151942 16 O s
Vector 19 Occ=2.000000D+00 E=-1.142208D+00
MO Center= -1.2D-01, -3.1D+00, 6.9D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.393321 13 N s 423 0.267584 18 O s
394 0.258425 17 O s 427 0.151320 18 O s
Vector 20 Occ=2.000000D+00 E=-1.137768D+00
MO Center= 2.9D+00, 1.2D+00, 3.4D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391635 14 N s 452 -0.262932 19 O s
481 -0.261745 20 O s 456 -0.151822 19 O s
Vector 21 Occ=2.000000D+00 E=-9.679707D-01
MO Center= -2.4D+00, 1.3D+00, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.342408 16 O s 336 -0.338638 15 O s
369 0.237988 16 O s 340 -0.235774 15 O s
251 0.156842 12 N py
Vector 22 Occ=2.000000D+00 E=-9.611367D-01
MO Center= -1.5D-01, -3.1D+00, 6.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.353948 17 O s 423 -0.345557 18 O s
398 0.254651 17 O s 427 -0.247127 18 O s
279 0.198144 13 N px
Vector 23 Occ=2.000000D+00 E=-9.550286D-01
MO Center= 3.0D+00, 1.2D+00, 3.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356780 19 O s 481 -0.354086 20 O s
456 0.258990 19 O s 485 -0.252725 20 O s
309 0.196174 14 N py
Vector 24 Occ=2.000000D+00 E=-9.428478D-01
MO Center= -1.3D+00, -8.7D-01, -1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.473201 21 O s 514 0.311208 21 O s
64 0.165899 3 C s 506 -0.160389 21 O s
Vector 25 Occ=2.000000D+00 E=-8.110181D-01
MO Center= 2.8D-01, 2.2D-01, 1.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.235475 6 C s 6 -0.216073 1 C s
35 -0.196430 2 C s 122 -0.184104 5 C s
93 -0.176890 4 C s
Vector 26 Occ=2.000000D+00 E=-7.503346D-01
MO Center= -3.7D-01, -3.1D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.255817 4 C s 35 0.212669 2 C s
122 -0.169164 5 C s 6 0.164291 1 C s
Vector 27 Occ=2.000000D+00 E=-7.376949D-01
MO Center= 5.1D-01, 1.8D-01, 7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.252566 6 C s 35 0.168205 2 C s
93 0.164171 4 C s
Vector 28 Occ=2.000000D+00 E=-6.704323D-01
MO Center= 1.2D-01, 1.6D+00, -9.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.294941 7 C s 6 0.220526 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325335D-01
MO Center= 3.3D-01, -5.0D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.206408 13 N s 307 0.167736 14 N s
122 -0.159525 5 C s
Vector 30 Occ=2.000000D+00 E=-6.096198D-01
MO Center= -2.0D-01, -4.0D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.315951 3 C s 122 -0.271671 5 C s
Vector 31 Occ=2.000000D+00 E=-5.745888D-01
MO Center= 8.5D-02, 8.8D-01, -3.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.275837 7 C s 6 -0.219616 1 C s
278 -0.152193 13 N s
Vector 32 Occ=2.000000D+00 E=-5.007562D-01
MO Center= -7.7D-01, 1.1D+00, -2.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.233930 12 N s 340 -0.212018 15 O s
336 -0.195299 15 O s 369 -0.186483 16 O s
365 -0.183278 16 O s 307 -0.164041 14 N s
35 -0.160056 2 C s
Vector 33 Occ=2.000000D+00 E=-4.910306D-01
MO Center= 3.7D-01, -3.7D-02, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.182083 14 N s 456 0.179492 19 O s
278 0.172915 13 N s 452 0.168898 19 O s
93 -0.159078 4 C s
Vector 34 Occ=2.000000D+00 E=-4.672737D-01
MO Center= 1.9D-01, -1.7D+00, 4.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.194721 18 O s 398 0.194257 17 O s
394 0.185400 17 O s 423 0.182380 18 O s
278 -0.181377 13 N s 280 0.169143 13 N py
188 0.165724 7 C s 424 -0.151497 18 O px
Vector 35 Occ=2.000000D+00 E=-4.540177D-01
MO Center= -6.5D-01, 5.4D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.174652 7 C s 252 -0.154034 12 N pz
Vector 36 Occ=2.000000D+00 E=-4.401905D-01
MO Center= 1.1D+00, -3.2D-02, 3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.292307 7 C s 310 -0.215430 14 N pz
16 -0.206699 1 C py
Vector 37 Occ=2.000000D+00 E=-4.359213D-01
MO Center= -7.5D-01, -7.4D-01, 8.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.208728 13 N pz 252 -0.187170 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.292553D-01
MO Center= -3.7D-01, 8.1D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.184251 14 N pz 340 0.170512 15 O s
252 0.157052 12 N pz 369 -0.156943 16 O s
Vector 39 Occ=2.000000D+00 E=-4.243631D-01
MO Center= -2.4D-02, -1.2D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.151726 12 N px
Vector 40 Occ=2.000000D+00 E=-4.237188D-01
MO Center= 1.0D+00, 4.8D-02, 1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.222928 7 C s 485 -0.184287 20 O s
481 -0.159542 20 O s
Vector 41 Occ=2.000000D+00 E=-4.136560D-01
MO Center= 7.8D-02, -8.5D-01, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.170705 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.086510D-01
MO Center= -1.3D+00, -3.9D-01, -2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186944 3 C s 251 0.165657 12 N py
Vector 43 Occ=2.000000D+00 E=-4.062975D-01
MO Center= 1.1D+00, -7.4D-01, 3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 -0.158334 18 O s 309 0.154115 14 N py
Vector 44 Occ=2.000000D+00 E=-3.828635D-01
MO Center= 6.6D-01, 5.0D-01, 7.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.144431 7 C py 6 0.137434 1 C s
124 -0.130908 5 C py
Vector 45 Occ=2.000000D+00 E=-3.741152D-01
MO Center= -4.6D-01, -8.8D-02, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.141624 3 C py
Vector 46 Occ=2.000000D+00 E=-3.314057D-01
MO Center= 3.1D-01, 2.4D+00, 1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.247795 7 C pz 215 0.210048 9 H s
179 0.169638 7 C pz 187 0.163380 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.211919D-01
MO Center= 7.0D-03, 2.6D-01, -4.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.159203 7 C px
Vector 48 Occ=2.000000D+00 E=-3.068781D-01
MO Center= -5.5D-03, 1.0D+00, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.203095 1 C py 188 -0.178519 7 C s
182 0.174090 7 C py
Vector 49 Occ=2.000000D+00 E=-2.950850D-01
MO Center= 1.4D-01, 1.3D+00, -3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.175308 7 C px 225 0.168236 10 H s
Vector 50 Occ=2.000000D+00 E=-2.686710D-01
MO Center= -5.8D-01, -3.3D-01, -5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.166979 21 O s
Vector 51 Occ=2.000000D+00 E=-2.491440D-01
MO Center= 4.5D-01, 1.0D-01, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.183642 6 C pz 125 0.181208 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.219043D-01
MO Center= -8.3D-01, 5.8D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.205359 16 O px 370 -0.189350 16 O px
337 -0.161948 15 O px
Vector 53 Occ=2.000000D+00 E=-2.151271D-01
MO Center= -2.2D+00, 1.1D+00, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.249922 16 O pz 339 0.237514 15 O pz
44 0.231769 2 C px 372 -0.231663 16 O pz
343 0.221293 15 O pz 257 0.210385 12 N s
364 -0.168305 16 O pz 335 0.159483 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.094000D-01
MO Center= -7.4D-01, -1.1D+00, -1.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.191605 17 O py 425 0.181382 18 O py
400 0.173032 17 O py 429 0.165270 18 O py
337 -0.159885 15 O px 257 0.156765 12 N s
341 -0.155656 15 O px 188 0.154790 7 C s
Vector 55 Occ=2.000000D+00 E=-2.079214D-01
MO Center= -2.1D-01, -3.1D+00, 6.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.279420 17 O pz 426 -0.271769 18 O pz
188 0.257072 7 C s 401 0.254752 17 O pz
430 -0.248023 18 O pz 393 0.187842 17 O pz
422 -0.182503 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.059962D-01
MO Center= 2.3D+00, 4.4D-01, 3.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.268163 14 N s 484 0.218725 20 O pz
488 0.199705 20 O pz 188 -0.193716 7 C s
160 -0.183707 6 C px 455 -0.169994 19 O pz
453 0.161612 19 O px 459 -0.157519 19 O pz
457 0.151539 19 O px 482 0.150672 20 O px
Vector 57 Occ=2.000000D+00 E=-2.033531D-01
MO Center= 2.5D+00, 8.7D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.246720 7 C s 455 -0.243510 19 O pz
484 0.229603 20 O pz 459 -0.224248 19 O pz
488 0.209894 20 O pz 451 -0.164074 19 O pz
482 -0.161470 20 O px 480 0.153929 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.972486D-01
MO Center= -2.0D+00, 1.1D+00, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.298983 16 O px 370 -0.288441 16 O px
338 -0.216031 15 O py 362 -0.202496 16 O px
342 -0.194921 15 O py
Vector 59 Occ=2.000000D+00 E=-1.910169D-01
MO Center= -5.6D-01, -1.6D+00, -3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.203475 21 O py 516 -0.197225 21 O py
426 0.156849 18 O pz 395 0.150711 17 O px
Vector 60 Occ=2.000000D+00 E=-1.829831D-01
MO Center= -1.1D-01, -1.8D+00, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.187009 17 O py 429 0.186271 18 O py
400 -0.186052 17 O py 425 0.184423 18 O py
287 0.179380 13 N px 395 -0.167991 17 O px
431 0.152368 18 O s
Vector 61 Occ=2.000000D+00 E=-1.799905D-01
MO Center= 2.3D+00, 9.0D-01, 1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.280981 19 O px 457 -0.275763 19 O px
483 0.249922 20 O py 487 0.221092 20 O py
449 -0.190461 19 O px 317 -0.186349 14 N py
460 0.184486 19 O s 479 0.171641 20 O py
188 -0.153464 7 C s
Vector 62 Occ=2.000000D+00 E=-1.732866D-01
MO Center= -3.6D-01, -4.8D-02, -2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.235588 7 C s 38 -0.183841 2 C pz
9 -0.177229 1 C pz 516 -0.159912 21 O py
512 -0.155669 21 O py 45 0.154466 2 C py
96 0.152601 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.105124D-01
MO Center= 2.2D-01, 2.7D-02, 5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.222557 6 C pz 158 -0.220875 6 C pz
38 0.192721 2 C pz 42 0.181011 2 C pz
96 0.168537 4 C pz 100 0.160989 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.850883D-02
MO Center= -9.1D-01, 2.0D-01, 1.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.216572 1 C pz 256 0.214914 12 N pz
227 0.193915 10 H s 252 0.190462 12 N pz
9 -0.189221 1 C pz 17 -0.174916 1 C pz
129 0.164418 5 C pz 372 -0.162467 16 O pz
343 -0.153618 15 O pz 285 -0.150661 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.140905D-02
MO Center= 1.2D+00, -2.0D-01, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.880592 7 C s 16 -0.535657 1 C py
74 -0.417973 3 C py 101 -0.412101 4 C s
45 -0.317634 2 C py 547 -0.301073 23 H s
43 0.289343 2 C s 314 0.279369 14 N pz
14 -0.254049 1 C s 310 0.244713 14 N pz
Vector 66 Occ=0.000000D+00 E= 8.102718D-02
MO Center= 1.3D-02, 1.4D-02, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.710913 3 C pz 227 0.624808 10 H s
537 0.579661 22 H s 74 -0.579619 3 C py
547 -0.491424 23 H s 104 -0.478143 4 C pz
16 -0.406480 1 C py 188 0.403059 7 C s
15 -0.398531 1 C px 189 0.386954 7 C px
Vector 67 Occ=0.000000D+00 E= 9.771549D-02
MO Center= -6.7D-03, 3.1D+00, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.754507 7 C s 45 3.425777 2 C py
101 3.235034 4 C s 43 -2.950262 2 C s
74 2.586925 3 C py 44 2.127135 2 C px
14 1.980853 1 C s 217 1.965070 9 H s
16 1.957846 1 C py 227 1.760475 10 H s
Vector 68 Occ=0.000000D+00 E= 1.126352D-01
MO Center= -1.6D+00, 2.0D-01, -5.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.164041 7 C s 101 6.488390 4 C s
72 5.127575 3 C s 14 4.899743 1 C s
102 -3.870495 4 C px 547 -3.845804 23 H s
73 -3.795730 3 C px 16 3.703178 1 C py
45 3.539362 2 C py 130 3.095498 5 C s
Vector 69 Occ=0.000000D+00 E= 1.189768D-01
MO Center= 8.6D-02, 1.5D+00, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.743582 9 H s 188 3.713847 7 C s
227 3.285418 10 H s 237 -2.575149 11 H s
191 2.223201 7 C pz 74 -2.037003 3 C py
101 -1.990002 4 C s 75 1.961367 3 C pz
207 1.801316 8 H s 131 1.668631 5 C px
Vector 70 Occ=0.000000D+00 E= 1.255438D-01
MO Center= 1.6D+00, -7.6D-04, 4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.703738 11 H s 131 4.043348 5 C px
188 -3.442191 7 C s 132 -2.942989 5 C py
207 -2.774912 8 H s 547 2.661903 23 H s
286 2.445482 13 N s 103 2.215193 4 C py
217 2.190910 9 H s 315 2.075399 14 N s
Vector 71 Occ=0.000000D+00 E= 1.353731D-01
MO Center= -1.5D+00, 3.3D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.133933 7 C s 547 -4.088581 23 H s
227 -3.716643 10 H s 75 3.461495 3 C pz
74 -3.455390 3 C py 16 -3.366757 1 C py
217 2.463265 9 H s 537 2.443861 22 H s
43 2.079319 2 C s 101 -1.924577 4 C s
Vector 72 Occ=0.000000D+00 E= 1.408326D-01
MO Center= 2.3D-01, 1.9D+00, -8.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.631823 10 H s 207 -4.468245 8 H s
237 4.218940 11 H s 547 -3.826257 23 H s
189 3.287906 7 C px 73 -3.053214 3 C px
131 -2.953985 5 C px 132 2.367468 5 C py
16 1.758117 1 C py 103 -1.685546 4 C py
Vector 73 Occ=0.000000D+00 E= 1.457213D-01
MO Center= -2.5D-01, 5.7D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.746250 9 H s 227 2.481021 10 H s
191 2.362306 7 C pz 207 2.342497 8 H s
188 1.966916 7 C s 75 -1.770603 3 C pz
17 -1.679598 1 C pz 537 -1.548049 22 H s
45 -1.462527 2 C py 44 -1.333930 2 C px
Vector 74 Occ=0.000000D+00 E= 1.530550D-01
MO Center= -2.7D-02, 1.2D+00, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.719656 7 C s 257 7.708973 12 N s
44 7.105173 2 C px 43 -5.136506 2 C s
315 4.802638 14 N s 16 3.246413 1 C py
190 3.149100 7 C py 45 3.099839 2 C py
159 -2.966165 6 C s 101 2.918991 4 C s
Vector 75 Occ=0.000000D+00 E= 1.668954D-01
MO Center= 1.6D-01, -1.5D+00, 2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.935348 13 N s 103 8.859083 4 C py
161 3.918752 6 C py 160 3.032288 6 C px
45 2.690249 2 C py 132 -2.326573 5 C py
237 2.310005 11 H s 72 -2.299594 3 C s
97 -2.184635 4 C s 131 -2.167728 5 C px
Vector 76 Occ=0.000000D+00 E= 1.776309D-01
MO Center= 5.7D-01, 5.1D-01, -7.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.179561 7 C s 44 5.848522 2 C px
160 5.250095 6 C px 101 5.244947 4 C s
315 -5.040074 14 N s 257 4.656833 12 N s
16 4.533960 1 C py 75 -3.541228 3 C pz
74 3.400910 3 C py 14 3.327002 1 C s
Vector 77 Occ=0.000000D+00 E= 1.801183D-01
MO Center= 1.5D-01, -6.7D-02, -2.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.689150 7 C s 45 10.404795 2 C py
16 10.369473 1 C py 160 -9.732968 6 C px
101 9.110874 4 C s 15 8.466831 1 C px
257 -8.155365 12 N s 14 7.734512 1 C s
102 -7.564474 4 C px 44 -6.874404 2 C px
Vector 78 Occ=0.000000D+00 E= 1.883645D-01
MO Center= -1.6D-01, 7.5D-01, 7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.032546 7 C s 16 7.480390 1 C py
44 7.406858 2 C px 101 6.765255 4 C s
160 4.569220 6 C px 74 4.355828 3 C py
14 4.348160 1 C s 45 3.892649 2 C py
315 -3.809985 14 N s 43 -3.628898 2 C s
Vector 79 Occ=0.000000D+00 E= 1.932681D-01
MO Center= 2.6D-01, 5.1D-01, -5.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.699092 7 C s 101 -11.919245 4 C s
14 -10.094819 1 C s 16 -10.008621 1 C py
45 -9.220548 2 C py 190 -7.533869 7 C py
286 6.866011 13 N s 72 -6.422949 3 C s
46 -6.243387 2 C pz 74 -6.019268 3 C py
Vector 80 Occ=0.000000D+00 E= 1.980584D-01
MO Center= 3.2D-01, 1.1D+00, -2.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -4.360644 4 C py 460 -3.587687 19 O s
286 -3.097501 13 N s 227 3.001642 10 H s
547 -2.944450 23 H s 191 2.905600 7 C pz
315 2.888934 14 N s 161 -2.717125 6 C py
237 -2.468390 11 H s 317 2.448782 14 N py
Vector 81 Occ=0.000000D+00 E= 2.081538D-01
MO Center= -6.9D-01, 1.2D+00, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.104876 4 C s 188 6.954180 7 C s
72 -6.278162 3 C s 14 -6.271332 1 C s
73 5.868172 3 C px 207 5.066598 8 H s
190 -4.630901 7 C py 74 -4.493976 3 C py
130 -4.305889 5 C s 547 3.554635 23 H s
Vector 82 Occ=0.000000D+00 E= 2.164564D-01
MO Center= -5.8D-02, 3.7D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.703775 7 C s 74 10.685266 3 C py
101 10.066889 4 C s 16 8.450052 1 C py
45 7.176088 2 C py 14 7.062562 1 C s
43 -6.273979 2 C s 72 5.397608 3 C s
217 4.816692 9 H s 190 4.703150 7 C py
Vector 83 Occ=0.000000D+00 E= 2.169028D-01
MO Center= -1.4D+00, 4.3D-02, -2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.349801 7 C s 73 -9.345489 3 C px
547 -7.370630 23 H s 101 6.950533 4 C s
72 5.059617 3 C s 15 5.054476 1 C px
14 4.819549 1 C s 16 4.324486 1 C py
189 -3.817940 7 C px 207 3.719657 8 H s
Vector 84 Occ=0.000000D+00 E= 2.208850D-01
MO Center= -1.7D-01, 5.9D-01, 2.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.660153 7 C s 102 -8.370759 4 C px
101 7.443847 4 C s 45 7.004073 2 C py
14 6.313343 1 C s 160 -6.307137 6 C px
315 6.207417 14 N s 257 -6.033037 12 N s
72 6.001000 3 C s 286 -5.436066 13 N s
Vector 85 Occ=0.000000D+00 E= 2.227491D-01
MO Center= -3.2D-02, 7.6D-01, -2.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.142207 2 C px 257 9.911961 12 N s
188 -7.463841 7 C s 315 -7.105634 14 N s
160 6.178279 6 C px 74 5.719692 3 C py
344 -5.654887 15 O s 286 -5.012033 13 N s
227 4.288919 10 H s 489 4.125942 20 O s
Vector 86 Occ=0.000000D+00 E= 2.318101D-01
MO Center= 1.5D+00, -6.5D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.424261 7 C s 131 7.233302 5 C px
237 -7.067247 11 H s 103 6.080366 4 C py
133 4.944946 5 C pz 132 -4.867441 5 C py
286 4.512216 13 N s 73 4.177260 3 C px
45 4.126070 2 C py 101 3.964100 4 C s
Vector 87 Occ=0.000000D+00 E= 2.366783D-01
MO Center= 7.8D-01, 7.9D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.576368 7 C s 101 8.808313 4 C s
315 -8.682547 14 N s 227 -7.708517 10 H s
14 7.066168 1 C s 72 6.416126 3 C s
74 6.239405 3 C py 15 6.073183 1 C px
16 6.070972 1 C py 190 5.999045 7 C py
Vector 88 Occ=0.000000D+00 E= 2.391168D-01
MO Center= 4.5D-01, 4.8D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.276847 7 C s 237 5.899305 11 H s
14 -5.206647 1 C s 131 -5.085700 5 C px
15 -4.549412 1 C px 489 4.411057 20 O s
191 4.395259 7 C pz 101 -3.920878 4 C s
227 3.665598 10 H s 104 3.438213 4 C pz
Vector 89 Occ=0.000000D+00 E= 2.444688D-01
MO Center= -8.0D-01, -6.4D-01, -8.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.604049 7 C s 101 8.681437 4 C s
45 7.656253 2 C py 257 7.642988 12 N s
16 6.624093 1 C py 344 -6.006877 15 O s
14 5.827264 1 C s 75 -5.810083 3 C pz
431 -5.316376 18 O s 44 5.012266 2 C px
Vector 90 Occ=0.000000D+00 E= 2.485142D-01
MO Center= -3.9D-01, -3.0D-01, -5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.916150 3 C py 75 -10.621892 3 C pz
16 8.377777 1 C py 188 -7.620876 7 C s
315 7.246232 14 N s 547 6.848609 23 H s
15 5.712902 1 C px 101 5.114938 4 C s
518 -4.767214 21 O s 43 -4.661354 2 C s
Vector 91 Occ=0.000000D+00 E= 2.521728D-01
MO Center= -2.3D-01, 1.0D-01, 6.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.701745 7 C s 45 14.989082 2 C py
286 12.881948 13 N s 101 11.930320 4 C s
257 -9.754200 12 N s 103 9.082965 4 C py
14 8.140262 1 C s 16 7.450905 1 C py
74 7.038027 3 C py 190 6.644335 7 C py
Vector 92 Occ=0.000000D+00 E= 2.571157D-01
MO Center= -1.3D-01, 2.7D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.388428 7 C s 45 -9.409978 2 C py
101 -8.476889 4 C s 16 -6.440693 1 C py
14 -6.413662 1 C s 315 6.155078 14 N s
102 5.772957 4 C px 207 5.572202 8 H s
72 -5.196323 3 C s 286 -5.172293 13 N s
Vector 93 Occ=0.000000D+00 E= 2.610480D-01
MO Center= 4.7D-01, 7.1D-01, -4.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 17.118536 1 C py 188 -15.467537 7 C s
74 10.660899 3 C py 101 9.851219 4 C s
43 -8.450005 2 C s 161 -8.115159 6 C py
286 -7.646902 13 N s 132 6.956897 5 C py
103 -6.865189 4 C py 227 6.725725 10 H s
Vector 94 Occ=0.000000D+00 E= 2.655038D-01
MO Center= 2.6D-01, 5.3D-01, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.751053 14 N s 373 -7.017851 16 O s
259 5.521757 12 N py 344 4.455794 15 O s
286 -4.220251 13 N s 260 4.100698 12 N pz
133 -4.000159 5 C pz 46 -3.885448 2 C pz
227 -3.829683 10 H s 162 3.652654 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.721830D-01
MO Center= 3.1D-01, 1.3D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.242887 7 C s 74 -7.785306 3 C py
73 6.453649 3 C px 44 -6.237884 2 C px
16 -5.891404 1 C py 315 -5.546931 14 N s
101 -5.429686 4 C s 257 -5.417902 12 N s
43 5.202016 2 C s 373 4.776065 16 O s
Vector 96 Occ=0.000000D+00 E= 2.765510D-01
MO Center= 6.6D-01, 5.5D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.057546 7 C s 45 -8.304116 2 C py
489 -7.153253 20 O s 317 -6.570739 14 N py
131 6.195148 5 C px 402 -5.941214 17 O s
460 5.612911 19 O s 101 -5.492720 4 C s
287 5.451491 13 N px 237 -5.422487 11 H s
Vector 97 Occ=0.000000D+00 E= 2.821921D-01
MO Center= 1.9D-01, -1.1D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.086178 7 C s 45 -9.250330 2 C py
315 -8.900084 14 N s 160 7.251132 6 C px
257 -6.493260 12 N s 489 6.353697 20 O s
103 -5.382149 4 C py 402 5.090419 17 O s
287 -4.950481 13 N px 317 4.650277 14 N py
Vector 98 Occ=0.000000D+00 E= 2.908678D-01
MO Center= -2.1D-01, 5.8D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.255284 7 C s 257 14.618734 12 N s
102 -11.205780 4 C px 16 11.032886 1 C py
101 9.748446 4 C s 15 9.564822 1 C px
43 -8.948025 2 C s 160 -8.792770 6 C px
315 8.267827 14 N s 14 7.932756 1 C s
Vector 99 Occ=0.000000D+00 E= 2.933977D-01
MO Center= 7.5D-01, 6.9D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -17.242803 14 N s 161 16.086351 6 C py
16 -12.328270 1 C py 43 10.040389 2 C s
460 9.249785 19 O s 188 9.141436 7 C s
132 -8.882786 5 C py 160 8.691214 6 C px
317 -8.306250 14 N py 74 -7.069674 3 C py
Vector 100 Occ=0.000000D+00 E= 2.995794D-01
MO Center= -2.4D-01, 9.7D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.560409 7 C s 16 13.269798 1 C py
101 11.470476 4 C s 45 9.459191 2 C py
17 9.450378 1 C pz 14 9.441169 1 C s
44 8.345635 2 C px 74 8.339538 3 C py
102 -8.187336 4 C px 43 -8.033241 2 C s
Vector 101 Occ=0.000000D+00 E= 2.997386D-01
MO Center= 1.2D-02, -2.1D-02, 8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -11.624187 13 N s 45 6.756632 2 C py
315 -6.594261 14 N s 257 -6.068586 12 N s
16 -5.988879 1 C py 104 5.664076 4 C pz
133 -5.372025 5 C pz 161 5.272784 6 C py
74 -5.215606 3 C py 43 4.934894 2 C s
Vector 102 Occ=0.000000D+00 E= 3.034835D-01
MO Center= -3.1D-02, 4.0D-02, -1.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.050375 7 C s 286 12.244490 13 N s
44 -10.795908 2 C px 103 10.582113 4 C py
257 -9.274302 12 N s 46 -8.824270 2 C pz
17 8.590484 1 C pz 101 -8.301837 4 C s
16 -8.115809 1 C py 14 -7.343446 1 C s
Vector 103 Occ=0.000000D+00 E= 3.082830D-01
MO Center= 7.5D-01, -3.8D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -12.738242 14 N s 160 11.084274 6 C px
402 -9.135894 17 O s 286 9.075547 13 N s
15 -9.037870 1 C px 287 8.998381 13 N px
489 8.009161 20 O s 74 -7.939722 3 C py
103 7.317096 4 C py 317 6.024667 14 N py
Vector 104 Occ=0.000000D+00 E= 3.143655D-01
MO Center= -3.8D-01, 5.1D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -24.804409 2 C px 257 -21.056408 12 N s
160 -20.596885 6 C px 315 19.218057 14 N s
188 13.893877 7 C s 74 -11.005416 3 C py
101 -9.692328 4 C s 373 8.680847 16 O s
15 7.882964 1 C px 16 -7.470269 1 C py
Vector 105 Occ=0.000000D+00 E= 3.189687D-01
MO Center= 2.2D-01, 4.9D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.546824 7 C s 101 20.136052 4 C s
14 18.196455 1 C s 16 18.189382 1 C py
286 -16.237979 13 N s 45 15.513994 2 C py
72 14.081815 3 C s 74 13.513885 3 C py
190 10.855571 7 C py 102 -10.105133 4 C px
Vector 106 Occ=0.000000D+00 E= 3.258349D-01
MO Center= -2.4D-01, -6.5D-02, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.383195 7 C s 45 14.663944 2 C py
103 12.975371 4 C py 286 11.759641 13 N s
101 11.686119 4 C s 16 11.576211 1 C py
315 -7.991857 14 N s 14 7.047123 1 C s
257 -6.060753 12 N s 190 5.957604 7 C py
Vector 107 Occ=0.000000D+00 E= 3.309291D-01
MO Center= -3.6D-01, 4.6D-02, -9.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.420105 7 C s 45 -18.633623 2 C py
103 -16.491422 4 C py 101 -14.290417 4 C s
257 13.374297 12 N s 15 -11.346796 1 C px
286 -10.196635 13 N s 161 -9.525699 6 C py
14 -9.211393 1 C s 16 -8.861287 1 C py
Vector 108 Occ=0.000000D+00 E= 3.339533D-01
MO Center= 7.6D-03, -5.9D-02, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.610583 12 N s 44 7.187229 2 C px
160 6.461466 6 C px 132 -6.314487 5 C py
287 -6.239670 13 N px 315 -5.982988 14 N s
431 -4.977265 18 O s 161 4.902750 6 C py
402 4.538809 17 O s 46 4.210325 2 C pz
Vector 109 Occ=0.000000D+00 E= 3.372418D-01
MO Center= -2.3D-01, -6.0D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -7.748513 12 N s 315 -7.409996 14 N s
160 6.288152 6 C px 103 5.745720 4 C py
286 5.483578 13 N s 16 4.210080 1 C py
101 4.109053 4 C s 72 3.637795 3 C s
46 3.479004 2 C pz 74 3.337599 3 C py
Vector 110 Occ=0.000000D+00 E= 3.405013D-01
MO Center= -2.9D-02, 4.5D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.300779 7 C s 315 -8.458153 14 N s
257 -8.030714 12 N s 43 6.570996 2 C s
16 -5.638939 1 C py 161 4.911114 6 C py
460 4.474437 19 O s 160 4.432525 6 C px
44 -3.927759 2 C px 17 3.790055 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.498174D-01
MO Center= 4.5D-01, -3.5D-01, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.700809 7 C s 286 -12.351466 13 N s
16 -10.914030 1 C py 44 -9.865173 2 C px
45 -9.019299 2 C py 101 -8.791349 4 C s
103 -7.299153 4 C py 102 6.891063 4 C px
43 6.388287 2 C s 317 -6.187196 14 N py
Vector 112 Occ=0.000000D+00 E= 3.522421D-01
MO Center= -2.0D-01, 3.1D-02, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.163584 7 C s 45 -13.421681 2 C py
15 -9.975036 1 C px 103 -9.165466 4 C py
101 -8.816393 4 C s 257 8.535759 12 N s
44 8.413846 2 C px 102 7.436810 4 C px
16 -7.325385 1 C py 14 -7.166511 1 C s
Vector 113 Occ=0.000000D+00 E= 3.581111D-01
MO Center= 3.1D-01, 6.7D-03, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.754785 2 C px 15 -8.576687 1 C px
160 7.779544 6 C px 286 6.360949 13 N s
188 -4.400747 7 C s 17 -4.158205 1 C pz
189 3.875091 7 C px 104 -3.663024 4 C pz
227 3.648850 10 H s 316 -3.632770 14 N px
Vector 114 Occ=0.000000D+00 E= 3.659039D-01
MO Center= 5.3D-01, 6.6D-02, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.263063 6 C pz 17 -6.932306 1 C pz
315 -6.309321 14 N s 73 5.425911 3 C px
46 4.069556 2 C pz 74 -3.334190 3 C py
68 -3.285668 3 C s 259 -3.207152 12 N py
227 3.043247 10 H s 257 2.807824 12 N s
Vector 115 Occ=0.000000D+00 E= 3.691096D-01
MO Center= -4.0D-01, -1.8D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.203277 7 C s 16 13.878076 1 C py
101 12.823146 4 C s 14 8.790241 1 C s
72 8.580682 3 C s 74 7.772371 3 C py
15 7.698361 1 C px 45 7.437231 2 C py
102 -7.416765 4 C px 43 -6.909473 2 C s
Vector 116 Occ=0.000000D+00 E= 3.735078D-01
MO Center= -1.1D-01, -1.5D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.447785 7 C s 45 -8.338880 2 C py
44 -7.160348 2 C px 16 -6.091307 1 C py
101 -6.006013 4 C s 102 5.295501 4 C px
14 -4.846170 1 C s 286 -4.444441 13 N s
317 -4.299491 14 N py 43 4.231324 2 C s
Vector 117 Occ=0.000000D+00 E= 3.785180D-01
MO Center= 1.0D+00, -1.3D-01, -4.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.065953 7 C s 45 -12.855943 2 C py
101 -10.839694 4 C s 14 -10.118284 1 C s
315 9.466402 14 N s 16 -6.857664 1 C py
190 -6.793055 7 C py 286 5.495991 13 N s
130 -5.464444 5 C s 72 -5.230228 3 C s
Vector 118 Occ=0.000000D+00 E= 3.801396D-01
MO Center= -4.9D-01, -2.5D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.749315 7 C s 101 -22.884204 4 C s
16 -22.209149 1 C py 14 -16.546979 1 C s
72 -14.828190 3 C s 74 -14.053120 3 C py
45 -13.693122 2 C py 102 12.409882 4 C px
130 -9.757478 5 C s 43 9.655917 2 C s
Vector 119 Occ=0.000000D+00 E= 3.894192D-01
MO Center= 2.3D-02, -1.1D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.902787 5 C py 103 -9.445631 4 C py
188 9.300383 7 C s 315 -7.509562 14 N s
287 7.404320 13 N px 44 -6.754173 2 C px
74 -6.194877 3 C py 431 6.068450 18 O s
46 -5.915864 2 C pz 16 -5.866559 1 C py
Vector 120 Occ=0.000000D+00 E= 3.924188D-01
MO Center= -7.3D-01, -1.0D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.822586 1 C px 160 -10.446443 6 C px
74 10.000747 3 C py 188 -7.902992 7 C s
16 7.871387 1 C py 161 -7.705653 6 C py
103 -7.218865 4 C py 259 6.988162 12 N py
72 6.716507 3 C s 131 6.487254 5 C px
Vector 121 Occ=0.000000D+00 E= 4.008050D-01
MO Center= -3.0D-01, -3.3D-01, -8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.453071 12 N s 188 -12.166664 7 C s
15 8.024552 1 C px 16 7.185553 1 C py
287 5.984860 13 N px 101 5.535655 4 C s
102 -5.468817 4 C px 103 5.461760 4 C py
72 5.064596 3 C s 43 -4.856494 2 C s
Vector 122 Occ=0.000000D+00 E= 4.083488D-01
MO Center= 1.6D-01, -2.7D-01, 2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 6.896751 14 N py 489 5.486613 20 O s
46 -5.458748 2 C pz 315 -5.232774 14 N s
103 -4.427338 4 C py 132 4.391942 5 C py
260 3.828446 12 N pz 286 -3.533934 13 N s
75 3.429959 3 C pz 287 3.422618 13 N px
Vector 123 Occ=0.000000D+00 E= 4.089066D-01
MO Center= 6.4D-02, 2.8D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -12.835439 2 C py 188 11.546532 7 C s
259 7.923361 12 N py 14 -7.888388 1 C s
315 7.248091 14 N s 257 6.649745 12 N s
101 -6.369227 4 C s 68 -6.296882 3 C s
373 -5.874164 16 O s 73 5.738387 3 C px
Vector 124 Occ=0.000000D+00 E= 4.154071D-01
MO Center= -5.2D-01, 2.4D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.658966 12 N s 15 -8.754151 1 C px
160 6.110091 6 C px 188 -6.011130 7 C s
46 -5.832274 2 C pz 72 5.711495 3 C s
132 -5.313574 5 C py 45 5.238264 2 C py
103 5.152229 4 C py 101 4.997066 4 C s
Vector 125 Occ=0.000000D+00 E= 4.202317D-01
MO Center= 8.6D-01, -2.4D-01, 9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.795872 7 C s 45 -10.804880 2 C py
15 -9.378416 1 C px 101 -9.056815 4 C s
14 -8.963880 1 C s 16 -8.163724 1 C py
131 -7.574254 5 C px 103 -7.520357 4 C py
102 7.132265 4 C px 132 6.364053 5 C py
Vector 126 Occ=0.000000D+00 E= 4.223109D-01
MO Center= -1.7D-02, 3.3D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -7.879766 13 N px 102 7.768974 4 C px
16 -7.637959 1 C py 74 -6.488506 3 C py
188 5.818445 7 C s 72 -5.794173 3 C s
431 -5.483192 18 O s 14 -5.115043 1 C s
257 4.968990 12 N s 101 -4.717469 4 C s
Vector 127 Occ=0.000000D+00 E= 4.303729D-01
MO Center= -1.8D-02, -3.0D-01, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.942750 13 N px 160 8.157774 6 C px
132 -7.753358 5 C py 161 6.253335 6 C py
257 -6.207941 12 N s 131 -6.004183 5 C px
286 -5.932205 13 N s 259 5.859603 12 N py
74 5.414922 3 C py 46 -5.166304 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.317404D-01
MO Center= -6.9D-01, -5.5D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -7.382519 1 C px 188 -7.336588 7 C s
104 -6.125599 4 C pz 160 5.515789 6 C px
44 5.513976 2 C px 45 5.476756 2 C py
75 4.913901 3 C pz 317 4.870445 14 N py
258 -4.833696 12 N px 289 4.449609 13 N pz
Vector 129 Occ=0.000000D+00 E= 4.341327D-01
MO Center= -2.4D-01, 2.3D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.452737 7 C s 45 11.533054 2 C py
103 6.553760 4 C py 43 -6.408735 2 C s
101 5.794602 4 C s 315 5.537710 14 N s
184 -4.870153 7 C s 16 4.606096 1 C py
133 -4.482238 5 C pz 286 -4.366766 13 N s
Vector 130 Occ=0.000000D+00 E= 4.402438D-01
MO Center= 8.2D-01, 6.9D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.675195 7 C s 16 -21.364141 1 C py
101 -15.891843 4 C s 43 10.334528 2 C s
14 -9.584285 1 C s 72 -9.555067 3 C s
102 9.215869 4 C px 74 -8.696945 3 C py
45 -8.335020 2 C py 15 -7.375609 1 C px
Vector 131 Occ=0.000000D+00 E= 4.432838D-01
MO Center= 2.8D-02, 8.7D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -20.931794 1 C py 161 10.001729 6 C py
101 -8.135009 4 C s 257 -7.238078 12 N s
43 6.261252 2 C s 131 5.741507 5 C px
216 5.513558 9 H s 73 5.451586 3 C px
44 -5.437388 2 C px 217 4.830495 9 H s
Vector 132 Occ=0.000000D+00 E= 4.481051D-01
MO Center= -1.9D-01, -4.9D-01, -6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.188252 1 C py 131 10.722122 5 C px
74 -10.151271 3 C py 257 -9.574782 12 N s
188 9.414474 7 C s 160 -9.305874 6 C px
44 -8.030890 2 C px 317 7.900128 14 N py
101 -7.406509 4 C s 287 6.759780 13 N px
Vector 133 Occ=0.000000D+00 E= 4.519682D-01
MO Center= 3.1D-01, -3.5D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.053343 7 C s 15 9.580395 1 C px
45 9.075344 2 C py 160 -7.837139 6 C px
316 7.735962 14 N px 73 -7.678834 3 C px
17 -7.309781 1 C pz 101 6.847885 4 C s
43 -6.792064 2 C s 46 6.258749 2 C pz
Vector 134 Occ=0.000000D+00 E= 4.558671D-01
MO Center= -2.5D-01, 4.1D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -47.049430 7 C s 16 24.241668 1 C py
101 23.475278 4 C s 74 17.793598 3 C py
44 17.068423 2 C px 14 14.492272 1 C s
43 -13.940685 2 C s 72 12.009798 3 C s
45 9.930843 2 C py 104 -9.144947 4 C pz
Vector 135 Occ=0.000000D+00 E= 4.575886D-01
MO Center= 3.9D-02, 1.1D+00, 8.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.935110 7 C s 15 13.685907 1 C px
16 11.158645 1 C py 101 9.031605 4 C s
317 -8.933991 14 N py 72 8.367266 3 C s
102 -8.218728 4 C px 189 -6.965445 7 C px
14 6.964733 1 C s 103 6.937879 4 C py
Vector 136 Occ=0.000000D+00 E= 4.626128D-01
MO Center= -1.1D-01, -7.7D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.494887 1 C px 104 -7.339059 4 C pz
160 -6.985990 6 C px 75 6.859897 3 C pz
162 -6.443001 6 C pz 44 -6.302823 2 C px
133 5.790034 5 C pz 316 4.687449 14 N px
73 4.287532 3 C px 289 4.113025 13 N pz
Vector 137 Occ=0.000000D+00 E= 4.664652D-01
MO Center= -2.2D-01, 4.1D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.827775 7 C s 45 19.547851 2 C py
101 10.001120 4 C s 103 9.647557 4 C py
14 8.377732 1 C s 131 -7.350377 5 C px
161 7.225091 6 C py 190 7.023708 7 C py
317 -6.692126 14 N py 16 6.504444 1 C py
Vector 138 Occ=0.000000D+00 E= 4.694049D-01
MO Center= 5.4D-01, 4.0D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.598309 1 C py 188 -10.162944 7 C s
74 8.191276 3 C py 46 7.575850 2 C pz
17 -7.123280 1 C pz 75 -6.107311 3 C pz
43 -5.988793 2 C s 101 5.868789 4 C s
103 -5.605510 4 C py 162 5.579695 6 C pz
Vector 139 Occ=0.000000D+00 E= 4.761299D-01
MO Center= -4.2D-02, -5.4D-01, -5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.019393 5 C py 161 -11.760917 6 C py
103 -11.564502 4 C py 74 8.120809 3 C py
257 7.439946 12 N s 160 -6.642676 6 C px
286 6.619003 13 N s 287 6.079683 13 N px
45 -6.013963 2 C py 317 5.910694 14 N py
Vector 140 Occ=0.000000D+00 E= 4.808716D-01
MO Center= -6.6D-02, -1.0D+00, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -12.887776 4 C py 132 9.200423 5 C py
288 8.668281 13 N py 74 7.656068 3 C py
315 -7.070986 14 N s 161 -5.972714 6 C py
317 5.855657 14 N py 489 5.670363 20 O s
259 4.822653 12 N py 191 -4.415521 7 C pz
Vector 141 Occ=0.000000D+00 E= 4.883296D-01
MO Center= -2.0D-01, 7.9D-01, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -11.603290 14 N py 161 11.535878 6 C py
132 -10.559158 5 C py 257 9.885086 12 N s
103 6.656407 4 C py 15 5.471325 1 C px
460 4.960394 19 O s 258 -4.884018 12 N px
489 -4.692997 20 O s 39 4.440045 2 C s
Vector 142 Occ=0.000000D+00 E= 4.924650D-01
MO Center= -2.9D-01, 2.3D-01, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.394439 7 C s 160 9.493008 6 C px
15 -9.117403 1 C px 14 -7.398777 1 C s
103 7.307092 4 C py 316 -7.195978 14 N px
287 -7.037077 13 N px 102 6.671403 4 C px
73 6.656284 3 C px 74 -6.528464 3 C py
Vector 143 Occ=0.000000D+00 E= 4.935876D-01
MO Center= -1.3D-01, -8.1D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.884413 4 C py 288 -8.688429 13 N py
431 -8.184769 18 O s 286 7.208168 13 N s
45 5.717925 2 C py 132 -5.395340 5 C py
44 -5.316699 2 C px 97 5.018067 4 C s
131 -4.885250 5 C px 489 -4.484055 20 O s
Vector 144 Occ=0.000000D+00 E= 5.030528D-01
MO Center= -3.0D-01, -1.1D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 17.592439 2 C px 74 15.220852 3 C py
15 -10.816446 1 C px 287 -10.656976 13 N px
103 -8.542523 4 C py 73 -8.225371 3 C px
102 7.710754 4 C px 315 7.528104 14 N s
402 7.254457 17 O s 160 7.213274 6 C px
center of mass
--------------
x = 0.05522121 y = -0.03848575 z = 0.01075920
moments of inertia (a.u.)
------------------
3767.875281920689 -131.221138852573 -589.231829191014
-131.221138852573 3612.270553205438 295.922554625259
-589.231829191014 295.922554625259 6551.122610734197
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.449213 -3.154583 -3.154583 5.859954
1 0 1 0 0.971989 -0.192925 -0.192925 1.357839
1 0 0 1 -0.157329 0.151017 0.151017 -0.459364
2 2 0 0 -104.500344 -864.603485 -864.603485 1624.706626
2 1 1 0 -0.561986 -36.393000 -36.393000 72.224013
2 1 0 1 -4.207482 -154.213515 -154.213515 304.219548
2 0 2 0 -101.652376 -920.417974 -920.417974 1739.183572
2 0 1 1 1.101002 76.033095 76.033095 -150.965188
2 0 0 2 -75.628864 -147.321597 -147.321597 219.014330
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.370731 2.572220 -0.099070 -0.000042 0.002420 -0.003714
2 C -1.895770 1.282776 -0.327902 -0.001999 -0.002170 0.003129
3 C -2.122290 -1.513674 -0.737418 0.000670 0.000479 -0.002607
4 C 0.068147 -2.755851 0.473188 -0.004668 0.002214 0.002556
5 C 2.313004 -1.567912 0.765468 0.001174 -0.000160 -0.001414
6 C 2.556020 1.041899 0.324040 0.003064 -0.001921 -0.000237
7 C 0.540213 5.383102 -0.377729 -0.001106 -0.000478 -0.000755
8 H 2.233046 5.876234 -1.428376 0.001045 -0.000088 0.001652
9 H 0.758088 6.282726 1.467660 0.000698 0.000452 0.000153
10 H -1.145852 6.149350 -1.254384 -0.000352 -0.000265 0.000580
11 H 3.928064 -2.602070 1.460221 0.000096 0.000192 0.000673
12 N -4.230658 2.568470 -0.653183 -0.001229 0.000109 0.000271
13 N -0.147496 -5.352146 1.174648 -0.000693 -0.002908 -0.001369
14 N 5.039815 2.023974 0.584177 -0.000603 0.000107 -0.000518
15 O -5.868653 1.472503 -1.919203 0.001042 0.000917 -0.000619
16 O -4.613498 4.638586 0.320488 -0.000953 -0.000270 -0.000189
17 O 1.688549 -6.433200 2.095884 -0.000103 0.000542 0.000631
18 O -2.199012 -6.378151 0.858607 0.002057 0.001864 0.000343
19 O 5.379064 4.321710 0.771464 -0.000157 0.000645 -0.000109
20 O 6.809533 0.509900 0.644933 -0.000025 -0.000767 0.000114
21 O -2.194749 -2.156396 -3.366753 0.000016 -0.001649 -0.001117
22 H -3.678760 -1.283947 -3.956072 0.001209 0.001557 0.002000
23 H -3.856458 -2.201520 0.145276 0.000862 -0.000823 0.000545
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1083.02 |
----------------------------------------
| WALL | 0.29 | 1085.94 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -960.26017453 -5.3D-04 0.00270 0.00060 0.02676 0.10919 98349.5
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 1.38520 0.00188
2 Stretch 1 6 1.42940 0.00170
3 Stretch 1 7 1.49743 -0.00052
4 Stretch 2 3 1.50040 -0.00034
5 Stretch 2 12 1.42097 0.00142
6 Stretch 3 4 1.47854 -0.00099
7 Stretch 3 21 1.43286 -0.00087
8 Stretch 3 23 1.09216 -0.00022
9 Stretch 4 5 1.35287 0.00117
10 Stretch 4 13 1.42773 0.00028
11 Stretch 5 6 1.40656 -0.00087
12 Stretch 5 11 1.07939 0.00021
13 Stretch 6 14 1.42007 -0.00078
14 Stretch 7 8 1.08613 0.00000
15 Stretch 7 9 1.09250 0.00041
16 Stretch 7 10 1.08429 -0.00006
17 Stretch 12 15 1.23956 -0.00082
18 Stretch 12 16 1.22742 -0.00016
19 Stretch 13 17 1.22838 -0.00008
20 Stretch 13 18 1.22528 -0.00270
21 Stretch 14 19 1.23308 0.00061
22 Stretch 14 20 1.23288 0.00048
23 Stretch 21 22 0.96286 -0.00089
24 Bend 1 2 3 124.58593 -0.00043
25 Bend 1 2 12 121.84468 0.00050
26 Bend 1 6 5 120.55138 -0.00044
27 Bend 1 6 14 123.82426 0.00016
28 Bend 1 7 8 109.78339 -0.00014
29 Bend 1 7 9 110.55756 0.00013
30 Bend 1 7 10 111.36537 -0.00006
31 Bend 2 1 6 115.79204 -0.00058
32 Bend 2 1 7 122.17889 0.00086
33 Bend 2 3 4 108.25655 0.00037
34 Bend 2 3 21 112.11708 -0.00020
35 Bend 2 3 23 109.51556 -0.00015
36 Bend 2 12 15 116.71081 -0.00041
37 Bend 2 12 16 121.33181 0.00079
38 Bend 3 2 12 112.66045 -0.00011
39 Bend 3 4 5 122.09611 0.00064
40 Bend 3 4 13 118.54252 0.00026
41 Bend 3 21 22 102.85695 -0.00212
42 Bend 4 3 21 109.64496 0.00023
43 Bend 4 3 23 108.98067 -0.00052
44 Bend 4 5 6 121.16673 0.00019
45 Bend 4 5 11 119.90808 0.00001
46 Bend 4 13 17 119.21675 -0.00001
47 Bend 4 13 18 117.49921 -0.00043
48 Bend 5 4 13 119.18308 -0.00092
49 Bend 5 6 14 115.33118 0.00027
50 Bend 6 1 7 121.98736 -0.00027
51 Bend 6 5 11 118.81493 -0.00020
52 Bend 6 14 19 120.22588 0.00003
53 Bend 6 14 20 117.88886 -0.00037
54 Bend 8 7 9 105.41572 -0.00053
55 Bend 8 7 10 111.70450 0.00060
56 Bend 9 7 10 107.83728 -0.00001
57 Bend 15 12 16 121.94045 -0.00037
58 Bend 17 13 18 123.27133 0.00043
59 Bend 19 14 20 121.87960 0.00035
60 Bend 21 3 23 108.28301 0.00026
61 Torsion 1 2 3 4 30.23071 0.00041
62 Torsion 1 2 3 21 -90.84649 0.00001
63 Torsion 1 2 3 23 148.93442 -0.00008
64 Torsion 1 2 12 15 148.35915 -0.00086
65 Torsion 1 2 12 16 -33.11004 -0.00031
66 Torsion 1 6 5 4 8.85179 0.00026
67 Torsion 1 6 5 11 -167.32661 0.00026
68 Torsion 1 6 14 19 9.23764 -0.00015
69 Torsion 1 6 14 20 -171.61156 -0.00017
70 Torsion 2 1 6 5 -7.07524 -0.00014
71 Torsion 2 1 6 14 179.43924 -0.00003
72 Torsion 2 1 7 8 -139.70714 -0.00069
73 Torsion 2 1 7 9 104.40554 -0.00003
74 Torsion 2 1 7 10 -15.46228 -0.00007
75 Torsion 2 3 4 5 -27.83835 -0.00071
76 Torsion 2 3 4 13 157.05677 -0.00027
77 Torsion 2 3 21 22 -60.50016 0.00068
78 Torsion 3 2 1 6 -14.23702 -0.00007
79 Torsion 3 2 1 7 163.45672 0.00022
80 Torsion 3 2 12 15 -21.19636 -0.00056
81 Torsion 3 2 12 16 157.33445 -0.00001
82 Torsion 3 4 5 6 10.90785 0.00010
83 Torsion 3 4 5 11 -172.95506 0.00009
84 Torsion 3 4 13 17 177.31518 0.00023
85 Torsion 3 4 13 18 -3.93873 -0.00032
86 Torsion 4 3 2 12 -160.55016 0.00022
87 Torsion 4 3 21 22 179.22637 0.00019
88 Torsion 4 5 6 14 -177.13380 0.00016
89 Torsion 5 4 3 21 94.75784 -0.00058
90 Torsion 5 4 3 23 -146.88078 -0.00045
91 Torsion 5 4 13 17 2.06470 0.00059
92 Torsion 5 4 13 18 -179.18921 0.00003
93 Torsion 5 6 1 7 175.22619 -0.00046
94 Torsion 5 6 14 19 -164.55670 0.00000
95 Torsion 5 6 14 20 14.59410 -0.00001
96 Torsion 6 1 2 12 177.48706 0.00022
97 Torsion 6 1 7 8 37.84453 -0.00039
98 Torsion 6 1 7 9 -78.04279 0.00027
99 Torsion 6 1 7 10 162.08939 0.00024
100 Torsion 6 5 4 13 -174.01761 -0.00029
101 Torsion 7 1 2 12 -4.81921 0.00051
102 Torsion 7 1 6 14 1.74068 -0.00035
103 Torsion 11 5 4 13 2.11949 -0.00029
104 Torsion 11 5 6 14 6.68779 0.00015
105 Torsion 12 2 3 21 78.37264 -0.00019
106 Torsion 12 2 3 23 -41.84645 -0.00028
107 Torsion 13 4 3 21 -80.34704 -0.00014
108 Torsion 13 4 3 23 38.01435 0.00000
109 Torsion 22 21 3 23 60.43315 0.00054
Restricting large step in mode 1 eval= 1.4D-03 step=-3.1D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.17490E-07
Largest S eigenvalue : 5.80630E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.17D-07 9.64D-07 1.13D-06 1.34D-06 3.32D-06 5.81D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 97542.8
Time prior to 1st pass: 97542.8
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685059
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2565278102 -2.23D+03 7.49D-04 2.41D-02 97904.2
d= 0,ls=0.0,diis 2 -960.2604507673 -3.92D-03 9.56D-05 5.68D-04 98246.9
d= 0,ls=0.0,diis 3 -960.2603958760 5.49D-05 5.47D-05 1.58D-03 98589.5
d= 0,ls=0.0,diis 4 -960.2605365761 -1.41D-04 1.89D-05 1.18D-04 98932.0
d= 0,ls=0.0,diis 5 -960.2605471677 -1.06D-05 8.15D-06 1.51D-05 99274.3
d= 0,ls=0.0,diis 6 -960.2605487372 -1.57D-06 3.22D-06 2.15D-06 99617.8
d= 0,ls=0.0,diis 7 -960.2605489814 -2.44D-07 1.09D-06 2.47D-07 99960.1
Total DFT energy = -960.260548981389
One electron energy = -3859.574698162387
Coulomb energy = 1746.863030342727
Exchange-Corr. energy = -120.212981712140
Nuclear repulsion energy = 1272.664100550410
Numeric. integr. density = 125.999956686543
Total iterative time = 2417.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011764D+01
MO Center= 2.9D-01, 2.8D+00, -2.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565130 7 C s 176 0.454887 7 C s
Vector 18 Occ=2.000000D+00 E=-1.146992D+00
MO Center= -2.5D+00, 1.5D+00, -3.6D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.390940 12 N s 365 0.268288 16 O s
336 0.258709 15 O s 369 0.151487 16 O s
340 0.150116 15 O s
Vector 19 Occ=2.000000D+00 E=-1.141707D+00
MO Center= -1.1D-01, -3.1D+00, 6.6D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.393428 13 N s 423 -0.266538 18 O s
394 -0.259372 17 O s 427 -0.150737 18 O s
Vector 20 Occ=2.000000D+00 E=-1.138209D+00
MO Center= 2.9D+00, 1.2D+00, 4.0D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391486 14 N s 452 0.263676 19 O s
481 0.260966 20 O s 456 0.151900 19 O s
Vector 21 Occ=2.000000D+00 E=-9.670672D-01
MO Center= -2.4D+00, 1.3D+00, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.343543 16 O s 336 0.338272 15 O s
369 -0.239885 16 O s 340 0.236769 15 O s
251 -0.158965 12 N py
Vector 22 Occ=2.000000D+00 E=-9.610136D-01
MO Center= -1.4D-01, -3.1D+00, 6.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.353092 17 O s 423 0.346771 18 O s
398 -0.254271 17 O s 427 0.247892 18 O s
279 -0.199223 13 N px
Vector 23 Occ=2.000000D+00 E=-9.551654D-01
MO Center= 3.0D+00, 1.2D+00, 4.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.355967 19 O s 481 0.354946 20 O s
456 -0.258373 19 O s 485 0.253535 20 O s
309 -0.195321 14 N py
Vector 24 Occ=2.000000D+00 E=-9.409686D-01
MO Center= -1.4D+00, -8.8D-01, -1.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.475230 21 O s 514 0.313582 21 O s
64 0.166218 3 C s 506 -0.161080 21 O s
Vector 25 Occ=2.000000D+00 E=-8.114447D-01
MO Center= 3.0D-01, 2.2D-01, 2.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.236999 6 C s 6 -0.216446 1 C s
35 -0.195404 2 C s 122 -0.184471 5 C s
93 -0.176084 4 C s
Vector 26 Occ=2.000000D+00 E=-7.505809D-01
MO Center= -3.6D-01, -3.2D-01, 9.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.257218 4 C s 35 -0.211766 2 C s
122 0.169230 5 C s 6 -0.165498 1 C s
Vector 27 Occ=2.000000D+00 E=-7.380023D-01
MO Center= 5.0D-01, 1.9D-01, 8.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251976 6 C s 35 0.170420 2 C s
93 0.163211 4 C s
Vector 28 Occ=2.000000D+00 E=-6.705102D-01
MO Center= 1.2D-01, 1.6D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.294848 7 C s 6 0.219890 1 C s
Vector 29 Occ=2.000000D+00 E=-6.326202D-01
MO Center= 3.5D-01, -4.9D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.206440 13 N s 307 0.168574 14 N s
122 -0.160628 5 C s
Vector 30 Occ=2.000000D+00 E=-6.099910D-01
MO Center= -2.1D-01, -4.0D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.316373 3 C s 122 0.270222 5 C s
Vector 31 Occ=2.000000D+00 E=-5.748479D-01
MO Center= 9.4D-02, 8.8D-01, -5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.276461 7 C s 6 -0.219167 1 C s
278 -0.152547 13 N s
Vector 32 Occ=2.000000D+00 E=-5.007666D-01
MO Center= -7.0D-01, 1.1D+00, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.232367 12 N s 340 0.210363 15 O s
336 0.193797 15 O s 369 0.183490 16 O s
365 0.179747 16 O s 307 0.168282 14 N s
35 0.160244 2 C s
Vector 33 Occ=2.000000D+00 E=-4.910652D-01
MO Center= 3.3D-01, -6.5D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.178098 14 N s 456 0.177648 19 O s
278 0.175685 13 N s 452 0.166746 19 O s
93 -0.160699 4 C s
Vector 34 Occ=2.000000D+00 E=-4.672892D-01
MO Center= 2.2D-01, -1.6D+00, 4.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.192631 17 O s 427 0.192315 18 O s
394 0.183207 17 O s 423 0.180098 18 O s
278 -0.179038 13 N s 280 0.168332 13 N py
188 0.166240 7 C s 424 -0.150163 18 O px
Vector 35 Occ=2.000000D+00 E=-4.535769D-01
MO Center= -6.4D-01, 5.0D-01, -2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.179235 7 C s 252 0.154094 12 N pz
Vector 36 Occ=2.000000D+00 E=-4.400919D-01
MO Center= 1.1D+00, 1.0D-01, 3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.323124 7 C s 310 -0.222032 14 N pz
16 -0.219475 1 C py 101 -0.153154 4 C s
Vector 37 Occ=2.000000D+00 E=-4.357646D-01
MO Center= -8.3D-01, -8.7D-01, 9.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.216574 13 N pz 252 -0.188555 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.291807D-01
MO Center= -5.4D-02, 8.4D-01, 2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.196296 14 N pz 340 -0.154590 15 O s
252 -0.152401 12 N pz
Vector 39 Occ=2.000000D+00 E=-4.247138D-01
MO Center= 1.8D-01, -2.4D-01, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.137624 17 O s 250 -0.131705 12 N px
308 -0.130180 14 N px 151 -0.129866 6 C s
394 -0.124646 17 O s
Vector 40 Occ=2.000000D+00 E=-4.239829D-01
MO Center= 5.3D-01, 1.5D-01, 9.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.250354 7 C s 485 -0.171076 20 O s
340 -0.157831 15 O s
Vector 41 Occ=2.000000D+00 E=-4.139087D-01
MO Center= 7.5D-02, -8.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.169308 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.082093D-01
MO Center= -1.0D+00, -5.4D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.165085 3 C s 251 0.154454 12 N py
Vector 43 Occ=2.000000D+00 E=-4.062338D-01
MO Center= 8.0D-01, -5.7D-01, 2.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.151607 14 N py
Vector 44 Occ=2.000000D+00 E=-3.828926D-01
MO Center= 6.9D-01, 4.8D-01, 8.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.142144 7 C py 6 0.136366 1 C s
124 -0.134309 5 C py
Vector 45 Occ=2.000000D+00 E=-3.741881D-01
MO Center= -5.2D-01, -9.7D-02, -2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.140838 3 C py 67 -0.130940 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.311518D-01
MO Center= 3.2D-01, 2.4D+00, -6.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.242824 7 C pz 215 -0.209039 9 H s
179 -0.166259 7 C pz 187 -0.160117 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.210387D-01
MO Center= 5.4D-03, 3.2D-01, -4.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.163387 7 C px
Vector 48 Occ=2.000000D+00 E=-3.072865D-01
MO Center= -3.9D-03, 1.0D+00, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.200895 1 C py 188 0.177103 7 C s
182 -0.168717 7 C py
Vector 49 Occ=2.000000D+00 E=-2.952934D-01
MO Center= 1.4D-01, 1.2D+00, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171017 7 C px 225 0.165962 10 H s
Vector 50 Occ=2.000000D+00 E=-2.686927D-01
MO Center= -6.0D-01, -3.3D-01, -5.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.170625 21 O s
Vector 51 Occ=2.000000D+00 E=-2.491511D-01
MO Center= 4.5D-01, 9.0D-02, -2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.184287 6 C pz 125 -0.183562 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.216006D-01
MO Center= -7.1D-01, 5.6D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.202848 16 O px 370 -0.187234 16 O px
337 -0.161355 15 O px 453 0.152175 19 O px
Vector 53 Occ=2.000000D+00 E=-2.146446D-01
MO Center= -2.2D+00, 1.0D+00, -2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.251100 16 O pz 339 -0.241524 15 O pz
372 0.232384 16 O pz 343 -0.224777 15 O pz
44 -0.224155 2 C px 257 -0.199267 12 N s
364 0.169116 16 O pz 335 -0.162213 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.092359D-01
MO Center= -7.5D-01, -9.1D-01, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.183514 17 O py 425 -0.175976 18 O py
257 -0.169775 12 N s 400 -0.165734 17 O py
337 0.164134 15 O px 429 -0.160541 18 O py
341 0.158903 15 O px 188 -0.154588 7 C s
Vector 55 Occ=2.000000D+00 E=-2.080841D-01
MO Center= -2.0D-01, -3.1D+00, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.282803 17 O pz 426 -0.273941 18 O pz
401 0.258117 17 O pz 430 -0.249711 18 O pz
188 0.232504 7 C s 393 0.190147 17 O pz
422 -0.183951 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.063127D-01
MO Center= 2.1D+00, 3.5D-01, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.264353 14 N s 484 -0.217200 20 O pz
488 -0.198356 20 O pz 160 0.178924 6 C px
188 0.167157 7 C s 455 0.161881 19 O pz
453 -0.159765 19 O px 459 0.150054 19 O pz
Vector 57 Occ=2.000000D+00 E=-2.035190D-01
MO Center= 2.4D+00, 8.9D-01, 3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.246173 19 O pz 484 0.229249 20 O pz
459 -0.226652 19 O pz 188 -0.225271 7 C s
488 0.209687 20 O pz 451 -0.165894 19 O pz
482 -0.160491 20 O px 480 0.153661 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.965249D-01
MO Center= -2.0D+00, 1.1D+00, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.300211 16 O px 370 -0.289408 16 O px
338 -0.221896 15 O py 362 -0.203362 16 O px
342 -0.200297 15 O py 334 -0.151737 15 O py
Vector 59 Occ=2.000000D+00 E=-1.907920D-01
MO Center= -5.4D-01, -1.6D+00, -2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.193707 21 O py 516 0.187708 21 O py
426 -0.153350 18 O pz 395 -0.152526 17 O px
Vector 60 Occ=2.000000D+00 E=-1.832872D-01
MO Center= -1.1D-01, -1.7D+00, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.184159 18 O py 287 0.183067 13 N px
396 -0.182688 17 O py 400 -0.182096 17 O py
425 0.182062 18 O py 395 -0.163155 17 O px
431 0.154393 18 O s 132 0.151056 5 C py
Vector 61 Occ=2.000000D+00 E=-1.802631D-01
MO Center= 2.2D+00, 8.8D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.279105 19 O px 457 0.273620 19 O px
483 -0.249975 20 O py 487 -0.221598 20 O py
449 0.189226 19 O px 317 0.184664 14 N py
460 -0.184498 19 O s 479 -0.171644 20 O py
Vector 62 Occ=2.000000D+00 E=-1.739046D-01
MO Center= -3.6D-01, -6.3D-02, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.222996 7 C s 38 0.182213 2 C pz
9 0.174907 1 C pz 516 0.157763 21 O py
45 -0.154018 2 C py 512 0.153689 21 O py
96 -0.153085 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.105980D-01
MO Center= 2.1D-01, 3.1D-02, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.220895 6 C pz 158 -0.218317 6 C pz
38 0.193665 2 C pz 42 0.183091 2 C pz
96 0.169088 4 C pz 100 0.161082 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.790964D-02
MO Center= -8.8D-01, 1.7D-01, 2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.217241 12 N pz 13 0.216426 1 C pz
227 -0.193177 10 H s 252 -0.192311 12 N pz
9 0.189325 1 C pz 17 0.172202 1 C pz
129 -0.166140 5 C pz 372 0.163537 16 O pz
343 0.156001 15 O pz 285 0.154210 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.107843D-02
MO Center= 1.2D+00, -1.7D-01, 3.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.858518 7 C s 16 -0.515790 1 C py
101 -0.387241 4 C s 74 -0.381618 3 C py
547 -0.291245 23 H s 45 -0.290066 2 C py
314 0.279792 14 N pz 14 -0.265589 1 C s
43 0.263416 2 C s 310 0.244964 14 N pz
Vector 66 Occ=0.000000D+00 E= 8.132312D-02
MO Center= -9.5D-04, -1.2D-03, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.704406 3 C pz 227 0.645414 10 H s
537 0.605464 22 H s 74 -0.508244 3 C py
104 -0.500381 4 C pz 547 -0.449314 23 H s
44 0.434158 2 C px 189 0.383200 7 C px
15 -0.363878 1 C px 16 -0.346488 1 C py
Vector 67 Occ=0.000000D+00 E= 9.765515D-02
MO Center= 4.6D-02, 3.1D+00, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.556296 7 C s 101 3.465321 4 C s
45 3.453411 2 C py 43 -3.029306 2 C s
74 2.642541 3 C py 14 2.426573 1 C s
16 2.337921 1 C py 44 2.320416 2 C px
217 1.923506 9 H s 227 1.777240 10 H s
Vector 68 Occ=0.000000D+00 E= 1.127311D-01
MO Center= -1.5D+00, 2.0D-01, -4.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.702282 7 C s 101 6.546157 4 C s
14 5.307107 1 C s 72 5.130417 3 C s
16 3.937953 1 C py 547 -3.886079 23 H s
73 -3.780712 3 C px 102 -3.662793 4 C px
45 3.373294 2 C py 130 2.955685 5 C s
Vector 69 Occ=0.000000D+00 E= 1.188794D-01
MO Center= 3.0D-02, 1.4D+00, 1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.327221 7 C s 217 -3.705636 9 H s
227 3.224843 10 H s 237 -2.587159 11 H s
101 -2.233309 4 C s 191 2.195909 7 C pz
74 -2.121863 3 C py 75 2.032897 3 C pz
16 -1.731165 1 C py 131 1.701056 5 C px
Vector 70 Occ=0.000000D+00 E= 1.254340D-01
MO Center= 1.6D+00, 1.2D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.584478 11 H s 131 3.924605 5 C px
188 -3.486694 7 C s 132 -2.900922 5 C py
207 -2.848565 8 H s 547 2.599112 23 H s
286 2.394918 13 N s 217 2.256002 9 H s
103 2.170883 4 C py 315 1.964023 14 N s
Vector 71 Occ=0.000000D+00 E= 1.357889D-01
MO Center= -1.5D+00, 4.2D-01, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 3.973338 23 H s 227 3.926662 10 H s
188 -3.720152 7 C s 75 -3.478133 3 C pz
16 3.276811 1 C py 74 3.234470 3 C py
217 -2.570561 9 H s 537 -2.440580 22 H s
43 -1.870899 2 C s 104 1.703503 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.403508D-01
MO Center= 2.2D-01, 1.7D+00, -7.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.654660 10 H s 207 -4.411054 8 H s
237 4.345184 11 H s 547 -3.818892 23 H s
189 3.345388 7 C px 131 -3.063340 5 C px
73 -3.056362 3 C px 132 2.415174 5 C py
16 1.803465 1 C py 103 -1.653157 4 C py
Vector 73 Occ=0.000000D+00 E= 1.456424D-01
MO Center= -2.2D-01, 6.0D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.690172 9 H s 227 -2.445314 10 H s
207 -2.421753 8 H s 191 -2.334888 7 C pz
75 1.705585 3 C pz 17 1.643541 1 C pz
188 -1.551058 7 C s 537 1.482397 22 H s
45 1.311333 2 C py 44 1.226759 2 C px
Vector 74 Occ=0.000000D+00 E= 1.526717D-01
MO Center= -4.7D-02, 1.2D+00, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.046165 7 C s 257 -7.875557 12 N s
44 -7.398927 2 C px 43 5.326630 2 C s
315 -4.985103 14 N s 16 -3.827338 1 C py
190 -3.430271 7 C py 101 -3.306263 4 C s
45 -3.240966 2 C py 159 2.930127 6 C s
Vector 75 Occ=0.000000D+00 E= 1.669801D-01
MO Center= 2.0D-01, -1.6D+00, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.046421 13 N s 103 8.846839 4 C py
161 3.881373 6 C py 160 2.875939 6 C px
45 2.777379 2 C py 72 -2.450255 3 C s
237 2.385937 11 H s 132 -2.316004 5 C py
97 -2.166758 4 C s 131 -2.160464 5 C px
Vector 76 Occ=0.000000D+00 E= 1.778991D-01
MO Center= 6.5D-01, 4.9D-01, 3.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.556900 7 C s 44 5.929579 2 C px
101 5.722524 4 C s 160 5.494271 6 C px
315 -5.405530 14 N s 16 5.182244 1 C py
257 4.356022 12 N s 14 4.085679 1 C s
75 -3.459394 3 C pz 74 3.404691 3 C py
Vector 77 Occ=0.000000D+00 E= 1.803874D-01
MO Center= 1.3D-01, -4.9D-02, -7.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.527985 7 C s 16 -10.899197 1 C py
45 -10.228229 2 C py 160 9.858576 6 C px
101 -9.405303 4 C s 257 8.627096 12 N s
14 -8.398670 1 C s 15 -8.354914 1 C px
102 7.358637 4 C px 44 7.107099 2 C px
Vector 78 Occ=0.000000D+00 E= 1.879367D-01
MO Center= -1.7D-01, 8.3D-01, 7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.487375 7 C s 16 7.728538 1 C py
44 7.554482 2 C px 101 7.140814 4 C s
14 5.228479 1 C s 160 4.600891 6 C px
45 4.287195 2 C py 74 4.091049 3 C py
315 -3.909892 14 N s 190 3.824867 7 C py
Vector 79 Occ=0.000000D+00 E= 1.931907D-01
MO Center= 2.2D-01, 4.3D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.784720 7 C s 101 12.010079 4 C s
14 10.897832 1 C s 16 10.205788 1 C py
45 9.029191 2 C py 190 7.610007 7 C py
286 -7.068980 13 N s 72 6.559172 3 C s
46 6.348112 2 C pz 17 -5.911729 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.978854D-01
MO Center= 2.5D-01, 1.0D+00, -2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.113671 4 C py 460 3.495344 19 O s
315 -3.012863 14 N s 547 2.955796 23 H s
191 -2.789401 7 C pz 227 -2.784363 10 H s
286 2.713098 13 N s 161 2.553811 6 C py
237 2.493219 11 H s 317 -2.329780 14 N py
Vector 81 Occ=0.000000D+00 E= 2.083442D-01
MO Center= -6.4D-01, 1.2D+00, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.415801 4 C s 14 -6.012931 1 C s
188 5.981763 7 C s 72 -5.832936 3 C s
73 5.710990 3 C px 207 5.175793 8 H s
190 -4.367321 7 C py 130 -4.006818 5 C s
74 -3.848736 3 C py 46 3.759132 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.168869D-01
MO Center= -2.0D-01, 6.3D-01, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.093245 7 C s 74 -9.885396 3 C py
101 -8.899626 4 C s 16 -7.845162 1 C py
14 -6.824820 1 C s 45 -6.485265 2 C py
43 5.805177 2 C s 217 -5.167853 9 H s
286 4.808634 13 N s 72 -4.637943 3 C s
Vector 83 Occ=0.000000D+00 E= 2.172608D-01
MO Center= -1.1D+00, 1.6D-01, -7.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.410133 7 C s 73 -9.245208 3 C px
101 8.779482 4 C s 14 6.524862 1 C s
547 -6.454019 23 H s 16 5.965603 1 C py
72 5.930946 3 C s 15 5.445677 1 C px
74 4.415469 3 C py 189 -3.951191 7 C px
Vector 84 Occ=0.000000D+00 E= 2.207742D-01
MO Center= -3.5D-01, 1.6D-01, -8.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.612965 7 C s 102 -8.540036 4 C px
101 7.706870 4 C s 160 -7.350663 6 C px
45 7.063174 2 C py 14 7.000190 1 C s
315 6.876274 14 N s 257 -6.563842 12 N s
72 6.408521 3 C s 16 4.663793 1 C py
Vector 85 Occ=0.000000D+00 E= 2.225767D-01
MO Center= 1.0D-01, 9.7D-01, -1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.887469 2 C px 257 9.095360 12 N s
188 -8.986323 7 C s 315 -6.449227 14 N s
344 -5.688980 15 O s 160 5.584955 6 C px
74 5.207674 3 C py 286 -4.828470 13 N s
227 4.437230 10 H s 489 4.174495 20 O s
Vector 86 Occ=0.000000D+00 E= 2.314490D-01
MO Center= 1.5D+00, -6.6D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -7.260038 5 C px 237 7.033266 11 H s
188 5.944013 7 C s 103 -5.885452 4 C py
132 4.863001 5 C py 133 -4.632453 5 C pz
73 -4.536742 3 C px 286 -4.348583 13 N s
45 -3.288782 2 C py 102 2.923752 4 C px
Vector 87 Occ=0.000000D+00 E= 2.366089D-01
MO Center= 5.4D-01, 1.0D+00, 3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.754461 7 C s 101 -9.837966 4 C s
14 -8.612627 1 C s 227 8.487384 10 H s
315 8.001396 14 N s 16 -7.487036 1 C py
74 -7.161844 3 C py 190 -6.901888 7 C py
72 -6.892338 3 C s 15 -6.814218 1 C px
Vector 88 Occ=0.000000D+00 E= 2.397413D-01
MO Center= 5.8D-01, 3.4D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -6.194793 11 H s 188 -6.100102 7 C s
131 5.520576 5 C px 489 -4.788572 20 O s
14 4.634083 1 C s 191 -3.903807 7 C pz
15 3.798360 1 C px 373 3.424698 16 O s
344 -3.296752 15 O s 101 3.150832 4 C s
Vector 89 Occ=0.000000D+00 E= 2.441432D-01
MO Center= -8.2D-01, -6.8D-01, -9.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.576929 7 C s 101 -7.930585 4 C s
257 -7.544275 12 N s 45 -6.755133 2 C py
16 -6.541501 1 C py 344 6.310796 15 O s
75 6.258167 3 C pz 14 -5.812722 1 C s
431 5.219824 18 O s 44 -4.895572 2 C px
Vector 90 Occ=0.000000D+00 E= 2.481274D-01
MO Center= -3.4D-01, -3.0D-01, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.797509 3 C pz 74 9.967848 3 C py
16 7.924879 1 C py 315 7.456202 14 N s
547 6.419819 23 H s 188 -6.360715 7 C s
15 5.281224 1 C px 518 -4.828827 21 O s
45 -4.657653 2 C py 101 4.379019 4 C s
Vector 91 Occ=0.000000D+00 E= 2.522434D-01
MO Center= -1.1D-01, -4.0D-02, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.013409 7 C s 45 15.806594 2 C py
286 14.153532 13 N s 101 11.965591 4 C s
103 10.276561 4 C py 257 -9.911909 12 N s
14 9.174941 1 C s 190 7.346140 7 C py
16 7.031337 1 C py 74 5.823664 3 C py
Vector 92 Occ=0.000000D+00 E= 2.565125D-01
MO Center= -1.0D-01, 4.0D-01, 7.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.463334 7 C s 101 7.794242 4 C s
45 7.415024 2 C py 16 7.229210 1 C py
14 6.267493 1 C s 207 -6.247771 8 H s
189 5.514988 7 C px 102 -5.354974 4 C px
315 -5.319019 14 N s 46 5.089131 2 C pz
Vector 93 Occ=0.000000D+00 E= 2.602173D-01
MO Center= 4.3D-01, 7.7D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -16.972467 1 C py 188 16.227695 7 C s
74 -10.435038 3 C py 101 -9.593690 4 C s
43 8.321937 2 C s 161 7.966960 6 C py
227 -6.946466 10 H s 132 -6.742639 5 C py
14 -6.519334 1 C s 286 6.378595 13 N s
Vector 94 Occ=0.000000D+00 E= 2.656593D-01
MO Center= 2.5D-01, 4.1D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.203021 14 N s 373 7.019340 16 O s
259 -5.721857 12 N py 286 4.830406 13 N s
344 -4.426084 15 O s 133 4.110100 5 C pz
260 -3.965721 12 N pz 162 -3.916179 6 C pz
103 3.635135 4 C py 257 -3.620046 12 N s
Vector 95 Occ=0.000000D+00 E= 2.729547D-01
MO Center= 3.3D-01, 1.3D+00, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.396450 7 C s 74 7.238118 3 C py
315 6.539682 14 N s 73 -6.391072 3 C px
16 5.484175 1 C py 44 5.363852 2 C px
43 -5.119669 2 C s 101 5.058810 4 C s
257 4.901468 12 N s 373 -4.674426 16 O s
Vector 96 Occ=0.000000D+00 E= 2.773711D-01
MO Center= 6.0D-01, 4.7D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.648871 7 C s 45 7.468601 2 C py
489 7.046060 20 O s 131 -6.527394 5 C px
317 6.392061 14 N py 402 6.390827 17 O s
287 -6.048087 13 N px 237 5.447103 11 H s
460 -5.398262 19 O s 101 4.694246 4 C s
Vector 97 Occ=0.000000D+00 E= 2.822707D-01
MO Center= 1.3D-01, -1.7D-02, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.957099 7 C s 315 -11.156612 14 N s
45 -9.385333 2 C py 160 8.382909 6 C px
257 -7.930274 12 N s 489 5.836645 20 O s
287 -5.413724 13 N px 402 5.271339 17 O s
14 -4.811627 1 C s 43 4.680928 2 C s
Vector 98 Occ=0.000000D+00 E= 2.906735D-01
MO Center= -1.4D-01, 6.4D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.359689 7 C s 257 -14.441603 12 N s
16 -14.157851 1 C py 315 -12.255609 14 N s
43 10.823603 2 C s 160 10.376482 6 C px
102 10.305241 4 C px 101 -9.795504 4 C s
15 -8.257128 1 C px 14 -7.888718 1 C s
Vector 99 Occ=0.000000D+00 E= 2.919841D-01
MO Center= 6.1D-01, 5.6D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 14.455565 6 C py 315 -11.563979 14 N s
132 -8.249023 5 C py 460 7.516226 19 O s
317 -7.468401 14 N py 16 -7.455594 1 C py
103 6.375674 4 C py 43 5.562190 2 C s
74 -5.558549 3 C py 73 4.701596 3 C px
Vector 100 Occ=0.000000D+00 E= 2.993830D-01
MO Center= 1.8D-01, 1.0D+00, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.481572 7 C s 16 -15.703894 1 C py
315 -11.287739 14 N s 74 -10.657868 3 C py
43 10.342693 2 C s 17 -9.500779 1 C pz
101 -9.136258 4 C s 44 -8.929066 2 C px
257 -8.624793 12 N s 104 7.902649 4 C pz
Vector 101 Occ=0.000000D+00 E= 3.000298D-01
MO Center= -2.1D-01, 8.0D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.486339 7 C s 286 11.208050 13 N s
45 -10.117943 2 C py 14 -8.683253 1 C s
101 -6.914358 4 C s 190 -5.847813 7 C py
431 -5.588726 18 O s 102 4.449936 4 C px
72 -4.299366 3 C s 16 -4.161464 1 C py
Vector 102 Occ=0.000000D+00 E= 3.030184D-01
MO Center= -1.9D-02, -5.8D-02, -6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.097296 7 C s 286 14.651692 13 N s
103 12.331495 4 C py 44 -10.250696 2 C px
17 9.256674 1 C pz 46 -8.909362 2 C pz
257 -8.835521 12 N s 16 -8.793971 1 C py
101 -8.758023 4 C s 14 -8.723163 1 C s
Vector 103 Occ=0.000000D+00 E= 3.096697D-01
MO Center= 7.2D-01, -3.5D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.069304 14 N s 160 -12.384845 6 C px
287 -9.541269 13 N px 15 9.442472 1 C px
402 8.906561 17 O s 44 -8.597950 2 C px
489 -8.481312 20 O s 188 7.823691 7 C s
317 -6.644512 14 N py 286 -6.217347 13 N s
Vector 104 Occ=0.000000D+00 E= 3.145734D-01
MO Center= -3.8D-01, 5.8D-01, -9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -25.292154 2 C px 257 -20.824851 12 N s
188 20.813797 7 C s 160 -19.091457 6 C px
315 17.782331 14 N s 74 -13.135691 3 C py
101 -12.332693 4 C s 16 -10.151896 1 C py
373 9.262303 16 O s 14 -8.341955 1 C s
Vector 105 Occ=0.000000D+00 E= 3.175073D-01
MO Center= 3.0D-01, 4.1D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.399861 7 C s 14 -17.672378 1 C s
101 -17.582887 4 C s 286 16.329163 13 N s
16 -16.316124 1 C py 45 -14.411295 2 C py
72 -12.442960 3 C s 74 -10.832188 3 C py
190 -9.960200 7 C py 102 9.388981 4 C px
Vector 106 Occ=0.000000D+00 E= 3.263533D-01
MO Center= -1.6D-01, 6.8D-02, 3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.889592 7 C s 45 18.019884 2 C py
103 14.654445 4 C py 101 14.220680 4 C s
16 12.979933 1 C py 286 11.793235 13 N s
14 10.036756 1 C s 257 -8.683196 12 N s
315 -8.175971 14 N s 15 7.854929 1 C px
Vector 107 Occ=0.000000D+00 E= 3.294169D-01
MO Center= -4.3D-01, 1.0D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.909725 7 C s 45 -14.269884 2 C py
103 -13.291321 4 C py 257 12.196085 12 N s
101 -11.207039 4 C s 15 -9.679568 1 C px
161 -9.069769 6 C py 132 8.267878 5 C py
14 -7.748013 1 C s 44 7.107662 2 C px
Vector 108 Occ=0.000000D+00 E= 3.332834D-01
MO Center= -5.2D-02, -1.2D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.256217 12 N s 44 -7.774102 2 C px
160 -7.324129 6 C px 287 6.300519 13 N px
315 6.274482 14 N s 132 6.188161 5 C py
431 4.791564 18 O s 402 -4.738430 17 O s
161 -4.538526 6 C py 227 -4.471494 10 H s
Vector 109 Occ=0.000000D+00 E= 3.378335D-01
MO Center= -2.4D-01, -5.9D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.439653 12 N s 315 -8.109008 14 N s
160 6.284683 6 C px 103 6.193414 4 C py
286 5.530808 13 N s 16 5.500259 1 C py
101 5.372443 4 C s 72 4.524178 3 C s
188 -3.906804 7 C s 74 3.728933 3 C py
Vector 110 Occ=0.000000D+00 E= 3.409284D-01
MO Center= -8.8D-02, 4.0D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.726907 7 C s 315 -8.668117 14 N s
257 -8.152295 12 N s 43 6.847016 2 C s
16 -6.215452 1 C py 161 4.535379 6 C py
160 4.269732 6 C px 44 -4.211812 2 C px
460 4.058109 19 O s 101 -3.820116 4 C s
Vector 111 Occ=0.000000D+00 E= 3.480914D-01
MO Center= 5.5D-01, -4.0D-01, -9.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.075846 7 C s 286 -13.903424 13 N s
16 -12.792506 1 C py 45 -10.855210 2 C py
101 -10.444498 4 C s 103 -9.270508 4 C py
44 -8.684793 2 C px 102 7.328880 4 C px
14 -7.001618 1 C s 43 6.916420 2 C s
Vector 112 Occ=0.000000D+00 E= 3.518077D-01
MO Center= -2.9D-01, 2.6D-04, 6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.547173 7 C s 45 -12.725495 2 C py
15 -10.824203 1 C px 44 9.546274 2 C px
257 8.787182 12 N s 103 -8.348608 4 C py
101 -8.267046 4 C s 14 -7.175795 1 C s
16 -6.593785 1 C py 190 -6.449529 7 C py
Vector 113 Occ=0.000000D+00 E= 3.577764D-01
MO Center= 2.7D-01, 3.6D-02, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.790218 2 C px 15 -8.043933 1 C px
160 7.328818 6 C px 286 6.908378 13 N s
188 -5.255829 7 C s 17 -4.279835 1 C pz
162 3.820143 6 C pz 189 3.713529 7 C px
104 -3.432640 4 C pz 227 3.382970 10 H s
Vector 114 Occ=0.000000D+00 E= 3.650844D-01
MO Center= 5.1D-01, 1.3D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -7.209057 6 C pz 17 6.833680 1 C pz
73 -5.061778 3 C px 315 4.583596 14 N s
16 -4.462301 1 C py 46 -4.115214 2 C pz
68 3.123060 3 C s 259 3.093198 12 N py
133 3.001941 5 C pz 227 -2.779737 10 H s
Vector 115 Occ=0.000000D+00 E= 3.690663D-01
MO Center= -2.3D-01, -2.3D-01, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.595789 7 C s 16 13.953099 1 C py
101 12.427993 4 C s 14 9.212391 1 C s
72 8.351323 3 C s 74 7.895500 3 C py
15 7.385856 1 C px 102 -7.043332 4 C px
45 6.761795 2 C py 43 -6.750351 2 C s
Vector 116 Occ=0.000000D+00 E= 3.732786D-01
MO Center= -2.6D-01, 1.1D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.153477 7 C s 44 -7.968678 2 C px
45 -6.390972 2 C py 286 -4.939847 13 N s
16 -4.775993 1 C py 317 -4.465430 14 N py
131 -4.438019 5 C px 489 -4.394205 20 O s
257 -4.355589 12 N s 101 -4.151827 4 C s
Vector 117 Occ=0.000000D+00 E= 3.786437D-01
MO Center= 6.4D-01, -1.3D-01, -2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.523094 14 N s 188 8.904673 7 C s
45 -7.619280 2 C py 75 -6.040332 3 C pz
161 -5.420561 6 C py 14 -4.888640 1 C s
17 4.089453 1 C pz 104 4.065327 4 C pz
259 3.595376 12 N py 190 -3.490671 7 C py
Vector 118 Occ=0.000000D+00 E= 3.797233D-01
MO Center= -7.4D-02, -3.1D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.246833 7 C s 101 -24.608676 4 C s
16 -23.243347 1 C py 14 -19.695797 1 C s
45 -15.660931 2 C py 72 -15.507499 3 C s
74 -13.324826 3 C py 102 11.191165 4 C px
190 -10.686736 7 C py 130 -10.055155 5 C s
Vector 119 Occ=0.000000D+00 E= 3.889584D-01
MO Center= 1.2D-02, -9.9D-02, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.526883 7 C s 132 10.444563 5 C py
103 -8.454911 4 C py 315 -7.228778 14 N s
74 -7.067817 3 C py 287 6.951917 13 N px
16 -6.401083 1 C py 46 -6.136185 2 C pz
101 -5.944918 4 C s 44 -5.852469 2 C px
Vector 120 Occ=0.000000D+00 E= 3.936723D-01
MO Center= -6.3D-01, -1.4D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.886632 6 C px 15 -10.821797 1 C px
74 -9.703842 3 C py 103 9.504411 4 C py
161 9.439507 6 C py 16 -8.089414 1 C py
132 -7.644852 5 C py 188 7.367230 7 C s
259 -7.221490 12 N py 131 -7.199905 5 C px
Vector 121 Occ=0.000000D+00 E= 4.005846D-01
MO Center= -3.8D-01, -3.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.725656 7 C s 257 11.605683 12 N s
15 9.240092 1 C px 16 8.321419 1 C py
287 6.041070 13 N px 102 -6.037099 4 C px
72 5.605681 3 C s 101 5.486387 4 C s
43 -5.162494 2 C s 131 4.758070 5 C px
Vector 122 Occ=0.000000D+00 E= 4.085549D-01
MO Center= 3.6D-01, 1.8D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.382496 7 C s 45 -10.753463 2 C py
315 8.736640 14 N s 14 -7.932998 1 C s
101 -7.220422 4 C s 259 6.339585 12 N py
73 5.866949 3 C px 68 -5.651426 3 C s
547 5.426309 23 H s 130 -5.124908 5 C s
Vector 123 Occ=0.000000D+00 E= 4.094015D-01
MO Center= -2.7D-01, -1.1D-01, -7.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 7.805716 14 N py 489 5.356263 20 O s
260 5.330762 12 N pz 45 -5.097064 2 C py
46 -5.046631 2 C pz 259 4.809389 12 N py
103 -4.745566 4 C py 132 4.741447 5 C py
287 4.512449 13 N px 373 -4.406723 16 O s
Vector 124 Occ=0.000000D+00 E= 4.156291D-01
MO Center= -3.7D-01, 2.0D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.340409 12 N s 15 7.658961 1 C px
188 7.643174 7 C s 45 -7.163469 2 C py
132 6.503955 5 C py 103 -6.479818 4 C py
46 5.763647 2 C pz 72 -5.697360 3 C s
101 -5.457914 4 C s 160 -5.428240 6 C px
Vector 125 Occ=0.000000D+00 E= 4.195079D-01
MO Center= 9.0D-01, -2.4D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.610495 7 C s 45 10.736862 2 C py
15 10.292545 1 C px 14 9.863264 1 C s
101 9.572092 4 C s 16 9.397782 1 C py
131 7.867258 5 C px 103 6.933598 4 C py
102 -6.857603 4 C px 160 -5.735711 6 C px
Vector 126 Occ=0.000000D+00 E= 4.221586D-01
MO Center= 3.1D-02, 3.6D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 7.768191 13 N px 16 7.342092 1 C py
102 -7.315681 4 C px 74 6.147134 3 C py
188 -6.008644 7 C s 72 5.705752 3 C s
431 5.392560 18 O s 14 5.315667 1 C s
257 -5.299732 12 N s 101 4.534935 4 C s
Vector 127 Occ=0.000000D+00 E= 4.299806D-01
MO Center= -4.9D-02, -2.5D-01, 3.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.509655 13 N px 160 8.008415 6 C px
132 -7.406465 5 C py 257 -7.043635 12 N s
286 -6.021512 13 N s 259 5.984773 12 N py
161 5.905759 6 C py 188 -5.576627 7 C s
101 5.241681 4 C s 74 5.002976 3 C py
Vector 128 Occ=0.000000D+00 E= 4.314798D-01
MO Center= -7.0D-01, -4.3D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.323897 7 C s 15 -7.931277 1 C px
44 6.638944 2 C px 45 6.037702 2 C py
160 5.558588 6 C px 104 -5.513709 4 C pz
317 4.980577 14 N py 258 -4.819021 12 N px
75 4.621662 3 C pz 316 -4.498127 14 N px
Vector 129 Occ=0.000000D+00 E= 4.342561D-01
MO Center= -2.7D-01, -2.9D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.443459 7 C s 45 9.276083 2 C py
103 6.115146 4 C py 104 5.427217 4 C pz
315 5.009555 14 N s 184 -4.561411 7 C s
289 -4.465356 13 N pz 43 -4.446415 2 C s
286 -4.133093 13 N s 133 -4.127752 5 C pz
Vector 130 Occ=0.000000D+00 E= 4.403620D-01
MO Center= 8.2D-01, 7.4D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.578734 7 C s 16 21.613895 1 C py
101 15.507209 4 C s 43 -10.829877 2 C s
14 9.949097 1 C s 45 8.798497 2 C py
72 8.472829 3 C s 102 -8.076035 4 C px
74 7.972713 3 C py 162 7.380730 6 C pz
Vector 131 Occ=0.000000D+00 E= 4.442139D-01
MO Center= 1.2D-01, 8.8D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.180413 1 C py 101 9.533420 4 C s
161 -8.912635 6 C py 257 7.953591 12 N s
131 -7.433021 5 C px 43 -7.078993 2 C s
216 -5.790549 9 H s 44 5.364034 2 C px
72 5.247096 3 C s 217 -5.071245 9 H s
Vector 132 Occ=0.000000D+00 E= 4.474939D-01
MO Center= -2.2D-01, -7.1D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -10.888023 5 C px 160 10.170838 6 C px
74 9.591227 3 C py 257 8.842639 12 N s
44 8.451908 2 C px 287 -7.818729 13 N px
317 -7.665649 14 N py 188 -7.630897 7 C s
161 7.232368 6 C py 16 6.798509 1 C py
Vector 133 Occ=0.000000D+00 E= 4.514406D-01
MO Center= 1.6D-01, -3.9D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.030966 7 C s 45 -9.541936 2 C py
73 8.789827 3 C px 15 -7.420702 1 C px
17 7.243672 1 C pz 101 -6.960045 4 C s
316 -6.733595 14 N px 160 6.625832 6 C px
43 6.452157 2 C s 14 -6.362176 1 C s
Vector 134 Occ=0.000000D+00 E= 4.551299D-01
MO Center= -4.1D-01, 4.1D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.697152 7 C s 16 21.190146 1 C py
101 20.113070 4 C s 44 15.512479 2 C px
74 15.270535 3 C py 14 13.978001 1 C s
43 -11.749302 2 C s 72 10.309103 3 C s
104 -8.358437 4 C pz 45 8.161494 2 C py
Vector 135 Occ=0.000000D+00 E= 4.575719D-01
MO Center= 1.8D-01, 1.1D+00, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.712346 7 C s 15 -13.671734 1 C px
16 -12.541580 1 C py 101 -10.164849 4 C s
317 10.048218 14 N py 72 -7.970462 3 C s
14 -7.830090 1 C s 103 -7.499544 4 C py
489 7.195639 20 O s 102 7.160954 4 C px
Vector 136 Occ=0.000000D+00 E= 4.626621D-01
MO Center= -1.0D-01, -7.2D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -9.738824 1 C px 44 8.188230 2 C px
160 7.976599 6 C px 104 6.670864 4 C pz
75 -6.205557 3 C pz 162 5.698000 6 C pz
316 -5.352937 14 N px 73 -5.201943 3 C px
133 -5.117306 5 C pz 188 4.890868 7 C s
Vector 137 Occ=0.000000D+00 E= 4.677690D-01
MO Center= -2.7D-01, 6.3D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.632401 7 C s 45 19.727372 2 C py
103 10.342584 4 C py 101 8.906299 4 C s
14 8.172623 1 C s 161 8.141450 6 C py
46 -7.460529 2 C pz 131 -7.297638 5 C px
190 7.117700 7 C py 17 5.910182 1 C pz
Vector 138 Occ=0.000000D+00 E= 4.697039D-01
MO Center= 5.2D-01, 3.7D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.006980 7 C s 16 -13.497092 1 C py
74 -9.195075 3 C py 101 -8.664705 4 C s
43 7.194149 2 C s 46 -7.133013 2 C pz
17 7.068605 1 C pz 75 6.929688 3 C pz
162 -5.745888 6 C pz 102 5.592638 4 C px
Vector 139 Occ=0.000000D+00 E= 4.754622D-01
MO Center= -9.4D-02, -5.7D-01, -6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -13.236769 5 C py 103 10.704913 4 C py
161 10.603849 6 C py 74 -8.176424 3 C py
160 6.956732 6 C px 257 -6.730271 12 N s
286 -6.154968 13 N s 316 -5.675700 14 N px
287 -5.666128 13 N px 317 -5.221867 14 N py
Vector 140 Occ=0.000000D+00 E= 4.804963D-01
MO Center= 1.7D-01, -8.9D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -12.401853 4 C py 132 9.479671 5 C py
288 8.378675 13 N py 315 -7.219055 14 N s
317 6.934289 14 N py 489 6.757292 20 O s
161 -6.680364 6 C py 74 6.560055 3 C py
44 -4.846242 2 C px 402 4.791388 17 O s
Vector 141 Occ=0.000000D+00 E= 4.871844D-01
MO Center= -1.8D-01, 6.7D-01, 9.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -11.300930 6 C py 317 11.137610 14 N py
132 9.885531 5 C py 257 -9.137645 12 N s
15 -6.223539 1 C px 103 -5.239462 4 C py
460 -5.017154 19 O s 39 -4.316218 2 C s
489 4.202338 20 O s 258 4.087557 12 N px
Vector 142 Occ=0.000000D+00 E= 4.922561D-01
MO Center= 1.5D-02, -5.3D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.175654 4 C py 188 12.352728 7 C s
74 -9.888430 3 C py 132 -8.375654 5 C py
288 -8.220788 13 N py 431 -8.035303 18 O s
160 8.021969 6 C px 131 -7.605256 5 C px
287 -7.602296 13 N px 102 6.757118 4 C px
Vector 143 Occ=0.000000D+00 E= 4.940479D-01
MO Center= -6.1D-01, 1.1D-01, -3.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.533290 7 C s 15 -8.599412 1 C px
286 -6.435599 13 N s 45 -5.350610 2 C py
489 5.281271 20 O s 101 -5.276739 4 C s
288 5.176886 13 N py 257 -5.056219 12 N s
373 5.019810 16 O s 402 5.017406 17 O s
Vector 144 Occ=0.000000D+00 E= 5.031060D-01
MO Center= -3.3D-01, -1.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.969222 2 C px 74 13.813482 3 C py
15 -12.392395 1 C px 287 -11.899948 13 N px
102 9.486938 4 C px 160 8.531573 6 C px
103 -8.299469 4 C py 402 8.293223 17 O s
73 -8.251898 3 C px 45 -7.679459 2 C py
center of mass
--------------
x = 0.05355124 y = -0.03763670 z = 0.02373981
moments of inertia (a.u.)
------------------
3777.008764587072 -132.555270428104 -613.904062037109
-132.555270428104 3604.676243694818 269.943775814038
-613.904062037109 269.943775814038 6568.827641639102
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.415311 -3.040076 -3.040076 5.664842
1 0 1 0 0.966313 -0.244846 -0.244846 1.456004
1 0 0 1 -0.198573 -0.613245 -0.613245 1.027916
2 2 0 0 -104.564678 -864.902278 -864.902278 1625.239878
2 1 1 0 -0.589142 -36.815505 -36.815505 73.041869
2 1 0 1 -4.539005 -160.525420 -160.525420 316.511834
2 0 2 0 -101.903219 -924.741085 -924.741085 1747.578950
2 0 1 1 0.654932 69.707371 69.707371 -138.759810
2 0 0 2 -75.504316 -145.252214 -145.252214 215.000111
Line search:
step= 1.00 grad=-5.8D-04 hess= 2.1D-04 energy= -960.260549 mode=downhill
new step= 1.41 predicted energy= -960.260583
--------
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 C 6.0000 0.20044160 1.35978832 -0.05640429
2 C 6.0000 -0.99819505 0.68041976 -0.19150927
3 C 6.0000 -1.13051129 -0.80091996 -0.38115639
4 C 6.0000 0.04636279 -1.46547549 0.22092452
5 C 6.0000 1.22735505 -0.83111831 0.39969619
6 C 6.0000 1.34912054 0.55520887 0.20140268
7 C 6.0000 0.29560480 2.84169225 -0.24989045
8 H 1.0000 1.19667266 3.07903223 -0.80980396
9 H 1.0000 0.42536727 3.34580670 0.71087032
10 H 1.0000 -0.59566175 3.23911316 -0.72144082
11 H 1.0000 2.08650324 -1.38129555 0.75172178
12 N 7.0000 -2.23523082 1.36523021 -0.32979244
13 N 7.0000 -0.06253029 -2.84271140 0.58388214
14 N 7.0000 2.65640961 1.08292258 0.37781080
15 O 8.0000 -3.13214999 0.76870916 -0.94282478
16 O 8.0000 -2.41350868 2.47553780 0.16612969
17 O 8.0000 0.92302177 -3.41931596 1.03777873
18 O 8.0000 -1.15431571 -3.38391483 0.43867541
19 O 8.0000 2.81884993 2.29950419 0.48924032
20 O 8.0000 3.60332745 0.29487425 0.43671312
21 O 8.0000 -1.21854323 -1.15288022 -1.77411200
22 H 1.0000 -1.99403526 -0.66765823 -2.07910487
23 H 1.0000 -2.03666234 -1.15667323 0.11565038
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.5320523053
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.5694883114 1.5006366169 1.6296584366
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.09049E-07
Largest S eigenvalue : 5.78483E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.09D-07 9.49D-07 1.10D-06 1.29D-06 3.24D-06 5.78D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 99964.4
Time prior to 1st pass: 99964.4
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685049
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2599251466 -2.23D+03 3.06D-04 3.94D-03100311.1
d= 0,ls=0.0,diis 2 -960.2605671147 -6.42D-04 3.81D-05 9.08D-05100674.6
d= 0,ls=0.0,diis 3 -960.2605591121 8.00D-06 2.17D-05 2.46D-04101037.3
d= 0,ls=0.0,diis 4 -960.2605810771 -2.20D-05 7.52D-06 1.92D-05101400.5
d= 0,ls=0.0,diis 5 -960.2605828159 -1.74D-06 3.28D-06 2.37D-06101763.9
d= 0,ls=0.0,diis 6 -960.2605830576 -2.42D-07 1.32D-06 3.79D-07102126.8
Total DFT energy = -960.260583057579
One electron energy = -3859.309646293390
Coulomb energy = 1746.728756772740
Exchange-Corr. energy = -120.211745842196
Nuclear repulsion energy = 1272.532052305266
Numeric. integr. density = 125.999954314358
Total iterative time = 2162.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011776D+01
MO Center= 3.0D-01, 2.8D+00, -2.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565130 7 C s 176 0.454887 7 C s
Vector 18 Occ=2.000000D+00 E=-1.146549D+00
MO Center= -2.5D+00, 1.5D+00, -3.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.391051 12 N s 365 0.267770 16 O s
336 0.259078 15 O s 369 0.151307 16 O s
340 0.150321 15 O s
Vector 19 Occ=2.000000D+00 E=-1.141514D+00
MO Center= -9.8D-02, -3.1D+00, 6.5D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.393453 13 N s 423 -0.266132 18 O s
394 -0.259695 17 O s 427 -0.150525 18 O s
Vector 20 Occ=2.000000D+00 E=-1.138401D+00
MO Center= 2.9D+00, 1.2D+00, 4.2D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391410 14 N s 452 -0.263981 19 O s
481 -0.260614 20 O s 456 -0.151927 19 O s
Vector 21 Occ=2.000000D+00 E=-9.666712D-01
MO Center= -2.4D+00, 1.3D+00, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.343841 16 O s 336 -0.337913 15 O s
369 0.240539 16 O s 340 -0.237053 15 O s
251 0.159732 12 N py
Vector 22 Occ=2.000000D+00 E=-9.609660D-01
MO Center= -1.4D-01, -3.1D+00, 6.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.352638 17 O s 423 0.347131 18 O s
398 -0.253970 17 O s 427 0.248068 18 O s
279 -0.199568 13 N px
Vector 23 Occ=2.000000D+00 E=-9.552296D-01
MO Center= 3.0D+00, 1.2D+00, 4.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.355634 19 O s 481 -0.355299 20 O s
456 0.258083 19 O s 485 -0.253847 20 O s
309 0.194973 14 N py
Vector 24 Occ=2.000000D+00 E=-9.402128D-01
MO Center= -1.4D+00, -8.8D-01, -1.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.475910 21 O s 514 0.314511 21 O s
64 0.166351 3 C s 506 -0.161316 21 O s
Vector 25 Occ=2.000000D+00 E=-8.116363D-01
MO Center= 3.0D-01, 2.2D-01, 2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.237602 6 C s 6 0.216610 1 C s
35 0.194980 2 C s 122 0.184611 5 C s
93 0.175749 4 C s
Vector 26 Occ=2.000000D+00 E=-7.506850D-01
MO Center= -3.5D-01, -3.3D-01, 9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.257810 4 C s 35 0.211352 2 C s
122 -0.169264 5 C s 6 0.166028 1 C s
Vector 27 Occ=2.000000D+00 E=-7.381313D-01
MO Center= 4.9D-01, 1.9D-01, 8.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251745 6 C s 35 0.171351 2 C s
93 0.162737 4 C s
Vector 28 Occ=2.000000D+00 E=-6.705531D-01
MO Center= 1.2D-01, 1.6D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.294868 7 C s 6 0.219585 1 C s
Vector 29 Occ=2.000000D+00 E=-6.326643D-01
MO Center= 3.5D-01, -4.9D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.206453 13 N s 307 0.168934 14 N s
122 -0.161102 5 C s
Vector 30 Occ=2.000000D+00 E=-6.101356D-01
MO Center= -2.2D-01, -3.9D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.316576 3 C s 122 -0.269626 5 C s
Vector 31 Occ=2.000000D+00 E=-5.749615D-01
MO Center= 9.8D-02, 8.8D-01, -5.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.276679 7 C s 6 -0.219005 1 C s
278 -0.152696 13 N s
Vector 32 Occ=2.000000D+00 E=-5.007542D-01
MO Center= -6.6D-01, 1.1D+00, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.231567 12 N s 340 -0.209551 15 O s
336 -0.193087 15 O s 369 -0.182031 16 O s
365 -0.178118 16 O s 307 -0.170199 14 N s
35 -0.160254 2 C s
Vector 33 Occ=2.000000D+00 E=-4.910770D-01
MO Center= 3.1D-01, -7.7D-02, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.176777 13 N s 456 -0.176743 19 O s
307 0.176230 14 N s 452 -0.165729 19 O s
93 0.161332 4 C s
Vector 34 Occ=2.000000D+00 E=-4.672985D-01
MO Center= 2.3D-01, -1.6D+00, 4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.191889 17 O s 427 -0.191411 18 O s
394 -0.182242 17 O s 423 -0.179232 18 O s
278 0.178084 13 N s 280 -0.167995 13 N py
188 -0.166182 7 C s
Vector 35 Occ=2.000000D+00 E=-4.533945D-01
MO Center= -6.4D-01, 4.9D-01, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.181066 7 C s 252 -0.153689 12 N pz
Vector 36 Occ=2.000000D+00 E=-4.400643D-01
MO Center= 1.2D+00, 1.5D-01, 3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.335911 7 C s 16 -0.224446 1 C py
310 -0.224318 14 N pz 101 -0.156484 4 C s
Vector 37 Occ=2.000000D+00 E=-4.356858D-01
MO Center= -8.5D-01, -9.1D-01, 1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.219414 13 N pz 252 -0.188851 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.291750D-01
MO Center= 8.6D-02, 8.5D-01, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.200769 14 N pz 252 -0.150156 12 N pz
Vector 39 Occ=2.000000D+00 E=-4.248585D-01
MO Center= 2.5D-01, -2.6D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.140483 17 O s 308 0.136471 14 N px
151 0.129977 6 C s 394 0.127296 17 O s
Vector 40 Occ=2.000000D+00 E=-4.240463D-01
MO Center= 3.2D-01, 1.6D-01, 5.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.258189 7 C s 340 0.166485 15 O s
485 0.164618 20 O s 16 0.154638 1 C py
Vector 41 Occ=2.000000D+00 E=-4.140152D-01
MO Center= 7.4D-02, -8.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.168759 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.080802D-01
MO Center= -8.4D-01, -6.2D-01, -8.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.151806 3 C s 279 -0.150747 13 N px
Vector 43 Occ=2.000000D+00 E=-4.061484D-01
MO Center= 5.9D-01, -4.7D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.147716 14 N py 456 0.144963 19 O s
Vector 44 Occ=2.000000D+00 E=-3.829208D-01
MO Center= 7.0D-01, 4.7D-01, 8.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.141135 7 C py 6 0.135857 1 C s
124 -0.135612 5 C py
Vector 45 Occ=2.000000D+00 E=-3.742048D-01
MO Center= -5.4D-01, -1.0D-01, -2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.140401 3 C py 67 -0.132659 3 C pz
Vector 46 Occ=2.000000D+00 E=-3.310641D-01
MO Center= 3.3D-01, 2.4D+00, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.240584 7 C pz 215 0.208590 9 H s
179 0.164743 7 C pz 187 0.158570 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.210091D-01
MO Center= 4.6D-03, 3.5D-01, -4.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.164982 7 C px
Vector 48 Occ=2.000000D+00 E=-3.074619D-01
MO Center= -2.9D-03, 1.1D+00, -3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.199878 1 C py 188 0.176272 7 C s
182 -0.166235 7 C py
Vector 49 Occ=2.000000D+00 E=-2.953765D-01
MO Center= 1.5D-01, 1.2D+00, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.169128 7 C px 225 -0.165036 10 H s
Vector 50 Occ=2.000000D+00 E=-2.686750D-01
MO Center= -6.1D-01, -3.3D-01, -5.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.172145 21 O s
Vector 51 Occ=2.000000D+00 E=-2.491570D-01
MO Center= 4.6D-01, 8.5D-02, -2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.184454 6 C pz 125 0.184443 5 C pz
Vector 52 Occ=2.000000D+00 E=-2.214740D-01
MO Center= -6.6D-01, 5.6D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.201564 16 O px 370 0.186120 16 O px
337 0.160785 15 O px 453 -0.153788 19 O px
Vector 53 Occ=2.000000D+00 E=-2.144284D-01
MO Center= -2.1D+00, 1.0D+00, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.251175 16 O pz 339 0.242710 15 O pz
372 -0.232321 16 O pz 343 0.225793 15 O pz
44 0.220238 2 C px 257 0.194384 12 N s
364 -0.169173 16 O pz 335 0.163023 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.091641D-01
MO Center= -7.5D-01, -8.3D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.178961 17 O py 257 -0.175269 12 N s
425 -0.173260 18 O py 337 0.166009 15 O px
400 -0.161589 17 O py 341 0.160329 15 O px
429 -0.158158 18 O py 188 -0.154660 7 C s
44 -0.151878 2 C px
Vector 55 Occ=2.000000D+00 E=-2.081484D-01
MO Center= -1.9D-01, -3.1D+00, 6.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.284070 17 O pz 426 -0.274783 18 O pz
401 0.259379 17 O pz 430 -0.250369 18 O pz
188 0.221100 7 C s 393 0.191010 17 O pz
422 -0.184512 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.064335D-01
MO Center= 2.1D+00, 3.0D-01, 4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.261381 14 N s 484 0.216786 20 O pz
488 0.197998 20 O pz 160 -0.175740 6 C px
455 -0.159322 19 O pz 453 0.157985 19 O px
188 -0.155784 7 C s
Vector 57 Occ=2.000000D+00 E=-2.035889D-01
MO Center= 2.4D+00, 9.0D-01, 3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.246650 19 O pz 484 0.228536 20 O pz
459 -0.227068 19 O pz 188 -0.214448 7 C s
488 0.209080 20 O pz 451 -0.166227 19 O pz
482 -0.160334 20 O px 480 0.153170 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.961993D-01
MO Center= -2.0D+00, 1.1D+00, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.300388 16 O px 370 -0.289503 16 O px
338 -0.224108 15 O py 362 -0.203496 16 O px
342 -0.202327 15 O py 334 -0.153277 15 O py
Vector 59 Occ=2.000000D+00 E=-1.907032D-01
MO Center= -5.3D-01, -1.6D+00, -2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.189545 21 O py 516 0.183657 21 O py
395 -0.153389 17 O px 426 -0.151719 18 O pz
Vector 60 Occ=2.000000D+00 E=-1.834037D-01
MO Center= -1.0D-01, -1.6D+00, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.184286 13 N px 429 -0.182864 18 O py
396 0.180697 17 O py 425 -0.180641 18 O py
400 0.180267 17 O py 395 0.160931 17 O px
431 -0.154870 18 O s 132 -0.154312 5 C py
Vector 61 Occ=2.000000D+00 E=-1.803770D-01
MO Center= 2.2D+00, 8.7D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.277700 19 O px 457 0.272108 19 O px
483 -0.249714 20 O py 487 -0.221567 20 O py
449 0.188284 19 O px 460 -0.183877 19 O s
317 0.183289 14 N py 479 -0.171450 20 O py
Vector 62 Occ=2.000000D+00 E=-1.741258D-01
MO Center= -3.6D-01, -6.8D-02, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.216253 7 C s 38 -0.181548 2 C pz
9 -0.173904 1 C pz 516 -0.156618 21 O py
96 0.153308 4 C pz 45 0.153259 2 C py
512 -0.152604 21 O py
Vector 63 Occ=2.000000D+00 E=-1.106351D-01
MO Center= 2.0D-01, 3.2D-02, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.220192 6 C pz 158 0.217217 6 C pz
38 -0.194036 2 C pz 42 -0.183900 2 C pz
96 -0.169286 4 C pz 100 -0.161041 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.768355D-02
MO Center= -8.7D-01, 1.5D-01, 2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.218072 12 N pz 13 0.216333 1 C pz
252 -0.192897 12 N pz 227 -0.192613 10 H s
9 0.189375 1 C pz 17 0.170444 1 C pz
129 -0.166796 5 C pz 372 0.163839 16 O pz
343 0.156835 15 O pz 285 0.155650 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.094144D-02
MO Center= 1.2D+00, -1.6D-01, 3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.846844 7 C s 16 0.506964 1 C py
101 0.375261 4 C s 74 0.366451 3 C py
547 0.287176 23 H s 314 -0.279926 14 N pz
45 0.277765 2 C py 14 0.268445 1 C s
43 -0.251470 2 C s 310 -0.245048 14 N pz
Vector 66 Occ=0.000000D+00 E= 8.141006D-02
MO Center= -9.3D-03, -6.0D-03, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.700711 3 C pz 227 0.654107 10 H s
537 0.615625 22 H s 104 -0.508046 4 C pz
74 -0.477933 3 C py 44 0.463096 2 C px
547 -0.431937 23 H s 189 0.381223 7 C px
15 -0.351860 1 C px 16 -0.317065 1 C py
Vector 67 Occ=0.000000D+00 E= 9.762749D-02
MO Center= 7.0D-02, 3.1D+00, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.898954 7 C s 101 -3.543935 4 C s
45 -3.454668 2 C py 43 3.043301 2 C s
74 -2.651541 3 C py 14 -2.617082 1 C s
16 -2.499474 1 C py 44 -2.394703 2 C px
217 -1.906424 9 H s 207 -1.792954 8 H s
Vector 68 Occ=0.000000D+00 E= 1.127673D-01
MO Center= -1.5D+00, 1.9D-01, -4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.888181 7 C s 101 -6.533967 4 C s
14 -5.460711 1 C s 72 -5.111729 3 C s
16 -4.024751 1 C py 547 3.902901 23 H s
73 3.766638 3 C px 102 3.562954 4 C px
45 -3.282175 2 C py 130 -2.907371 5 C s
Vector 69 Occ=0.000000D+00 E= 1.188347D-01
MO Center= 5.6D-03, 1.4D+00, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.592274 7 C s 217 3.685557 9 H s
227 -3.198010 10 H s 237 2.595038 11 H s
101 2.330156 4 C s 191 -2.182570 7 C pz
74 2.152043 3 C py 75 -2.059270 3 C pz
16 1.810702 1 C py 537 -1.731196 22 H s
Vector 70 Occ=0.000000D+00 E= 1.253821D-01
MO Center= 1.6D+00, 1.8D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.530361 11 H s 131 3.869678 5 C px
188 -3.499859 7 C s 132 -2.881468 5 C py
207 -2.879511 8 H s 547 2.571701 23 H s
286 2.371340 13 N s 217 2.280629 9 H s
103 2.151647 4 C py 315 1.910656 14 N s
Vector 71 Occ=0.000000D+00 E= 1.359406D-01
MO Center= -1.5D+00, 4.5D-01, -4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.003515 10 H s 547 3.923026 23 H s
188 -3.535943 7 C s 75 -3.481604 3 C pz
16 3.234303 1 C py 74 3.142639 3 C py
217 -2.602271 9 H s 537 -2.437650 22 H s
43 -1.777659 2 C s 104 1.760665 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.401547D-01
MO Center= 2.2D-01, 1.7D+00, -7.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.658418 10 H s 237 4.396587 11 H s
207 -4.385039 8 H s 547 -3.819237 23 H s
189 3.365218 7 C px 131 -3.107124 5 C px
73 -3.061533 3 C px 132 2.434431 5 C py
16 1.834868 1 C py 103 -1.639597 4 C py
Vector 73 Occ=0.000000D+00 E= 1.455670D-01
MO Center= -2.0D-01, 6.1D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.671510 9 H s 207 2.460847 8 H s
227 2.433978 10 H s 191 2.321092 7 C pz
75 -1.682075 3 C pz 17 -1.632179 1 C pz
537 -1.456972 22 H s 188 1.305327 7 C s
45 -1.239125 2 C py 44 -1.154611 2 C px
Vector 74 Occ=0.000000D+00 E= 1.525177D-01
MO Center= -5.6D-02, 1.2D+00, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.618523 7 C s 257 -7.934639 12 N s
44 -7.515278 2 C px 43 5.378771 2 C s
315 -5.059068 14 N s 16 -4.083094 1 C py
190 -3.552539 7 C py 101 -3.449216 4 C s
45 -3.286907 2 C py 14 -2.929153 1 C s
Vector 75 Occ=0.000000D+00 E= 1.670083D-01
MO Center= 2.2D-01, -1.6D+00, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.081618 13 N s 103 -8.843011 4 C py
161 -3.858483 6 C py 45 -2.832228 2 C py
160 -2.811742 6 C px 72 2.487328 3 C s
237 -2.412206 11 H s 132 2.312630 5 C py
97 2.157228 4 C s 131 2.155031 5 C px
Vector 76 Occ=0.000000D+00 E= 1.779370D-01
MO Center= 6.9D-01, 4.6D-01, 4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.347451 7 C s 101 5.990810 4 C s
44 5.849523 2 C px 16 5.557147 1 C py
315 -5.475376 14 N s 160 5.461072 6 C px
14 4.496042 1 C s 257 4.097429 12 N s
74 3.438318 3 C py 75 -3.422076 3 C pz
Vector 77 Occ=0.000000D+00 E= 1.804974D-01
MO Center= 1.1D-01, -2.7D-02, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.714154 7 C s 16 -11.031536 1 C py
45 -10.096763 2 C py 160 9.970321 6 C px
101 -9.405012 4 C s 257 8.859948 12 N s
14 -8.601209 1 C s 15 -8.286148 1 C px
44 7.273531 2 C px 102 7.239951 4 C px
Vector 78 Occ=0.000000D+00 E= 1.877426D-01
MO Center= -1.7D-01, 8.6D-01, 7.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.101363 7 C s 16 7.827621 1 C py
44 7.601453 2 C px 101 7.264620 4 C s
14 5.595072 1 C s 160 4.583909 6 C px
45 4.427919 2 C py 190 3.972618 7 C py
74 3.966616 3 C py 315 -3.924544 14 N s
Vector 79 Occ=0.000000D+00 E= 1.931476D-01
MO Center= 2.0D-01, 4.1D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.243572 7 C s 101 12.006084 4 C s
14 11.221380 1 C s 16 10.314441 1 C py
45 8.927455 2 C py 190 7.644607 7 C py
286 -7.126083 13 N s 72 6.593864 3 C s
46 6.381840 2 C pz 17 -6.094820 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.978196D-01
MO Center= 2.3D-01, 9.9D-01, -3.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 4.010120 4 C py 460 3.455445 19 O s
315 -3.054009 14 N s 547 2.961338 23 H s
191 -2.749086 7 C pz 227 -2.696729 10 H s
286 2.560475 13 N s 237 2.498980 11 H s
161 2.478493 6 C py 317 -2.279302 14 N py
Vector 81 Occ=0.000000D+00 E= 2.084099D-01
MO Center= -6.1D-01, 1.3D+00, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.108962 4 C s 14 -5.873844 1 C s
72 -5.638433 3 C s 73 5.625981 3 C px
188 5.527767 7 C s 207 5.211349 8 H s
190 -4.252253 7 C py 130 -3.900362 5 C s
46 3.866689 2 C pz 547 3.591016 23 H s
Vector 82 Occ=0.000000D+00 E= 2.170025D-01
MO Center= -3.5D-01, 6.5D-01, 4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.094166 7 C s 74 -8.979542 3 C py
101 -7.577312 4 C s 16 -7.021761 1 C py
14 -6.066856 1 C s 45 -5.978074 2 C py
286 5.381270 13 N s 43 5.188264 2 C s
217 -5.104599 9 H s 547 -4.480546 23 H s
Vector 83 Occ=0.000000D+00 E= 2.174046D-01
MO Center= -8.1D-01, 2.8D-01, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.128119 7 C s 101 9.980555 4 C s
73 -9.003518 3 C px 14 7.669545 1 C s
16 7.107140 1 C py 72 6.501743 3 C s
74 5.860653 3 C py 547 -5.706033 23 H s
15 5.589866 1 C px 43 -4.613905 2 C s
Vector 84 Occ=0.000000D+00 E= 2.207344D-01
MO Center= -4.2D-01, -5.4D-05, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.613970 7 C s 102 -8.558452 4 C px
101 7.819409 4 C s 160 -7.714798 6 C px
14 7.293042 1 C s 315 7.059222 14 N s
45 7.058955 2 C py 257 -6.695804 12 N s
72 6.557542 3 C s 16 4.879582 1 C py
Vector 85 Occ=0.000000D+00 E= 2.225692D-01
MO Center= 1.5D-01, 1.0D+00, -1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.734782 2 C px 188 -9.582377 7 C s
257 8.745544 12 N s 315 -6.150627 14 N s
344 -5.687784 15 O s 160 5.312351 6 C px
74 4.974652 3 C py 286 -4.687305 13 N s
227 4.462972 10 H s 489 4.166071 20 O s
Vector 86 Occ=0.000000D+00 E= 2.312958D-01
MO Center= 1.4D+00, -6.5D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.230881 5 C px 237 -6.983293 11 H s
103 5.752012 4 C py 188 -4.844821 7 C s
132 -4.839915 5 C py 73 4.656074 3 C px
133 4.497529 5 C pz 286 4.199925 13 N s
45 2.929094 2 C py 130 2.685549 5 C s
Vector 87 Occ=0.000000D+00 E= 2.365424D-01
MO Center= 4.4D-01, 1.1D+00, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.424483 7 C s 101 10.103418 4 C s
14 9.113067 1 C s 227 -8.637179 10 H s
16 8.012246 1 C py 315 -7.652629 14 N s
74 7.440394 3 C py 190 7.157241 7 C py
72 6.998805 3 C s 15 6.961389 1 C px
Vector 88 Occ=0.000000D+00 E= 2.400276D-01
MO Center= 6.2D-01, 3.1D-01, -2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -6.232043 11 H s 188 -5.934003 7 C s
131 5.600724 5 C px 489 -4.844870 20 O s
14 4.517488 1 C s 191 -3.776403 7 C pz
15 3.611422 1 C px 373 3.502363 16 O s
315 3.402679 14 N s 160 -3.171489 6 C px
Vector 89 Occ=0.000000D+00 E= 2.440131D-01
MO Center= -8.1D-01, -7.0D-01, -9.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.188178 7 C s 101 7.609271 4 C s
257 7.431297 12 N s 16 6.490033 1 C py
45 6.440336 2 C py 344 -6.427645 15 O s
75 -6.373695 3 C pz 14 5.801955 1 C s
431 -5.195778 18 O s 44 4.835049 2 C px
Vector 90 Occ=0.000000D+00 E= 2.479887D-01
MO Center= -3.2D-01, -2.8D-01, -4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 10.846215 3 C pz 74 -9.624131 3 C py
16 -7.788134 1 C py 315 -7.504245 14 N s
547 -6.229658 23 H s 188 6.029864 7 C s
15 -5.128179 1 C px 518 4.851016 21 O s
45 4.749393 2 C py 104 -4.570015 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.522087D-01
MO Center= -5.5D-02, -1.0D-01, 2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.404179 7 C s 45 -16.089571 2 C py
286 -14.489345 13 N s 101 -11.888488 4 C s
103 -10.658224 4 C py 257 9.923541 12 N s
14 -9.558170 1 C s 190 -7.590718 7 C py
16 -6.837807 1 C py 72 -5.807167 3 C s
Vector 92 Occ=0.000000D+00 E= 2.563116D-01
MO Center= -8.6D-02, 4.4D-01, -2.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.638578 7 C s 16 7.667446 1 C py
101 7.505187 4 C s 207 -6.486512 8 H s
45 6.465654 2 C py 14 6.166313 1 C s
189 5.686950 7 C px 46 5.222306 2 C pz
102 -5.203296 4 C px 72 4.820095 3 C s
Vector 93 Occ=0.000000D+00 E= 2.598999D-01
MO Center= 4.1D-01, 7.9D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -16.817941 1 C py 188 16.538738 7 C s
74 -10.306776 3 C py 101 -9.425481 4 C s
43 8.200924 2 C s 161 7.812411 6 C py
227 -6.972091 10 H s 14 -6.678915 1 C s
132 -6.612755 5 C py 315 -6.523715 14 N s
Vector 94 Occ=0.000000D+00 E= 2.657212D-01
MO Center= 2.5D-01, 3.7D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.010105 14 N s 373 7.027292 16 O s
259 -5.821341 12 N py 286 4.971144 13 N s
344 -4.450153 15 O s 133 4.146447 5 C pz
162 -4.000942 6 C pz 260 -3.927515 12 N pz
103 3.792165 4 C py 257 -3.608937 12 N s
Vector 95 Occ=0.000000D+00 E= 2.732744D-01
MO Center= 3.4D-01, 1.3D+00, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.386492 7 C s 74 -6.979406 3 C py
315 -6.973763 14 N s 73 6.343538 3 C px
16 -5.295535 1 C py 43 5.066333 2 C s
44 -5.001725 2 C px 101 -4.856279 4 C s
257 -4.726900 12 N s 373 4.643638 16 O s
Vector 96 Occ=0.000000D+00 E= 2.777261D-01
MO Center= 5.9D-01, 4.3D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.943205 7 C s 45 -7.063113 2 C py
489 -7.037120 20 O s 131 6.703933 5 C px
402 -6.616678 17 O s 287 6.338366 13 N px
317 -6.289610 14 N py 237 -5.461650 11 H s
460 5.249215 19 O s 286 4.419700 13 N s
Vector 97 Occ=0.000000D+00 E= 2.821913D-01
MO Center= 1.0D-01, 6.5D-02, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.951617 7 C s 315 12.099155 14 N s
45 9.431121 2 C py 160 -8.766282 6 C px
257 8.498912 12 N s 489 -5.512991 20 O s
287 5.418203 13 N px 43 -5.277815 2 C s
402 -5.187900 17 O s 14 5.165245 1 C s
Vector 98 Occ=0.000000D+00 E= 2.903785D-01
MO Center= 3.4D-02, 6.2D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.086753 7 C s 16 -15.432775 1 C py
315 -13.992823 14 N s 257 -13.067319 12 N s
43 11.339278 2 C s 160 10.324811 6 C px
101 -9.101044 4 C s 102 8.787055 4 C px
161 7.760279 6 C py 74 -7.611567 3 C py
Vector 99 Occ=0.000000D+00 E= 2.916102D-01
MO Center= 4.0D-01, 5.2D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -12.366803 6 C py 188 9.128825 7 C s
132 7.335535 5 C py 15 -6.947769 1 C px
315 6.899129 14 N s 103 -6.280868 4 C py
317 6.162911 14 N py 460 -5.533359 19 O s
73 -5.055288 3 C px 102 4.670284 4 C px
Vector 100 Occ=0.000000D+00 E= 2.992578D-01
MO Center= 2.1D-01, 9.9D-01, 2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.314980 7 C s 16 16.022781 1 C py
315 11.737530 14 N s 74 10.878952 3 C py
43 -10.487848 2 C s 257 9.010059 12 N s
17 8.994339 1 C pz 44 8.923703 2 C px
101 8.901090 4 C s 161 -8.367235 6 C py
Vector 101 Occ=0.000000D+00 E= 3.001603D-01
MO Center= -1.4D-01, 1.4D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.398800 7 C s 286 10.139654 13 N s
45 -9.641303 2 C py 14 -8.401983 1 C s
101 -6.745633 4 C s 190 -5.697033 7 C py
431 -4.921217 18 O s 16 -4.698608 1 C py
102 4.120845 4 C px 72 -4.095955 3 C s
Vector 102 Occ=0.000000D+00 E= 3.028309D-01
MO Center= -2.0D-02, -1.1D-01, -8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.054533 7 C s 286 -15.575774 13 N s
103 -12.903087 4 C py 44 10.038091 2 C px
14 9.349227 1 C s 17 -9.332936 1 C pz
16 9.090588 1 C py 101 8.954532 4 C s
46 8.760268 2 C pz 257 8.559220 12 N s
Vector 103 Occ=0.000000D+00 E= 3.102759D-01
MO Center= 6.9D-01, -3.0D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -13.458851 14 N s 160 13.165398 6 C px
188 -12.419602 7 C s 44 10.840221 2 C px
15 -9.597479 1 C px 287 9.395706 13 N px
489 8.647647 20 O s 402 -8.524633 17 O s
317 6.769525 14 N py 101 6.649152 4 C s
Vector 104 Occ=0.000000D+00 E= 3.146412D-01
MO Center= -3.7D-01, 6.1D-01, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 24.834565 2 C px 188 -24.694050 7 C s
257 19.971014 12 N s 160 17.343764 6 C px
315 -16.167058 14 N s 74 14.282537 3 C py
101 13.780394 4 C s 16 11.620009 1 C py
14 10.394530 1 C s 373 -9.458224 16 O s
Vector 105 Occ=0.000000D+00 E= 3.169750D-01
MO Center= 3.3D-01, 3.7D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.239539 7 C s 14 -16.592502 1 C s
286 15.887698 13 N s 101 -15.554442 4 C s
16 -14.744746 1 C py 45 -13.830477 2 C py
160 11.155270 6 C px 72 -11.151012 3 C s
315 -10.209920 14 N s 103 9.222702 4 C py
Vector 106 Occ=0.000000D+00 E= 3.264508D-01
MO Center= -8.8D-02, 1.4D-01, 5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.246133 7 C s 45 -19.838151 2 C py
103 -16.028940 4 C py 101 -15.560736 4 C s
16 -13.533887 1 C py 286 -12.125059 13 N s
14 -11.521459 1 C s 257 10.579478 12 N s
15 -9.229738 1 C px 190 -8.681401 7 C py
Vector 107 Occ=0.000000D+00 E= 3.288927D-01
MO Center= -4.9D-01, -3.5D-02, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.264660 7 C s 257 -10.928787 12 N s
45 10.848502 2 C py 103 10.624088 4 C py
101 8.637238 4 C s 15 8.250069 1 C px
161 8.065092 6 C py 132 -7.828524 5 C py
44 -6.971313 2 C px 317 -6.357820 14 N py
Vector 108 Occ=0.000000D+00 E= 3.330044D-01
MO Center= -7.7D-02, -1.4D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.392630 12 N s 44 -7.940581 2 C px
160 -7.660038 6 C px 315 6.434977 14 N s
287 6.320076 13 N px 132 6.204883 5 C py
402 -4.781581 17 O s 431 4.747462 18 O s
188 -4.731232 7 C s 227 -4.590728 10 H s
Vector 109 Occ=0.000000D+00 E= 3.380948D-01
MO Center= -2.5D-01, -5.8D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.759705 12 N s 315 -8.460334 14 N s
103 6.326484 4 C py 160 6.284992 6 C px
16 5.979479 1 C py 101 5.823908 4 C s
286 5.500327 13 N s 188 -5.063703 7 C s
72 4.865394 3 C s 74 3.829395 3 C py
Vector 110 Occ=0.000000D+00 E= 3.410561D-01
MO Center= -1.2D-01, 3.7D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.980249 7 C s 315 8.643116 14 N s
257 8.171114 12 N s 43 -6.820641 2 C s
16 6.326582 1 C py 161 -4.353747 6 C py
44 4.317810 2 C px 160 -4.116586 6 C px
460 -3.876538 19 O s 101 3.875428 4 C s
Vector 111 Occ=0.000000D+00 E= 3.474318D-01
MO Center= 5.6D-01, -4.1D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.429976 7 C s 286 -14.402867 13 N s
16 -13.412030 1 C py 45 -11.276284 2 C py
101 -10.855179 4 C s 103 -9.859448 4 C py
44 -8.265779 2 C px 14 -7.652042 1 C s
102 7.324355 4 C px 43 7.027964 2 C s
Vector 112 Occ=0.000000D+00 E= 3.516329D-01
MO Center= -3.0D-01, -1.4D-02, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.379755 7 C s 45 12.463887 2 C py
15 11.140812 1 C px 44 -9.884360 2 C px
257 -8.746466 12 N s 103 8.064339 4 C py
101 8.063374 4 C s 14 7.168896 1 C s
160 -6.813922 6 C px 190 6.428909 7 C py
Vector 113 Occ=0.000000D+00 E= 3.576263D-01
MO Center= 2.6D-01, 5.4D-02, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.346530 2 C px 15 7.759530 1 C px
286 -7.087920 13 N s 160 -7.083291 6 C px
188 5.791657 7 C s 17 4.362166 1 C pz
162 -3.940413 6 C pz 189 -3.643225 7 C px
104 3.350866 4 C pz 46 -3.270543 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.647090D-01
MO Center= 4.9D-01, 1.3D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -7.089136 6 C pz 17 6.746470 1 C pz
16 -5.263767 1 C py 73 -4.948149 3 C px
46 -4.085013 2 C pz 315 3.822347 14 N s
133 3.126797 5 C pz 188 3.076289 7 C s
68 3.073010 3 C s 259 2.998588 12 N py
Vector 115 Occ=0.000000D+00 E= 3.690356D-01
MO Center= -1.4D-01, -2.4D-01, 5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.584555 7 C s 16 13.938413 1 C py
101 12.136416 4 C s 14 9.302798 1 C s
72 8.137514 3 C s 74 7.850942 3 C py
15 7.129372 1 C px 102 -6.822412 4 C px
43 -6.625099 2 C s 45 6.400311 2 C py
Vector 116 Occ=0.000000D+00 E= 3.732543D-01
MO Center= -3.4D-01, 7.1D-02, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.595060 7 C s 44 -8.248624 2 C px
45 -5.628062 2 C py 286 -5.190541 13 N s
257 -4.735274 12 N s 317 -4.524088 14 N py
131 -4.500936 5 C px 489 -4.483955 20 O s
16 -4.110301 1 C py 315 3.890406 14 N s
Vector 117 Occ=0.000000D+00 E= 3.785842D-01
MO Center= 3.4D-01, -1.2D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.043507 14 N s 75 -6.849993 3 C pz
161 -5.619099 6 C py 74 5.600597 3 C py
16 4.718922 1 C py 45 -4.519528 2 C py
104 3.904341 4 C pz 17 3.237762 1 C pz
259 3.207134 12 N py 518 -3.075922 21 O s
Vector 118 Occ=0.000000D+00 E= 3.796619D-01
MO Center= 2.5D-01, -3.4D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.297475 7 C s 101 -24.514040 4 C s
16 -22.796279 1 C py 14 -20.640093 1 C s
45 -16.215734 2 C py 72 -15.312764 3 C s
74 -12.309457 3 C py 190 -11.168871 7 C py
102 10.316324 4 C px 130 -10.004919 5 C s
Vector 119 Occ=0.000000D+00 E= 3.887830D-01
MO Center= 3.0D-03, -8.0D-02, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.006827 7 C s 132 -10.267374 5 C py
103 8.157145 4 C py 74 7.241942 3 C py
315 7.075796 14 N s 287 -6.727176 13 N px
16 6.578725 1 C py 46 6.261536 2 C pz
101 6.031064 4 C s 44 5.554440 2 C px
Vector 120 Occ=0.000000D+00 E= 3.941779D-01
MO Center= -5.9D-01, -1.8D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.075755 6 C px 15 -10.455025 1 C px
103 10.165489 4 C py 161 9.874319 6 C py
74 -9.617900 3 C py 132 -8.449797 5 C py
16 -8.034940 1 C py 131 -7.165875 5 C px
259 -7.157227 12 N py 188 7.027828 7 C s
Vector 121 Occ=0.000000D+00 E= 4.004790D-01
MO Center= -4.1D-01, -3.2D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.518225 7 C s 257 10.991355 12 N s
15 9.847777 1 C px 16 8.820705 1 C py
102 -6.335866 4 C px 287 6.062084 13 N px
72 5.871370 3 C s 101 5.486764 4 C s
43 -5.233134 2 C s 131 5.214156 5 C px
Vector 122 Occ=0.000000D+00 E= 4.084696D-01
MO Center= 3.4D-01, 2.2D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.907716 7 C s 45 10.699438 2 C py
315 -8.581236 14 N s 14 8.219536 1 C s
101 7.467056 4 C s 259 -6.467401 12 N py
73 -5.635612 3 C px 68 5.607033 3 C s
547 -5.183123 23 H s 130 5.115044 5 C s
Vector 123 Occ=0.000000D+00 E= 4.097998D-01
MO Center= -3.3D-01, -1.5D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -7.638200 14 N py 46 5.737722 2 C pz
260 -5.334936 12 N pz 489 -5.261199 20 O s
287 -4.739621 13 N px 259 -4.413212 12 N py
132 -4.349297 5 C py 103 4.214257 4 C py
373 4.192221 16 O s 45 4.072313 2 C py
Vector 124 Occ=0.000000D+00 E= 4.157031D-01
MO Center= -2.7D-01, 1.8D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.986206 12 N s 188 -8.798754 7 C s
45 8.112864 2 C py 103 7.121323 4 C py
132 -7.044100 5 C py 15 -6.981963 1 C px
101 5.822121 4 C s 72 5.756774 3 C s
14 5.750926 1 C s 46 -5.578440 2 C pz
Vector 125 Occ=0.000000D+00 E= 4.192248D-01
MO Center= 8.8D-01, -2.4D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.122983 7 C s 15 10.705793 1 C px
45 10.367717 2 C py 14 10.043875 1 C s
16 9.935919 1 C py 101 9.620024 4 C s
131 7.912116 5 C px 102 -6.628032 4 C px
103 6.508697 4 C py 160 -6.018661 6 C px
Vector 126 Occ=0.000000D+00 E= 4.221021D-01
MO Center= 5.3D-02, 3.8D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -7.671615 13 N px 16 -7.231723 1 C py
102 7.128819 4 C px 188 6.085490 7 C s
74 -6.005850 3 C py 72 -5.643517 3 C s
14 -5.390668 1 C s 257 5.385556 12 N s
431 -5.325941 18 O s 101 -4.450863 4 C s
Vector 127 Occ=0.000000D+00 E= 4.297783D-01
MO Center= -6.5D-02, -2.6D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.400870 13 N px 160 -7.874949 6 C px
132 7.254735 5 C py 257 7.234188 12 N s
286 5.922399 13 N s 259 -5.889363 12 N py
161 -5.780726 6 C py 188 5.693783 7 C s
101 -5.320040 4 C s 72 -4.968737 3 C s
Vector 128 Occ=0.000000D+00 E= 4.313836D-01
MO Center= -6.8D-01, -3.9D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.520187 7 C s 15 -8.295543 1 C px
44 6.994155 2 C px 45 5.888585 2 C py
160 5.795857 6 C px 104 -5.299722 4 C pz
317 4.957476 14 N py 258 -4.833496 12 N px
316 -4.728481 14 N px 101 4.551056 4 C s
Vector 129 Occ=0.000000D+00 E= 4.343019D-01
MO Center= -2.8D-01, -3.6D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.073323 7 C s 45 -8.580043 2 C py
103 -5.849708 4 C py 104 -5.744669 4 C pz
315 -4.784778 14 N s 289 4.678613 13 N pz
184 4.420991 7 C s 286 4.119434 13 N s
133 3.890877 5 C pz 288 3.750067 13 N py
Vector 130 Occ=0.000000D+00 E= 4.404528D-01
MO Center= 8.0D-01, 7.5D-01, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.043366 7 C s 16 -21.790963 1 C py
101 -15.287148 4 C s 43 10.935608 2 C s
14 -10.020683 1 C s 45 -8.753076 2 C py
72 -8.013369 3 C s 74 -7.692589 3 C py
162 -7.507052 6 C pz 102 7.471593 4 C px
Vector 131 Occ=0.000000D+00 E= 4.444821D-01
MO Center= 1.7D-01, 8.7D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.508276 1 C py 101 9.740262 4 C s
131 -8.405751 5 C px 257 8.401154 12 N s
161 -8.098549 6 C py 43 -7.191281 2 C s
216 -5.821209 9 H s 44 5.574048 2 C px
72 5.123382 3 C s 217 -5.084452 9 H s
Vector 132 Occ=0.000000D+00 E= 4.473175D-01
MO Center= -2.3D-01, -7.8D-01, -9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -10.636787 5 C px 160 10.366244 6 C px
74 9.163487 3 C py 44 8.502822 2 C px
257 8.215055 12 N s 287 -8.183254 13 N px
161 7.924726 6 C py 317 -7.564745 14 N py
102 7.153429 4 C px 188 -6.771392 7 C s
Vector 133 Occ=0.000000D+00 E= 4.512262D-01
MO Center= 1.1D-01, -3.9D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.597270 7 C s 45 -9.706558 2 C py
73 9.112678 3 C px 17 7.162489 1 C pz
101 -7.082797 4 C s 15 -6.733801 1 C px
14 -6.666545 1 C s 316 -6.432103 14 N px
43 6.314242 2 C s 160 6.296161 6 C px
Vector 134 Occ=0.000000D+00 E= 4.548102D-01
MO Center= -4.5D-01, 4.1D-01, -4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.210257 7 C s 16 -20.087098 1 C py
101 -18.877898 4 C s 44 -14.784391 2 C px
74 -14.233546 3 C py 14 -13.814144 1 C s
43 10.853390 2 C s 72 -9.730922 3 C s
104 8.081465 4 C pz 344 7.734081 15 O s
Vector 135 Occ=0.000000D+00 E= 4.575962D-01
MO Center= 2.1D-01, 1.1D+00, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.107967 7 C s 15 13.377706 1 C px
16 12.788957 1 C py 317 -10.295721 14 N py
101 10.268782 4 C s 14 7.991978 1 C s
72 7.726057 3 C s 103 7.705696 4 C py
489 -7.256612 20 O s 460 7.088728 19 O s
Vector 136 Occ=0.000000D+00 E= 4.626449D-01
MO Center= -1.3D-01, -6.9D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.445198 1 C px 44 -8.659483 2 C px
160 -8.235968 6 C px 104 -6.372550 4 C pz
75 5.824776 3 C pz 188 -5.592954 7 C s
316 5.496573 14 N px 73 5.472606 3 C px
162 -5.266175 6 C pz 133 4.792304 5 C pz
Vector 137 Occ=0.000000D+00 E= 4.681734D-01
MO Center= -2.6D-01, 7.5D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.777382 7 C s 45 19.451040 2 C py
103 10.852797 4 C py 161 8.838457 6 C py
46 -8.418474 2 C pz 14 7.402878 1 C s
101 7.363565 4 C s 131 -7.046521 5 C px
17 7.003409 1 C pz 190 6.897769 7 C py
Vector 138 Occ=0.000000D+00 E= 4.699937D-01
MO Center= 4.7D-01, 3.1D-01, -7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.350749 7 C s 16 14.666369 1 C py
101 10.241241 4 C s 74 9.114293 3 C py
43 -7.549267 2 C s 75 -6.912912 3 C pz
17 -6.350667 1 C pz 102 -6.221255 4 C px
46 6.143184 2 C pz 14 5.929849 1 C s
Vector 139 Occ=0.000000D+00 E= 4.752739D-01
MO Center= -1.0D-01, -5.8D-01, -7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -12.939811 5 C py 103 10.354507 4 C py
161 10.080352 6 C py 74 -8.014854 3 C py
160 7.117105 6 C px 257 -6.284582 12 N s
286 -5.998495 13 N s 316 -5.865754 14 N px
287 -5.405803 13 N px 317 -5.032543 14 N py
Vector 140 Occ=0.000000D+00 E= 4.802810D-01
MO Center= 2.6D-01, -8.0D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.103262 4 C py 132 -9.512873 5 C py
288 -8.183011 13 N py 317 -7.359430 14 N py
489 -7.173593 20 O s 315 7.163831 14 N s
161 6.986474 6 C py 74 -6.063939 3 C py
188 -5.551152 7 C s 44 5.098836 2 C px
Vector 141 Occ=0.000000D+00 E= 4.867922D-01
MO Center= -1.7D-01, 6.0D-01, 2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.122732 6 C py 317 -10.881798 14 N py
132 -9.518041 5 C py 257 8.797380 12 N s
15 6.459783 1 C px 460 5.040241 19 O s
103 4.647068 4 C py 39 4.224027 2 C s
68 -4.046932 3 C s 489 -3.924867 20 O s
Vector 142 Occ=0.000000D+00 E= 4.920736D-01
MO Center= 3.5D-02, -6.8D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.981242 4 C py 188 -10.850934 7 C s
74 10.279295 3 C py 288 8.920569 13 N py
132 8.740439 5 C py 431 8.337968 18 O s
131 7.793547 5 C px 160 -7.388217 6 C px
287 7.349074 13 N px 97 -6.873864 4 C s
Vector 143 Occ=0.000000D+00 E= 4.944202D-01
MO Center= -6.8D-01, 3.2D-01, -2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.512546 7 C s 15 -8.963836 1 C px
286 -6.139513 13 N s 160 5.667143 6 C px
101 -5.589370 4 C s 402 5.074867 17 O s
489 5.060359 20 O s 257 -5.037090 12 N s
373 5.012294 16 O s 316 -4.969669 14 N px
Vector 144 Occ=0.000000D+00 E= 5.030969D-01
MO Center= -3.4D-01, -1.5D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -16.747184 2 C px 74 -13.265050 3 C py
15 12.918272 1 C px 287 12.309117 13 N px
102 -10.089971 4 C px 160 -8.949559 6 C px
402 -8.616108 17 O s 73 8.307340 3 C px
103 8.207924 4 C py 45 7.855954 2 C py
center of mass
--------------
x = 0.05273090 y = -0.03724938 z = 0.02899136
moments of inertia (a.u.)
------------------
3780.698183581449 -133.022611452423 -623.529312474820
-133.022611452423 3601.541378401329 259.315186537720
-623.529312474820 259.315186537720 6575.039675529348
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.400886 -2.985187 -2.985187 5.569488
1 0 1 0 0.963754 -0.268442 -0.268442 1.500637
1 0 0 1 -0.215586 -0.922622 -0.922622 1.629658
2 2 0 0 -104.581167 -864.890844 -864.890844 1625.200521
2 1 1 0 -0.604862 -36.972637 -36.972637 73.340412
2 1 0 1 -4.666062 -162.983907 -162.983907 321.301752
2 0 2 0 -101.999554 -926.371511 -926.371511 1750.743469
2 0 1 1 0.473115 67.116298 67.116298 -133.759481
2 0 0 2 -75.458815 -144.536090 -144.536090 213.613364
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.378780 2.569627 -0.106589 0.000600 0.001215 -0.002028
2 C -1.886315 1.285807 -0.361900 -0.000834 -0.002669 -0.000327
3 C -2.136357 -1.513519 -0.720281 0.001369 0.001340 0.001569
4 C 0.087613 -2.769347 0.417487 -0.002682 0.001518 0.000903
5 C 2.319365 -1.570586 0.755316 0.001021 0.000047 -0.001054
6 C 2.549468 1.049193 0.380596 0.000572 -0.000805 0.001708
7 C 0.558612 5.370020 -0.472224 -0.002848 -0.000922 -0.003425
8 H 2.261383 5.818527 -1.530308 0.001465 0.000157 0.002371
9 H 0.803828 6.322658 1.343350 0.001540 0.000311 0.000279
10 H -1.125637 6.121036 -1.363325 -0.000781 -0.000234 0.001003
11 H 3.942919 -2.610270 1.420548 0.000324 0.000197 -0.000073
12 N -4.223974 2.579911 -0.623217 -0.001527 0.000535 0.000109
13 N -0.118165 -5.371946 1.103377 -0.000028 -0.001621 0.000298
14 N 5.019886 2.046427 0.713959 -0.001595 -0.000309 -0.000795
15 O -5.918905 1.452650 -1.781680 0.001654 0.000219 0.000171
16 O -4.560870 4.678088 0.313940 -0.001028 0.001155 0.000557
17 O 1.744258 -6.461570 1.961117 0.001154 0.000892 0.000540
18 O -2.181340 -6.394672 0.828976 -0.000645 0.000428 -0.000408
19 O 5.326854 4.345433 0.924530 0.000254 -0.000450 -0.000018
20 O 6.809302 0.557232 0.825268 0.001532 0.000039 0.000480
21 O -2.302713 -2.178628 -3.352586 -0.000322 -0.002597 -0.002554
22 H -3.768180 -1.261691 -3.928939 0.000418 0.002472 -0.000037
23 H -3.848734 -2.185795 0.218548 0.000389 -0.000918 0.000732
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1120.46 |
----------------------------------------
| WALL | 0.29 | 1124.12 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -960.26058306 -4.1D-04 0.00254 0.00056 0.05776 0.18022 104147.8
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 1.38439 0.00049
2 Stretch 1 6 1.42593 0.00091
3 Stretch 1 7 1.49751 -0.00075
4 Stretch 2 3 1.49928 -0.00077
5 Stretch 2 12 1.42068 0.00162
6 Stretch 3 4 1.47958 -0.00048
7 Stretch 3 21 1.43943 0.00254
8 Stretch 3 23 1.09293 0.00031
9 Stretch 4 5 1.35245 0.00079
10 Stretch 4 13 1.42842 0.00036
11 Stretch 5 6 1.40572 -0.00114
12 Stretch 5 11 1.07924 0.00013
13 Stretch 6 14 1.42078 -0.00013
14 Stretch 7 8 1.08709 0.00003
15 Stretch 7 9 1.09272 0.00057
16 Stretch 7 10 1.08382 0.00012
17 Stretch 12 15 1.23940 -0.00138
18 Stretch 12 16 1.22903 0.00141
19 Stretch 13 17 1.22874 0.00071
20 Stretch 13 18 1.22718 0.00043
21 Stretch 14 19 1.23243 -0.00041
22 Stretch 14 20 1.23335 0.00117
23 Stretch 21 22 0.96429 0.00092
24 Bend 1 2 3 125.00309 -0.00013
25 Bend 1 2 12 121.79302 0.00000
26 Bend 1 6 5 120.80977 -0.00021
27 Bend 1 6 14 123.64808 0.00015
28 Bend 1 7 8 109.58918 -0.00001
29 Bend 1 7 9 110.51648 -0.00014
30 Bend 1 7 10 111.51979 -0.00001
31 Bend 2 1 6 115.99072 -0.00013
32 Bend 2 1 7 121.87275 -0.00007
33 Bend 2 3 4 108.79030 0.00018
34 Bend 2 3 21 111.67824 -0.00047
35 Bend 2 3 23 109.71140 -0.00002
36 Bend 2 12 15 116.50459 -0.00099
37 Bend 2 12 16 121.49983 0.00097
38 Bend 3 2 12 112.77439 0.00014
39 Bend 3 4 5 122.52652 0.00023
40 Bend 3 4 13 118.41271 0.00067
41 Bend 3 21 22 103.42800 -0.00080
42 Bend 4 3 21 109.42727 0.00044
43 Bend 4 3 23 109.16578 -0.00038
44 Bend 4 5 6 121.30323 -0.00004
45 Bend 4 5 11 119.94406 0.00021
46 Bend 4 13 17 119.02349 -0.00078
47 Bend 4 13 18 117.57872 -0.00008
48 Bend 5 4 13 119.02686 -0.00090
49 Bend 5 6 14 115.37175 0.00007
50 Bend 6 1 7 122.04179 0.00021
51 Bend 6 5 11 118.67269 -0.00016
52 Bend 6 14 19 119.94406 -0.00018
53 Bend 6 14 20 118.36214 0.00074
54 Bend 8 7 9 104.69692 -0.00085
55 Bend 8 7 10 112.17728 0.00084
56 Bend 9 7 10 108.12131 0.00011
57 Bend 15 12 16 121.96612 0.00002
58 Bend 17 13 18 123.39060 0.00085
59 Bend 19 14 20 121.68329 -0.00056
60 Bend 21 3 23 108.03473 0.00024
61 Torsion 1 2 3 4 26.70466 0.00022
62 Torsion 1 2 3 21 -94.18076 -0.00016
63 Torsion 1 2 3 23 146.06297 -0.00014
64 Torsion 1 2 12 15 152.70215 -0.00024
65 Torsion 1 2 12 16 -29.23510 -0.00015
66 Torsion 1 6 5 4 6.72392 -0.00006
67 Torsion 1 6 5 11 -170.02086 -0.00007
68 Torsion 1 6 14 19 9.68830 0.00001
69 Torsion 1 6 14 20 -171.47053 -0.00014
70 Torsion 2 1 6 5 -4.47873 0.00007
71 Torsion 2 1 6 14 -179.51142 0.00001
72 Torsion 2 1 7 8 -138.31554 -0.00088
73 Torsion 2 1 7 9 106.80559 0.00023
74 Torsion 2 1 7 10 -13.49486 0.00019
75 Torsion 2 3 4 5 -23.78519 -0.00030
76 Torsion 2 3 4 13 158.35531 -0.00017
77 Torsion 2 3 21 22 -58.52225 0.00081
78 Torsion 3 2 1 6 -13.83812 -0.00018
79 Torsion 3 2 1 7 162.69011 0.00007
80 Torsion 3 2 12 15 -20.13029 -0.00028
81 Torsion 3 2 12 16 157.93246 -0.00018
82 Torsion 3 4 5 6 9.35616 0.00007
83 Torsion 3 4 5 11 -173.93991 0.00007
84 Torsion 3 4 13 17 177.27159 0.00018
85 Torsion 3 4 13 18 -3.67058 0.00000
86 Torsion 4 3 2 12 -160.73421 0.00027
87 Torsion 4 3 21 22 -179.03600 0.00059
88 Torsion 4 5 6 14 -177.85170 0.00000
89 Torsion 5 4 3 21 98.47369 -0.00049
90 Torsion 5 4 3 23 -143.48345 -0.00016
91 Torsion 5 4 13 17 -0.66444 0.00029
92 Torsion 5 4 13 18 178.39339 0.00010
93 Torsion 5 6 1 7 178.99945 -0.00017
94 Torsion 5 6 14 19 -165.59055 -0.00003
95 Torsion 5 6 14 20 13.25062 -0.00018
96 Torsion 6 1 2 12 174.23565 -0.00025
97 Torsion 6 1 7 8 38.00269 -0.00062
98 Torsion 6 1 7 9 -76.87619 0.00049
99 Torsion 6 1 7 10 162.82336 0.00045
100 Torsion 6 5 4 13 -172.79695 -0.00003
101 Torsion 7 1 2 12 -9.23613 0.00001
102 Torsion 7 1 6 14 3.96676 -0.00023
103 Torsion 11 5 4 13 3.90698 -0.00003
104 Torsion 11 5 6 14 5.40352 -0.00001
105 Torsion 12 2 3 21 78.38036 -0.00011
106 Torsion 12 2 3 23 -41.37591 -0.00009
107 Torsion 13 4 3 21 -79.38581 -0.00036
108 Torsion 13 4 3 23 38.65705 -0.00003
109 Torsion 22 21 3 23 62.21699 0.00065
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.99055E-07
Largest S eigenvalue : 5.74608E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.99D-07 9.26D-07 1.06D-06 1.26D-06 3.16D-06 5.75D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 103291.5
Time prior to 1st pass: 103291.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685049
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2588632489 -2.23D+03 5.72D-04 1.40D-02103654.5
d= 0,ls=0.0,diis 2 -960.2609179442 -2.05D-03 5.89D-05 2.00D-04104017.0
d= 0,ls=0.0,diis 3 -960.2609326512 -1.47D-05 2.59D-05 2.18D-04104378.2
d= 0,ls=0.0,diis 4 -960.2609481909 -1.55D-05 1.17D-05 6.58D-05104739.0
d= 0,ls=0.0,diis 5 -960.2609540210 -5.83D-06 3.81D-06 7.84D-06105100.3
d= 0,ls=0.0,diis 6 -960.2609547502 -7.29D-07 1.40D-06 4.74D-07105461.7
Total DFT energy = -960.260954750236
One electron energy = -3859.661543260189
Coulomb energy = 1746.921733486461
Exchange-Corr. energy = -120.212247938594
Nuclear repulsion energy = 1272.691102962085
Numeric. integr. density = 125.999957878358
Total iterative time = 2170.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011762D+01
MO Center= 3.0D-01, 2.8D+00, -2.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565131 7 C s 176 0.454887 7 C s
Vector 18 Occ=2.000000D+00 E=-1.145124D+00
MO Center= -2.5D+00, 1.5D+00, -3.5D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.391132 12 N s 365 -0.269958 16 O s
336 -0.256350 15 O s 369 -0.152652 16 O s
Vector 19 Occ=2.000000D+00 E=-1.140676D+00
MO Center= -9.0D-02, -3.1D+00, 6.3D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.393094 13 N s 423 0.264826 18 O s
394 0.260435 17 O s
Vector 20 Occ=2.000000D+00 E=-1.138633D+00
MO Center= 2.9D+00, 1.2D+00, 4.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391019 14 N s 452 -0.263034 19 O s
481 -0.261270 20 O s 456 -0.151099 19 O s
Vector 21 Occ=2.000000D+00 E=-9.654251D-01
MO Center= -2.4D+00, 1.2D+00, -4.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.339536 16 O s 336 0.337259 15 O s
369 -0.238503 16 O s 340 0.236239 15 O s
251 -0.158820 12 N py
Vector 22 Occ=2.000000D+00 E=-9.597083D-01
MO Center= -1.6D-01, -3.0D+00, 6.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.350931 17 O s 423 0.346503 18 O s
398 -0.252784 17 O s 427 0.247878 18 O s
279 -0.197907 13 N px
Vector 23 Occ=2.000000D+00 E=-9.556797D-01
MO Center= 3.0D+00, 1.2D+00, 4.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356157 19 O s 481 0.354643 20 O s
456 -0.257629 19 O s 485 0.252829 20 O s
309 -0.194651 14 N py
Vector 24 Occ=2.000000D+00 E=-9.397222D-01
MO Center= -1.4D+00, -8.8D-01, -1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.473633 21 O s 514 -0.313303 21 O s
64 -0.164694 3 C s 506 0.160561 21 O s
Vector 25 Occ=2.000000D+00 E=-8.118246D-01
MO Center= 3.0D-01, 2.3D-01, 2.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.238332 6 C s 6 -0.217002 1 C s
35 -0.195563 2 C s 122 -0.184606 5 C s
93 -0.175122 4 C s
Vector 26 Occ=2.000000D+00 E=-7.509911D-01
MO Center= -3.5D-01, -3.4D-01, 9.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.259207 4 C s 35 0.210561 2 C s
122 -0.169398 5 C s 6 0.165567 1 C s
Vector 27 Occ=2.000000D+00 E=-7.381534D-01
MO Center= 4.8D-01, 2.0D-01, 8.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251313 6 C s 35 0.173308 2 C s
93 0.161468 4 C s
Vector 28 Occ=2.000000D+00 E=-6.703939D-01
MO Center= 1.3D-01, 1.6D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.294426 7 C s 6 0.220107 1 C s
Vector 29 Occ=2.000000D+00 E=-6.328125D-01
MO Center= 3.8D-01, -4.9D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.206297 13 N s 307 -0.170596 14 N s
122 0.164289 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098701D-01
MO Center= -2.4D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.317672 3 C s 122 0.268126 5 C s
Vector 31 Occ=2.000000D+00 E=-5.753554D-01
MO Center= 1.0D-01, 9.0D-01, -6.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.278171 7 C s 6 -0.218275 1 C s
278 -0.151816 13 N s
Vector 32 Occ=2.000000D+00 E=-5.004394D-01
MO Center= -5.7D-01, 1.1D+00, -1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.228442 12 N s 340 -0.207151 15 O s
336 -0.191818 15 O s 369 -0.176859 16 O s
307 -0.175623 14 N s 365 -0.173847 16 O s
35 -0.159379 2 C s
Vector 33 Occ=2.000000D+00 E=-4.909129D-01
MO Center= 2.6D-01, -5.7D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.175668 13 N s 456 -0.174380 19 O s
307 0.172610 14 N s 452 -0.163668 19 O s
93 0.161612 4 C s
Vector 34 Occ=2.000000D+00 E=-4.670380D-01
MO Center= 2.0D-01, -1.6D+00, 4.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.192920 17 O s 427 -0.192165 18 O s
394 -0.182996 17 O s 188 -0.181843 7 C s
423 -0.180247 18 O s 278 0.179492 13 N s
280 -0.167610 13 N py
Vector 35 Occ=2.000000D+00 E=-4.533440D-01
MO Center= -5.8D-01, 4.7D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.195376 7 C s 252 -0.150997 12 N pz
Vector 36 Occ=2.000000D+00 E=-4.403087D-01
MO Center= 1.1D+00, 1.4D-01, 3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.350064 7 C s 16 0.227911 1 C py
310 0.223412 14 N pz 101 0.155031 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348280D-01
MO Center= -7.3D-01, -9.5D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.222466 13 N pz 252 -0.184198 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.288990D-01
MO Center= 1.1D-01, 8.8D-01, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.197945 14 N pz 252 -0.153524 12 N pz
Vector 39 Occ=2.000000D+00 E=-4.245485D-01
MO Center= 5.1D-01, -2.8D-01, 3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.155670 14 N px
Vector 40 Occ=2.000000D+00 E=-4.237047D-01
MO Center= -4.8D-02, 2.1D-01, -2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.248352 7 C s 340 -0.170907 15 O s
250 -0.163805 12 N px
Vector 41 Occ=2.000000D+00 E=-4.135023D-01
MO Center= 9.5D-02, -6.9D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.166736 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.079172D-01
MO Center= -1.0D+00, -6.3D-01, -1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.168385 3 C s 251 0.151300 12 N py
Vector 43 Occ=2.000000D+00 E=-4.060075D-01
MO Center= 6.7D-01, -6.2D-01, 2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.145740 14 N py 456 0.141756 19 O s
427 0.139994 18 O s
Vector 44 Occ=2.000000D+00 E=-3.834335D-01
MO Center= 6.6D-01, 4.8D-01, 8.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.141624 7 C py 6 -0.137894 1 C s
124 0.132897 5 C py
Vector 45 Occ=2.000000D+00 E=-3.744578D-01
MO Center= -5.0D-01, -6.3D-02, -2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.143806 3 C py
Vector 46 Occ=2.000000D+00 E=-3.313800D-01
MO Center= 3.5D-01, 2.4D+00, -1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.242981 7 C pz 215 -0.208977 9 H s
179 -0.166460 7 C pz 187 -0.159749 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.205919D-01
MO Center= -1.5D-02, 2.9D-01, -4.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.160998 7 C px
Vector 48 Occ=2.000000D+00 E=-3.065071D-01
MO Center= 3.0D-02, 1.1D+00, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.203735 1 C py 188 -0.170458 7 C s
182 0.169982 7 C py
Vector 49 Occ=2.000000D+00 E=-2.951817D-01
MO Center= 1.5D-01, 1.2D+00, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.171044 7 C px 225 -0.167571 10 H s
Vector 50 Occ=2.000000D+00 E=-2.676220D-01
MO Center= -5.8D-01, -3.5D-01, -5.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.172863 21 O s 511 -0.155276 21 O px
Vector 51 Occ=2.000000D+00 E=-2.491448D-01
MO Center= 3.9D-01, 4.6D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.183148 5 C pz 154 -0.181332 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.211590D-01
MO Center= -6.1D-01, 5.4D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.199444 16 O px 370 0.184283 16 O px
337 0.160102 15 O px 453 -0.155399 19 O px
Vector 53 Occ=2.000000D+00 E=-2.136261D-01
MO Center= -2.0D+00, 8.4D-01, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.247473 16 O pz 339 0.237083 15 O pz
372 -0.228500 16 O pz 343 0.220569 15 O pz
44 0.211799 2 C px 257 0.189959 12 N s
364 -0.166756 16 O pz 335 0.159225 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.094089D-01
MO Center= -6.4D-01, -1.1D+00, -1.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.194811 17 O py 188 -0.190632 7 C s
257 -0.183225 12 N s 400 -0.175675 17 O py
337 0.151174 15 O px
Vector 55 Occ=2.000000D+00 E=-2.074802D-01
MO Center= -3.5D-01, -2.8D+00, 5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.276829 17 O pz 401 0.251903 17 O pz
426 -0.250443 18 O pz 430 -0.227985 18 O pz
393 0.186401 17 O pz 422 -0.168029 18 O pz
188 0.156833 7 C s 44 -0.155248 2 C px
Vector 56 Occ=2.000000D+00 E=-2.065226D-01
MO Center= 2.2D+00, 4.7D-01, 4.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.265889 14 N s 484 -0.233653 20 O pz
488 -0.213586 20 O pz 188 0.180644 7 C s
455 0.176221 19 O pz 160 0.174603 6 C px
459 0.163380 19 O pz 480 -0.157448 20 O pz
453 -0.155377 19 O px
Vector 57 Occ=2.000000D+00 E=-2.035817D-01
MO Center= 2.2D+00, 8.7D-01, 3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.235251 19 O pz 459 -0.216294 19 O pz
484 0.211920 20 O pz 488 0.193787 20 O pz
188 -0.193211 7 C s 482 -0.165847 20 O px
451 -0.158626 19 O pz
Vector 58 Occ=2.000000D+00 E=-1.954812D-01
MO Center= -2.0D+00, 1.1D+00, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.300804 16 O px 370 0.289634 16 O px
338 0.222659 15 O py 362 0.203736 16 O px
342 0.201413 15 O py 334 0.152399 15 O py
Vector 59 Occ=2.000000D+00 E=-1.899651D-01
MO Center= -5.8D-01, -1.4D+00, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.207140 21 O py 516 -0.199657 21 O py
426 0.154396 18 O pz
Vector 60 Occ=2.000000D+00 E=-1.833185D-01
MO Center= -1.0D-01, -1.8D+00, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.192422 17 O py 429 0.191581 18 O py
400 -0.191418 17 O py 425 0.189262 18 O py
287 0.186848 13 N px 395 -0.173451 17 O px
431 0.159321 18 O s 132 0.155787 5 C py
424 -0.152148 18 O px 399 -0.150553 17 O px
Vector 61 Occ=2.000000D+00 E=-1.807582D-01
MO Center= 2.2D+00, 9.4D-01, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.281543 19 O px 457 -0.275520 19 O px
483 0.248262 20 O py 487 0.220123 20 O py
449 -0.190927 19 O px 460 0.187361 19 O s
317 -0.187172 14 N py 479 0.170448 20 O py
Vector 62 Occ=2.000000D+00 E=-1.741070D-01
MO Center= -3.8D-01, -1.1D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.201381 7 C s 38 -0.176084 2 C pz
516 -0.175770 21 O py 512 -0.171975 21 O py
9 -0.169963 1 C pz 96 0.154416 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.102828D-01
MO Center= 1.9D-01, 4.2D-02, 6.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.220037 6 C pz 158 -0.216827 6 C pz
38 0.194790 2 C pz 42 0.183780 2 C pz
96 0.168732 4 C pz 100 0.160674 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.771453D-02
MO Center= -8.4D-01, 1.0D-01, 3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.214736 12 N pz 13 0.213912 1 C pz
252 -0.190939 12 N pz 227 -0.190717 10 H s
9 0.187926 1 C pz 129 -0.170846 5 C pz
372 0.162718 16 O pz 17 0.161837 1 C pz
285 0.158515 13 N pz 343 0.155297 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.100099D-02
MO Center= 1.2D+00, -1.1D-01, 3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.863601 7 C s 16 0.521429 1 C py
101 0.369270 4 C s 74 0.351833 3 C py
547 0.292659 23 H s 14 0.283040 1 C s
314 -0.280782 14 N pz 45 0.265816 2 C py
310 -0.245613 14 N pz 43 -0.240251 2 C s
Vector 66 Occ=0.000000D+00 E= 8.198409D-02
MO Center= -6.3D-03, -1.1D-02, -5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.701927 3 C pz 227 -0.632610 10 H s
537 -0.610733 22 H s 104 0.532673 4 C pz
44 -0.458961 2 C px 547 0.424962 23 H s
74 0.381502 3 C py 189 -0.368317 7 C px
15 0.310363 1 C px 289 -0.290853 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.777291D-02
MO Center= 8.5D-02, 3.1D+00, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.607943 7 C s 101 3.684794 4 C s
45 3.428240 2 C py 43 -3.008439 2 C s
14 2.966798 1 C s 16 2.868243 1 C py
74 2.747870 3 C py 44 2.457018 2 C px
217 1.920491 9 H s 207 1.816724 8 H s
Vector 68 Occ=0.000000D+00 E= 1.123398D-01
MO Center= -1.5D+00, 1.3D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.646663 7 C s 101 -6.207777 4 C s
14 -5.512993 1 C s 72 -4.941108 3 C s
547 3.989015 23 H s 16 -3.959448 1 C py
73 3.716268 3 C px 102 3.254593 4 C px
45 -2.992670 2 C py 130 -2.816778 5 C s
Vector 69 Occ=0.000000D+00 E= 1.191071D-01
MO Center= -1.5D-02, 1.3D+00, 5.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.513975 7 C s 217 -3.634900 9 H s
227 3.171495 10 H s 237 -2.702122 11 H s
101 -2.270290 4 C s 191 2.165599 7 C pz
75 2.021279 3 C pz 74 -1.966328 3 C py
131 1.819316 5 C px 16 -1.815853 1 C py
Vector 70 Occ=0.000000D+00 E= 1.252687D-01
MO Center= 1.6D+00, 2.3D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.532811 11 H s 131 -3.882825 5 C px
188 3.793164 7 C s 132 2.882569 5 C py
207 2.852184 8 H s 217 -2.490737 9 H s
547 -2.430013 23 H s 286 -2.341961 13 N s
103 -2.161888 4 C py 315 -1.797390 14 N s
Vector 71 Occ=0.000000D+00 E= 1.361689D-01
MO Center= -1.6D+00, 4.6D-01, -4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.132400 10 H s 547 4.027962 23 H s
75 -3.535982 3 C pz 16 2.987684 1 C py
74 2.805029 3 C py 188 -2.756101 7 C s
217 -2.706400 9 H s 537 -2.433878 22 H s
104 1.883622 4 C pz 189 1.583255 7 C px
Vector 72 Occ=0.000000D+00 E= 1.401897D-01
MO Center= 2.3D-01, 1.7D+00, -7.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.683923 10 H s 207 4.368744 8 H s
237 -4.367031 11 H s 547 3.725864 23 H s
189 -3.361170 7 C px 131 3.081604 5 C px
73 2.985673 3 C px 132 -2.436679 5 C py
16 -2.036875 1 C py 161 1.600541 6 C py
Vector 73 Occ=0.000000D+00 E= 1.457426D-01
MO Center= -2.1D-01, 5.7D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.592373 9 H s 207 -2.376420 8 H s
191 -2.279628 7 C pz 227 -2.268057 10 H s
188 -2.250020 7 C s 75 1.690112 3 C pz
44 1.646371 2 C px 17 1.537514 1 C pz
257 1.446787 12 N s 537 1.446016 22 H s
Vector 74 Occ=0.000000D+00 E= 1.523174D-01
MO Center= 3.7D-02, 1.3D+00, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.115254 7 C s 257 7.563712 12 N s
44 7.296477 2 C px 43 -5.389267 2 C s
315 5.292976 14 N s 16 4.893906 1 C py
190 3.892763 7 C py 101 3.890023 4 C s
14 3.648576 1 C s 45 3.478291 2 C py
Vector 75 Occ=0.000000D+00 E= 1.669911D-01
MO Center= 2.5D-01, -1.6D+00, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.158363 13 N s 103 -8.967977 4 C py
161 -3.860210 6 C py 45 -3.118901 2 C py
160 -2.786395 6 C px 237 -2.479238 11 H s
72 2.354391 3 C s 132 2.330843 5 C py
131 2.244041 5 C px 97 2.160293 4 C s
Vector 76 Occ=0.000000D+00 E= 1.782502D-01
MO Center= 7.5D-01, 4.2D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.903171 7 C s 101 6.528562 4 C s
16 6.391675 1 C py 44 6.049151 2 C px
315 -5.699986 14 N s 160 5.506469 6 C px
14 5.285792 1 C s 257 4.008906 12 N s
72 3.711951 3 C s 74 3.573977 3 C py
Vector 77 Occ=0.000000D+00 E= 1.811502D-01
MO Center= 2.8D-02, 8.3D-03, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.243833 7 C s 16 11.381313 1 C py
160 -10.078421 6 C px 45 9.825220 2 C py
101 9.355366 4 C s 14 9.070332 1 C s
257 -8.981401 12 N s 15 8.291475 1 C px
44 -7.395242 2 C px 102 -6.965614 4 C px
Vector 78 Occ=0.000000D+00 E= 1.874446D-01
MO Center= -1.3D-01, 9.0D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.625577 7 C s 16 -7.842124 1 C py
44 -7.377892 2 C px 101 -7.205361 4 C s
14 -6.019935 1 C s 160 -4.431130 6 C px
45 -4.429616 2 C py 190 -4.069806 7 C py
315 3.803177 14 N s 74 -3.790002 3 C py
Vector 79 Occ=0.000000D+00 E= 1.932127D-01
MO Center= 2.2D-01, 3.8D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.599048 7 C s 101 11.752179 4 C s
14 11.598940 1 C s 16 10.453430 1 C py
45 8.370069 2 C py 190 7.639478 7 C py
286 -7.168390 13 N s 72 6.599271 3 C s
46 6.340214 2 C pz 17 -6.202243 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.979344D-01
MO Center= 1.5D-01, 1.0D+00, -3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.897807 4 C py 460 -3.310656 19 O s
315 3.086581 14 N s 547 -2.874529 23 H s
191 2.772753 7 C pz 227 2.537594 10 H s
237 -2.482530 11 H s 286 -2.418975 13 N s
161 -2.286656 6 C py 317 2.122802 14 N py
Vector 81 Occ=0.000000D+00 E= 2.084477D-01
MO Center= -6.9D-01, 1.1D+00, -7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.152566 4 C s 14 -6.058101 1 C s
73 6.025885 3 C px 188 5.885779 7 C s
72 -5.763644 3 C s 207 5.078170 8 H s
190 -4.151308 7 C py 547 3.994711 23 H s
130 -3.956620 5 C s 46 3.811022 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.161703D-01
MO Center= -1.3D+00, -5.7D-02, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -7.571750 3 C px 547 -7.438070 23 H s
286 4.517435 13 N s 257 3.800884 12 N s
207 3.557700 8 H s 189 -3.263065 7 C px
74 -2.995296 3 C py 15 2.692591 1 C px
103 2.363039 4 C py 217 -2.252928 9 H s
Vector 83 Occ=0.000000D+00 E= 2.172782D-01
MO Center= 1.0D-01, 1.3D+00, 9.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.665832 7 C s 101 12.527531 4 C s
16 10.657341 1 C py 74 10.389163 3 C py
14 10.378748 1 C s 72 7.397436 3 C s
43 -6.836055 2 C s 45 5.722640 2 C py
44 5.183874 2 C px 217 5.109896 9 H s
Vector 84 Occ=0.000000D+00 E= 2.206388D-01
MO Center= -3.5D-01, -1.1D-01, -1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.023352 7 C s 102 -8.194624 4 C px
160 -7.729688 6 C px 315 7.022642 14 N s
14 6.829969 1 C s 101 6.814980 4 C s
257 -6.747266 12 N s 45 6.413988 2 C py
72 5.977445 3 C s 131 4.874917 5 C px
Vector 85 Occ=0.000000D+00 E= 2.228111D-01
MO Center= 2.2D-01, 9.4D-01, -1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.780233 2 C px 257 -9.213843 12 N s
188 8.231661 7 C s 315 6.468353 14 N s
344 5.703483 15 O s 160 -5.485870 6 C px
227 -4.544295 10 H s 74 -4.313854 3 C py
489 -4.291690 20 O s 286 4.033355 13 N s
Vector 86 Occ=0.000000D+00 E= 2.311964D-01
MO Center= 1.5D+00, -6.7D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.173468 5 C px 237 -7.019366 11 H s
103 5.930160 4 C py 132 -5.095841 5 C py
73 4.617599 3 C px 188 -4.373969 7 C s
133 4.371751 5 C pz 286 4.370379 13 N s
45 2.751599 2 C py 130 2.593781 5 C s
Vector 87 Occ=0.000000D+00 E= 2.363062D-01
MO Center= 4.6D-01, 1.0D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.134141 7 C s 101 -10.527112 4 C s
14 -9.926782 1 C s 16 -8.960116 1 C py
227 8.597002 10 H s 74 -7.648056 3 C py
190 -7.527303 7 C py 315 7.308902 14 N s
72 -7.302847 3 C s 15 -7.085714 1 C px
Vector 88 Occ=0.000000D+00 E= 2.400201D-01
MO Center= 6.7D-01, 2.9D-01, -2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.318979 7 C s 237 6.376563 11 H s
131 -5.751821 5 C px 14 -5.051050 1 C s
489 4.887714 20 O s 191 3.969529 7 C pz
15 -3.656294 1 C px 101 -3.415471 4 C s
315 -3.397451 14 N s 373 -3.395500 16 O s
Vector 89 Occ=0.000000D+00 E= 2.443133D-01
MO Center= -7.7D-01, -7.1D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.045373 7 C s 257 7.394610 12 N s
101 7.286184 4 C s 45 6.550120 2 C py
344 -6.526679 15 O s 16 6.354154 1 C py
75 -5.982223 3 C pz 14 5.919545 1 C s
431 -5.170178 18 O s 44 4.803890 2 C px
Vector 90 Occ=0.000000D+00 E= 2.477350D-01
MO Center= -3.8D-01, -2.7D-01, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -11.228305 3 C pz 74 9.544574 3 C py
16 8.876872 1 C py 188 -7.791129 7 C s
315 7.233309 14 N s 547 6.096160 23 H s
15 5.144558 1 C px 101 4.926710 4 C s
518 -4.778700 21 O s 104 4.750143 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.523558D-01
MO Center= -8.5D-03, -1.6D-01, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.710291 7 C s 45 16.630522 2 C py
286 14.692431 13 N s 101 12.075299 4 C s
103 11.098072 4 C py 14 10.510480 1 C s
257 -9.864473 12 N s 190 7.971110 7 C py
16 7.373822 1 C py 315 -6.255886 14 N s
Vector 92 Occ=0.000000D+00 E= 2.571391D-01
MO Center= -1.4D-01, 7.2D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.182353 7 C s 207 7.039548 8 H s
189 -5.178395 7 C px 46 -5.094139 2 C pz
16 -5.084829 1 C py 257 -4.707420 12 N s
315 4.617681 14 N s 75 4.566501 3 C pz
101 -4.460213 4 C s 287 -4.206333 13 N px
Vector 93 Occ=0.000000D+00 E= 2.597220D-01
MO Center= 4.4D-01, 8.3D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.800626 7 C s 16 17.498331 1 C py
74 9.791187 3 C py 101 9.598553 4 C s
43 -7.820379 2 C s 161 -7.633248 6 C py
14 7.416966 1 C s 227 7.189879 10 H s
132 7.099949 5 C py 315 5.875756 14 N s
Vector 94 Occ=0.000000D+00 E= 2.664286D-01
MO Center= 2.2D-01, 3.4D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.313218 14 N s 373 7.152991 16 O s
259 -6.014902 12 N py 286 4.784132 13 N s
344 -4.616653 15 O s 133 4.105770 5 C pz
162 -4.072301 6 C pz 260 -4.000259 12 N pz
103 3.646980 4 C py 74 -3.542949 3 C py
Vector 95 Occ=0.000000D+00 E= 2.738213D-01
MO Center= 4.2D-01, 1.1D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.886824 7 C s 315 7.689749 14 N s
74 7.244745 3 C py 73 -6.267587 3 C px
16 5.913379 1 C py 101 5.171952 4 C s
43 -5.132034 2 C s 287 -4.973065 13 N px
44 4.614794 2 C px 431 -4.415346 18 O s
Vector 96 Occ=0.000000D+00 E= 2.775729D-01
MO Center= 5.0D-01, 5.1D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.771111 7 C s 45 7.210528 2 C py
489 6.692416 20 O s 131 -6.458998 5 C px
402 5.974708 17 O s 317 5.867525 14 N py
287 -5.690998 13 N px 237 5.366490 11 H s
460 -4.936077 19 O s 44 4.550322 2 C px
Vector 97 Occ=0.000000D+00 E= 2.819551D-01
MO Center= 1.2D-01, -2.4D-03, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.946585 7 C s 315 -12.646109 14 N s
160 9.400245 6 C px 257 -9.354021 12 N s
45 -8.974499 2 C py 489 6.135785 20 O s
14 -6.105941 1 C s 287 -5.957658 13 N px
43 5.593147 2 C s 402 5.590423 17 O s
Vector 98 Occ=0.000000D+00 E= 2.906833D-01
MO Center= 1.4D-01, 6.5D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.989224 7 C s 16 -16.375913 1 C py
315 -14.334876 14 N s 257 -13.476660 12 N s
43 11.191952 2 C s 160 10.047441 6 C px
101 -8.692630 4 C s 161 8.648995 6 C py
460 8.035027 19 O s 102 7.976067 4 C px
Vector 99 Occ=0.000000D+00 E= 2.919094D-01
MO Center= 3.3D-01, 5.0D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.896580 6 C py 188 -11.033213 7 C s
15 7.532741 1 C px 132 -7.273999 5 C py
103 6.318998 4 C py 317 -5.831395 14 N py
102 -5.259405 4 C px 315 -5.246618 14 N s
14 5.079468 1 C s 257 5.028046 12 N s
Vector 100 Occ=0.000000D+00 E= 2.992063D-01
MO Center= 1.9D-01, 7.9D-01, 1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.050593 7 C s 16 -14.877572 1 C py
315 -10.413310 14 N s 74 -10.190216 3 C py
43 9.220371 2 C s 257 -8.642097 12 N s
161 8.206285 6 C py 44 -8.201999 2 C px
17 -7.947259 1 C pz 101 -7.229555 4 C s
Vector 101 Occ=0.000000D+00 E= 3.001221D-01
MO Center= -7.2D-02, 4.0D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.889578 7 C s 45 -8.394371 2 C py
14 -7.974255 1 C s 286 7.329288 13 N s
101 -6.831934 4 C s 17 -6.707482 1 C pz
16 -6.561465 1 C py 190 -5.581255 7 C py
46 4.968104 2 C pz 315 -4.960615 14 N s
Vector 102 Occ=0.000000D+00 E= 3.030771D-01
MO Center= -6.2D-02, -1.6D-01, -8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.932612 7 C s 286 17.515362 13 N s
103 13.856415 4 C py 14 -10.915328 1 C s
44 -10.369077 2 C px 16 -9.940426 1 C py
101 -9.596936 4 C s 17 8.724220 1 C pz
257 -8.628076 12 N s 46 -8.133303 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.100838D-01
MO Center= 6.6D-01, -2.7D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.578486 7 C s 315 -12.960255 14 N s
160 12.592064 6 C px 44 10.916385 2 C px
15 -9.340909 1 C px 287 9.325214 13 N px
489 8.667632 20 O s 402 -8.133269 17 O s
101 7.740454 4 C s 16 7.616222 1 C py
Vector 104 Occ=0.000000D+00 E= 3.145008D-01
MO Center= -2.8D-01, 6.2D-01, 2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.019538 7 C s 44 -22.586020 2 C px
101 -17.005693 4 C s 257 -16.290392 12 N s
74 -15.768933 3 C py 16 -15.376694 1 C py
14 -14.648621 1 C s 160 -14.003979 6 C px
315 13.556463 14 N s 72 -10.706846 3 C s
Vector 105 Occ=0.000000D+00 E= 3.168875D-01
MO Center= 3.0D-01, 3.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.199025 7 C s 160 -15.899671 6 C px
315 14.792920 14 N s 286 -14.610278 13 N s
14 13.007974 1 C s 257 -12.309031 12 N s
45 12.089404 2 C py 101 10.416434 4 C s
16 10.407233 1 C py 103 -9.132630 4 C py
Vector 106 Occ=0.000000D+00 E= 3.263896D-01
MO Center= -2.9D-01, 1.1D-01, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.853920 7 C s 45 14.947290 2 C py
103 11.254659 4 C py 101 10.806194 4 C s
16 10.597248 1 C py 286 9.223021 13 N s
14 8.944709 1 C s 315 -6.987048 14 N s
257 -6.527630 12 N s 190 6.480200 7 C py
Vector 107 Occ=0.000000D+00 E= 3.283923D-01
MO Center= -3.6D-01, 1.5D-02, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.924476 7 C s 45 16.335107 2 C py
103 14.885493 4 C py 257 -13.911033 12 N s
101 12.917890 4 C s 15 10.884154 1 C px
14 9.781009 1 C s 161 9.202129 6 C py
286 8.976932 13 N s 16 8.451568 1 C py
Vector 108 Occ=0.000000D+00 E= 3.328268D-01
MO Center= -1.4D-02, -1.5D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.526984 12 N s 160 -7.721385 6 C px
44 -7.538171 2 C px 315 6.840135 14 N s
132 6.489817 5 C py 287 6.473756 13 N px
402 -4.895252 17 O s 431 4.890557 18 O s
161 -4.650054 6 C py 227 -4.560177 10 H s
Vector 109 Occ=0.000000D+00 E= 3.386191D-01
MO Center= -3.5D-01, -5.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.131743 12 N s 315 -8.050953 14 N s
16 6.653252 1 C py 103 6.399299 4 C py
101 6.140564 4 C s 188 -6.131690 7 C s
160 5.857062 6 C px 286 5.426218 13 N s
72 4.977009 3 C s 14 4.155034 1 C s
Vector 110 Occ=0.000000D+00 E= 3.410314D-01
MO Center= -1.9D-01, 3.3D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.531200 7 C s 315 8.275623 14 N s
257 7.834474 12 N s 43 -6.050386 2 C s
16 5.488286 1 C py 160 -3.951236 6 C px
44 3.832925 2 C px 161 -3.813197 6 C py
460 -3.604574 19 O s 103 3.377755 4 C py
Vector 111 Occ=0.000000D+00 E= 3.477009D-01
MO Center= 6.8D-01, -4.3D-01, 5.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.399620 7 C s 286 -14.418570 13 N s
16 -14.310316 1 C py 45 -11.587242 2 C py
101 -11.245690 4 C s 103 -10.164647 4 C py
14 -8.744229 1 C s 44 -7.399712 2 C px
102 7.339115 4 C px 190 -6.943844 7 C py
Vector 112 Occ=0.000000D+00 E= 3.520548D-01
MO Center= -3.1D-01, -1.1D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.832416 7 C s 45 12.165899 2 C py
15 11.423943 1 C px 44 -11.077150 2 C px
257 -9.801169 12 N s 160 -7.469709 6 C px
103 7.465489 4 C py 101 7.105937 4 C s
14 6.996103 1 C s 190 6.133449 7 C py
Vector 113 Occ=0.000000D+00 E= 3.580141D-01
MO Center= 2.7D-01, 1.2D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.338559 2 C px 188 7.926884 7 C s
286 -7.463282 13 N s 15 7.074276 1 C px
160 -6.641187 6 C px 17 4.895611 1 C pz
162 -4.411413 6 C pz 189 -3.730808 7 C px
46 -3.653315 2 C pz 101 -3.593544 4 C s
Vector 114 Occ=0.000000D+00 E= 3.652752D-01
MO Center= 4.7D-01, 1.9D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.523944 6 C pz 16 6.392982 1 C py
17 -5.997442 1 C pz 73 5.109407 3 C px
188 -4.586160 7 C s 315 -3.423553 14 N s
46 3.367912 2 C pz 287 3.258478 13 N px
133 -3.219573 5 C pz 286 -3.217879 13 N s
Vector 115 Occ=0.000000D+00 E= 3.679500D-01
MO Center= -7.8D-02, -3.0D-01, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.806493 7 C s 16 15.725085 1 C py
101 13.106970 4 C s 14 10.641891 1 C s
74 8.858931 3 C py 72 8.760699 3 C s
15 7.594901 1 C px 43 -7.118621 2 C s
102 -6.644364 4 C px 45 6.196654 2 C py
Vector 116 Occ=0.000000D+00 E= 3.739783D-01
MO Center= -4.6D-01, 1.1D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.922796 2 C px 188 -7.356861 7 C s
286 5.324342 13 N s 131 4.768554 5 C px
257 4.739188 12 N s 489 4.510687 20 O s
317 4.486480 14 N py 315 -3.979532 14 N s
258 -3.853750 12 N px 45 3.805386 2 C py
Vector 117 Occ=0.000000D+00 E= 3.783872D-01
MO Center= 5.2D-01, -1.3D-01, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.586391 14 N s 75 6.347292 3 C pz
45 5.913321 2 C py 161 5.057493 6 C py
188 -4.263080 7 C s 74 -4.123788 3 C py
104 -3.885075 4 C pz 17 -3.822717 1 C pz
259 -3.136085 12 N py 14 3.126075 1 C s
Vector 118 Occ=0.000000D+00 E= 3.800765D-01
MO Center= 1.1D-01, -3.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.058716 7 C s 101 -23.721153 4 C s
16 -23.057880 1 C py 14 -20.778581 1 C s
72 -15.062108 3 C s 45 -14.375827 2 C py
74 -12.373527 3 C py 190 -10.972280 7 C py
130 -9.604350 5 C s 102 9.263819 4 C px
Vector 119 Occ=0.000000D+00 E= 3.884865D-01
MO Center= -6.3D-02, -6.9D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -9.511058 5 C py 188 -8.931960 7 C s
315 7.164544 14 N s 103 7.159809 4 C py
74 7.128161 3 C py 287 -6.714110 13 N px
46 6.294172 2 C pz 16 6.042657 1 C py
286 5.573137 13 N s 431 -5.403428 18 O s
Vector 120 Occ=0.000000D+00 E= 3.944364D-01
MO Center= -5.8D-01, -2.1D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.044032 6 C px 103 10.827327 4 C py
15 -10.088158 1 C px 161 10.071761 6 C py
132 -9.438984 5 C py 74 -8.996413 3 C py
16 -7.848402 1 C py 188 7.429927 7 C s
44 7.313945 2 C px 72 -6.877045 3 C s
Vector 121 Occ=0.000000D+00 E= 4.006604D-01
MO Center= -4.0D-01, -3.3D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.860336 7 C s 15 10.859367 1 C px
257 10.128530 12 N s 16 9.422832 1 C py
72 6.512524 3 C s 102 -6.362534 4 C px
160 -6.266760 6 C px 287 6.069879 13 N px
101 6.021740 4 C s 131 5.326659 5 C px
Vector 122 Occ=0.000000D+00 E= 4.084756D-01
MO Center= 4.7D-01, 1.5D-01, -6.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.462249 7 C s 45 -9.551259 2 C py
315 9.386889 14 N s 14 -7.324376 1 C s
259 6.613649 12 N py 101 -6.586127 4 C s
73 5.340243 3 C px 68 -5.105438 3 C s
75 -4.856744 3 C pz 547 4.790812 23 H s
Vector 123 Occ=0.000000D+00 E= 4.103772D-01
MO Center= -3.9D-01, -3.7D-02, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.089951 14 N py 45 6.087469 2 C py
259 -5.827701 12 N py 260 -5.713820 12 N pz
132 -5.279266 5 C py 46 5.089494 2 C pz
373 5.089081 16 O s 287 -5.028186 13 N px
489 -4.994771 20 O s 161 4.967883 6 C py
Vector 124 Occ=0.000000D+00 E= 4.157945D-01
MO Center= -1.4D-01, 1.3D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.926321 7 C s 257 9.991153 12 N s
45 -9.602451 2 C py 103 -8.115434 4 C py
132 7.593674 5 C py 14 -7.118290 1 C s
101 -6.849897 4 C s 72 -6.378815 3 C s
15 5.777278 1 C px 75 -5.764741 3 C pz
Vector 125 Occ=0.000000D+00 E= 4.187110D-01
MO Center= 8.2D-01, -1.3D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.768573 7 C s 15 -11.868503 1 C px
16 -9.317858 1 C py 45 -9.257085 2 C py
14 -9.231847 1 C s 101 -8.286969 4 C s
131 -8.145550 5 C px 160 7.208477 6 C px
257 -6.720956 12 N s 102 5.814436 4 C px
Vector 126 Occ=0.000000D+00 E= 4.221372D-01
MO Center= 8.9D-02, 4.5D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -8.784152 1 C py 188 8.291529 7 C s
287 -7.887650 13 N px 102 7.764639 4 C px
14 -6.492056 1 C s 72 -6.175849 3 C s
74 -6.094651 3 C py 431 -5.470823 18 O s
101 -5.265534 4 C s 131 -5.118953 5 C px
Vector 127 Occ=0.000000D+00 E= 4.293991D-01
MO Center= -3.1D-01, -7.1D-02, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.306969 7 C s 160 -8.497019 6 C px
257 7.385190 12 N s 101 -6.719400 4 C s
286 6.653316 13 N s 259 -6.510442 12 N py
72 -6.215292 3 C s 132 5.953737 5 C py
287 5.941815 13 N px 104 5.680422 4 C pz
Vector 128 Occ=0.000000D+00 E= 4.310165D-01
MO Center= -4.9D-01, -5.6D-01, -3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.085379 1 C px 287 -6.680866 13 N px
188 5.319049 7 C s 44 -5.272664 2 C px
317 -4.727843 14 N py 45 -4.632576 2 C py
132 -4.378484 5 C py 431 -4.272630 18 O s
316 4.200751 14 N px 16 -4.157797 1 C py
Vector 129 Occ=0.000000D+00 E= 4.345008D-01
MO Center= -2.7D-01, -4.4D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.679575 7 C s 45 7.992464 2 C py
104 5.998167 4 C pz 103 5.362155 4 C py
289 -5.069399 13 N pz 315 4.282852 14 N s
184 -4.092003 7 C s 286 -4.000572 13 N s
133 -3.665752 5 C pz 288 -3.535897 13 N py
Vector 130 Occ=0.000000D+00 E= 4.406530D-01
MO Center= 7.6D-01, 6.8D-01, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.644089 7 C s 16 -22.658250 1 C py
101 -15.653451 4 C s 43 11.258439 2 C s
14 -10.993714 1 C s 45 -9.037729 2 C py
74 -8.180375 3 C py 72 -7.817508 3 C s
162 -7.659965 6 C pz 102 6.663684 4 C px
Vector 131 Occ=0.000000D+00 E= 4.451516D-01
MO Center= 1.1D-01, 7.1D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -24.546672 1 C py 101 -10.328198 4 C s
161 8.569719 6 C py 257 -7.982311 12 N s
131 7.771450 5 C px 43 7.436875 2 C s
188 5.741431 7 C s 17 5.707250 1 C pz
216 5.636278 9 H s 72 -5.579336 3 C s
Vector 132 Occ=0.000000D+00 E= 4.477624D-01
MO Center= -1.4D-01, -7.6D-01, -7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -12.054031 5 C px 160 10.028178 6 C px
44 9.698875 2 C px 287 -9.500700 13 N px
74 9.451420 3 C py 257 8.620694 12 N s
188 -8.505454 7 C s 102 8.295074 4 C px
161 7.750692 6 C py 317 -7.424449 14 N py
Vector 133 Occ=0.000000D+00 E= 4.513315D-01
MO Center= -2.8D-02, -5.4D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 8.488203 6 C px 45 -8.072240 2 C py
188 7.218381 7 C s 316 -6.711447 14 N px
73 6.683502 3 C px 17 6.136211 1 C pz
15 -5.427457 1 C px 286 -5.159659 13 N s
46 -4.759818 2 C pz 39 -4.573337 2 C s
Vector 134 Occ=0.000000D+00 E= 4.545123D-01
MO Center= -2.5D-01, 6.8D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.450340 7 C s 16 -20.150033 1 C py
101 -18.588430 4 C s 14 -15.364489 1 C s
44 -14.111168 2 C px 74 -12.785394 3 C py
43 10.577251 2 C s 72 -9.243025 3 C s
45 -9.080264 2 C py 73 8.127276 3 C px
Vector 135 Occ=0.000000D+00 E= 4.577023D-01
MO Center= 2.1D-01, 1.2D+00, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.830687 7 C s 15 -13.776655 1 C px
16 -11.600041 1 C py 317 10.689809 14 N py
101 -8.830393 4 C s 103 -7.905091 4 C py
14 -7.443621 1 C s 489 7.386631 20 O s
460 -7.360361 19 O s 72 -6.896527 3 C s
Vector 136 Occ=0.000000D+00 E= 4.616694D-01
MO Center= 1.8D-03, -6.5D-01, -8.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -10.435225 1 C px 44 9.649711 2 C px
160 9.138953 6 C px 316 -6.046601 14 N px
104 5.692774 4 C pz 75 -5.662548 3 C pz
162 5.445519 6 C pz 73 -5.205837 3 C px
133 -4.573438 5 C pz 45 -4.569034 2 C py
Vector 137 Occ=0.000000D+00 E= 4.687553D-01
MO Center= -3.6D-01, 7.9D-01, 9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 18.716386 2 C py 188 -17.682926 7 C s
103 10.751619 4 C py 161 9.086516 6 C py
46 -9.010918 2 C pz 17 7.513776 1 C pz
74 -7.421663 3 C py 131 -6.925500 5 C px
257 -6.683955 12 N s 132 -6.669922 5 C py
Vector 138 Occ=0.000000D+00 E= 4.699308D-01
MO Center= 5.0D-01, 3.2D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.968353 7 C s 16 15.184026 1 C py
101 10.141969 4 C s 74 8.927608 3 C py
43 -7.072204 2 C s 75 -6.451452 3 C pz
14 6.369632 1 C s 17 -5.836502 1 C pz
46 5.657392 2 C pz 102 -5.652040 4 C px
Vector 139 Occ=0.000000D+00 E= 4.770608D-01
MO Center= -4.4D-02, -5.7D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -10.876477 5 C py 161 8.648905 6 C py
74 -7.395520 3 C py 103 7.324413 4 C py
257 -6.936317 12 N s 16 -6.422938 1 C py
316 -6.408288 14 N px 160 6.374162 6 C px
188 6.096320 7 C s 286 -5.645215 13 N s
Vector 140 Occ=0.000000D+00 E= 4.802487D-01
MO Center= 3.1D-01, -8.4D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.564495 4 C py 132 -12.380151 5 C py
161 10.090258 6 C py 317 -9.145984 14 N py
74 -8.619691 3 C py 288 -8.072687 13 N py
489 -7.051330 20 O s 45 6.925096 2 C py
188 -6.885167 7 C s 315 6.700931 14 N s
Vector 141 Occ=0.000000D+00 E= 4.878150D-01
MO Center= -2.8D-01, 5.4D-01, -7.2D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.157536 6 C py 317 -10.152522 14 N py
257 9.137903 12 N s 132 -8.451358 5 C py
15 6.919720 1 C px 45 -5.286460 2 C py
259 5.193970 12 N py 460 4.891100 19 O s
373 -4.769979 16 O s 39 4.263499 2 C s
Vector 142 Occ=0.000000D+00 E= 4.926026D-01
MO Center= 7.2D-02, -8.5D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.980095 4 C py 188 -10.251775 7 C s
74 9.715310 3 C py 288 9.668557 13 N py
431 8.839084 18 O s 132 8.407958 5 C py
131 8.145695 5 C px 287 7.521553 13 N px
97 -7.117743 4 C s 160 -7.021877 6 C px
Vector 143 Occ=0.000000D+00 E= 4.949919D-01
MO Center= -9.0D-01, 6.2D-01, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.450692 7 C s 15 -9.953641 1 C px
160 7.083654 6 C px 286 -5.923906 13 N s
402 5.497954 17 O s 101 -5.391864 4 C s
10 -5.211349 1 C s 316 -5.095898 14 N px
14 -4.807387 1 C s 373 4.515652 16 O s
Vector 144 Occ=0.000000D+00 E= 5.027047D-01
MO Center= -2.1D-01, -1.1D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.035145 2 C px 74 13.075662 3 C py
287 -12.084158 13 N px 15 -11.470005 1 C px
102 9.821354 4 C px 73 -8.543365 3 C px
402 8.094010 17 O s 103 -7.859253 4 C py
160 7.508481 6 C px 315 7.315232 14 N s
center of mass
--------------
x = 0.05535732 y = -0.03247924 z = 0.02824947
moments of inertia (a.u.)
------------------
3789.165926913618 -138.990963940593 -638.130225993833
-138.990963940593 3591.759580280286 245.733736989829
-638.130225993833 245.733736989829 6580.160318460269
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.410289 -3.135453 -3.135453 5.860618
1 0 1 0 0.932307 -0.551691 -0.551691 2.035690
1 0 0 1 -0.211531 -0.877410 -0.877410 1.543290
2 2 0 0 -104.270862 -863.350726 -863.350726 1622.430590
2 1 1 0 -0.419544 -38.590510 -38.590510 76.761477
2 1 0 1 -4.788710 -166.697353 -166.697353 328.605995
2 0 2 0 -102.121560 -929.475594 -929.475594 1756.829629
2 0 1 1 0.481798 63.662664 63.662664 -126.843530
2 0 0 2 -75.495260 -143.654622 -143.654622 211.813984
Line search:
step= 1.00 grad=-6.1D-04 hess= 2.4D-04 energy= -960.260955 mode=downhill
new step= 1.29 predicted energy= -960.260974
--------
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 C 6.0000 0.20527571 1.36577977 -0.04857826
2 C 6.0000 -0.99150924 0.68851385 -0.19005521
3 C 6.0000 -1.13145413 -0.79498182 -0.37031122
4 C 6.0000 0.05583281 -1.46586323 0.21069728
5 C 6.0000 1.23275638 -0.82732733 0.39394886
6 C 6.0000 1.34835555 0.56289393 0.21463170
7 C 6.0000 0.30561604 2.84720724 -0.25362925
8 H 1.0000 1.20422940 3.07838111 -0.82034658
9 H 1.0000 0.42964834 3.35650853 0.70405239
10 H 1.0000 -0.57962140 3.24489503 -0.73526626
11 H 1.0000 2.09480927 -1.37931159 0.73445289
12 N 7.0000 -2.22368162 1.37113892 -0.34181273
13 N 7.0000 -0.06023313 -2.84335843 0.56391662
14 N 7.0000 2.65515155 1.09182102 0.40087804
15 O 8.0000 -3.12570808 0.76986281 -0.94901611
16 O 8.0000 -2.39956009 2.48379285 0.14790174
17 O 8.0000 0.91646278 -3.43087326 1.02370631
18 O 8.0000 -1.15065191 -3.38531144 0.39713236
19 O 8.0000 2.81144842 2.30682351 0.53799679
20 O 8.0000 3.60343538 0.30572975 0.44168363
21 O 8.0000 -1.23691485 -1.15339516 -1.75861111
22 H 1.0000 -2.07040641 -0.76133780 -2.04449471
23 H 1.0000 -2.03558846 -1.14571192 0.13557964
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7402517332
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9319638313 2.1939733416 1.5144699468
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.96364E-07
Largest S eigenvalue : 5.74202E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.96D-07 9.20D-07 1.04D-06 1.25D-06 3.14D-06 5.74D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 105466.5
Time prior to 1st pass: 105466.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685049
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2608021759 -2.23D+03 1.62D-04 1.14D-03105829.0
d= 0,ls=0.0,diis 2 -960.2609703809 -1.68D-04 1.75D-05 1.79D-05106191.3
d= 0,ls=0.0,diis 3 -960.2609703233 5.75D-08 8.95D-06 3.32D-05106552.9
Total DFT energy = -960.260970323345
One electron energy = -3859.776794836082
Coulomb energy = 1746.988621142070
Exchange-Corr. energy = -120.213048362542
Nuclear repulsion energy = 1272.740251733208
Numeric. integr. density = 125.999958095208
Total iterative time = 1086.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011761D+01
MO Center= 3.1D-01, 2.8D+00, -2.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565131 7 C s 176 0.454888 7 C s
Vector 18 Occ=2.000000D+00 E=-1.144711D+00
MO Center= -2.5D+00, 1.5D+00, -3.6D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.391148 12 N s 365 0.270821 16 O s
336 0.255296 15 O s 369 0.153196 16 O s
Vector 19 Occ=2.000000D+00 E=-1.140440D+00
MO Center= -8.6D-02, -3.1D+00, 6.3D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.392876 13 N s 423 -0.264373 18 O s
394 -0.260561 17 O s
Vector 20 Occ=2.000000D+00 E=-1.138700D+00
MO Center= 2.9D+00, 1.2D+00, 4.4D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.390783 14 N s 452 -0.262732 19 O s
481 -0.261341 20 O s 456 -0.150846 19 O s
Vector 21 Occ=2.000000D+00 E=-9.650447D-01
MO Center= -2.4D+00, 1.2D+00, -4.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.338086 16 O s 336 -0.336945 15 O s
369 0.237757 16 O s 340 -0.235838 15 O s
251 0.158478 12 N py
Vector 22 Occ=2.000000D+00 E=-9.593484D-01
MO Center= -1.7D-01, -3.0D+00, 6.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.350317 17 O s 423 -0.346210 18 O s
398 0.252335 17 O s 427 -0.247716 18 O s
279 0.197366 13 N px
Vector 23 Occ=2.000000D+00 E=-9.558111D-01
MO Center= 3.0D+00, 1.2D+00, 4.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356265 19 O s 481 -0.354438 20 O s
456 0.257462 19 O s 485 -0.252515 20 O s
309 0.194526 14 N py
Vector 24 Occ=2.000000D+00 E=-9.395730D-01
MO Center= -1.4D+00, -8.8D-01, -1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.472869 21 O s 514 -0.312930 21 O s
64 -0.164159 3 C s 506 0.160309 21 O s
Vector 25 Occ=2.000000D+00 E=-8.118865D-01
MO Center= 3.0D-01, 2.3D-01, 2.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.238530 6 C s 6 -0.217168 1 C s
35 -0.195742 2 C s 122 -0.184564 5 C s
93 -0.174908 4 C s
Vector 26 Occ=2.000000D+00 E=-7.510852D-01
MO Center= -3.4D-01, -3.5D-01, 8.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.259638 4 C s 35 0.210283 2 C s
122 -0.169469 5 C s 6 0.165439 1 C s
Vector 27 Occ=2.000000D+00 E=-7.381580D-01
MO Center= 4.8D-01, 2.1D-01, 8.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251180 6 C s 35 -0.173884 2 C s
93 -0.161091 4 C s
Vector 28 Occ=2.000000D+00 E=-6.703644D-01
MO Center= 1.3D-01, 1.6D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.294335 7 C s 6 -0.220183 1 C s
Vector 29 Occ=2.000000D+00 E=-6.328586D-01
MO Center= 3.8D-01, -4.9D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.206228 13 N s 307 0.171078 14 N s
122 -0.165134 5 C s
Vector 30 Occ=2.000000D+00 E=-6.097924D-01
MO Center= -2.4D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.317956 3 C s 122 -0.267717 5 C s
Vector 31 Occ=2.000000D+00 E=-5.754813D-01
MO Center= 1.1D-01, 9.0D-01, -6.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.278551 7 C s 6 -0.218123 1 C s
278 -0.151574 13 N s
Vector 32 Occ=2.000000D+00 E=-5.003287D-01
MO Center= -5.4D-01, 1.1D+00, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.227353 12 N s 340 0.205952 15 O s
336 0.191106 15 O s 307 0.177450 14 N s
369 0.175449 16 O s 365 0.172592 16 O s
35 0.159052 2 C s 485 -0.150508 20 O s
Vector 33 Occ=2.000000D+00 E=-4.908652D-01
MO Center= 2.4D-01, -5.1D-02, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.175377 13 N s 456 0.173519 19 O s
307 -0.171261 14 N s 452 0.162894 19 O s
93 -0.161706 4 C s
Vector 34 Occ=2.000000D+00 E=-4.669574D-01
MO Center= 2.0D-01, -1.6D+00, 4.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.193127 17 O s 427 -0.192399 18 O s
188 -0.185713 7 C s 394 -0.183157 17 O s
423 -0.180525 18 O s 278 0.179840 13 N s
280 -0.167500 13 N py
Vector 35 Occ=2.000000D+00 E=-4.533346D-01
MO Center= -5.6D-01, 4.7D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.199074 7 C s 252 -0.150264 12 N pz
Vector 36 Occ=2.000000D+00 E=-4.403906D-01
MO Center= 1.1D+00, 1.4D-01, 3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.353792 7 C s 16 0.228660 1 C py
310 0.222906 14 N pz 101 0.154670 4 C s
Vector 37 Occ=2.000000D+00 E=-4.345876D-01
MO Center= -6.9D-01, -9.6D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.223354 13 N pz 252 -0.182092 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.288142D-01
MO Center= 1.3D-01, 9.0D-01, 6.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.197367 14 N pz 252 -0.154872 12 N pz
Vector 39 Occ=2.000000D+00 E=-4.244789D-01
MO Center= 5.5D-01, -2.7D-01, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.158484 14 N px
Vector 40 Occ=2.000000D+00 E=-4.235595D-01
MO Center= -1.3D-01, 2.0D-01, -3.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.242298 7 C s 340 -0.171007 15 O s
250 -0.168309 12 N px
Vector 41 Occ=2.000000D+00 E=-4.133706D-01
MO Center= 1.0D-01, -6.5D-01, -1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.166039 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.078676D-01
MO Center= -1.0D+00, -6.2D-01, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.173462 3 C s 251 -0.152655 12 N py
Vector 43 Occ=2.000000D+00 E=-4.059686D-01
MO Center= 6.9D-01, -6.6D-01, 2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.145215 14 N py 427 0.143388 18 O s
456 0.140854 19 O s
Vector 44 Occ=2.000000D+00 E=-3.835871D-01
MO Center= 6.5D-01, 4.8D-01, 8.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.141697 7 C py 6 0.138368 1 C s
124 -0.132131 5 C py 188 0.128426 7 C s
Vector 45 Occ=2.000000D+00 E=-3.744991D-01
MO Center= -4.9D-01, -5.4D-02, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.144675 3 C py
Vector 46 Occ=2.000000D+00 E=-3.315124D-01
MO Center= 3.5D-01, 2.4D+00, -1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.243525 7 C pz 215 -0.209026 9 H s
179 -0.166854 7 C pz 187 -0.159984 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.204728D-01
MO Center= -1.9D-02, 2.8D-01, -4.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.159904 7 C px
Vector 48 Occ=2.000000D+00 E=-3.062629D-01
MO Center= 3.9D-02, 1.1D+00, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.204656 1 C py 182 0.170896 7 C py
188 -0.168289 7 C s
Vector 49 Occ=2.000000D+00 E=-2.951332D-01
MO Center= 1.5D-01, 1.2D+00, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171455 7 C px 225 0.168179 10 H s
Vector 50 Occ=2.000000D+00 E=-2.673066D-01
MO Center= -5.6D-01, -3.5D-01, -5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.172824 21 O s 511 -0.157831 21 O px
Vector 51 Occ=2.000000D+00 E=-2.491227D-01
MO Center= 3.7D-01, 3.2D-02, -6.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.182532 5 C pz 154 0.180181 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.210619D-01
MO Center= -5.9D-01, 5.4D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.199620 16 O px 370 0.184520 16 O px
337 0.159528 15 O px 453 -0.156111 19 O px
Vector 53 Occ=2.000000D+00 E=-2.133816D-01
MO Center= -2.0D+00, 7.9D-01, -2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.245899 16 O pz 339 0.234891 15 O pz
372 -0.226947 16 O pz 343 0.218537 15 O pz
44 0.209001 2 C px 257 0.187812 12 N s
364 -0.165720 16 O pz 335 0.157747 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.095263D-01
MO Center= -6.3D-01, -1.2D+00, 2.1D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.196064 17 O py 188 0.192612 7 C s
257 0.185574 12 N s 400 0.176786 17 O py
Vector 55 Occ=2.000000D+00 E=-2.072462D-01
MO Center= -3.7D-01, -2.8D+00, 4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.274232 17 O pz 401 -0.249443 17 O pz
426 0.246452 18 O pz 430 0.224334 18 O pz
393 -0.184675 17 O pz 422 0.165335 18 O pz
44 0.162588 2 C px
Vector 56 Occ=2.000000D+00 E=-2.065518D-01
MO Center= 2.2D+00, 5.3D-01, 4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.266759 14 N s 484 -0.238778 20 O pz
488 -0.218314 20 O pz 188 0.187269 7 C s
455 0.181544 19 O pz 160 0.173532 6 C px
459 0.168308 19 O pz 480 -0.160889 20 O pz
453 -0.154269 19 O px
Vector 57 Occ=2.000000D+00 E=-2.035666D-01
MO Center= 2.1D+00, 8.6D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.231352 19 O pz 459 -0.212616 19 O pz
484 0.206271 20 O pz 488 0.188593 20 O pz
188 -0.186315 7 C s 482 -0.167607 20 O px
451 -0.156024 19 O pz 486 -0.150431 20 O px
Vector 58 Occ=2.000000D+00 E=-1.952840D-01
MO Center= -2.0D+00, 1.1D+00, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.299773 16 O px 370 0.288552 16 O px
338 0.222781 15 O py 362 0.203016 16 O px
342 0.201699 15 O py 334 0.152505 15 O py
Vector 59 Occ=2.000000D+00 E=-1.897051D-01
MO Center= -5.8D-01, -1.3D+00, -3.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.210785 21 O py 516 0.202811 21 O py
426 -0.154194 18 O pz
Vector 60 Occ=2.000000D+00 E=-1.832941D-01
MO Center= -1.0D-01, -1.9D+00, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.195263 17 O py 429 0.194207 18 O py
400 -0.194136 17 O py 425 0.191909 18 O py
287 0.187119 13 N px 395 -0.176963 17 O px
431 0.160245 18 O s 132 0.156171 5 C py
424 -0.154302 18 O px 399 -0.153759 17 O px
Vector 61 Occ=2.000000D+00 E=-1.808666D-01
MO Center= 2.2D+00, 9.5D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.281854 19 O px 457 -0.275737 19 O px
483 0.247420 20 O py 487 0.219350 20 O py
449 -0.191147 19 O px 317 -0.187980 14 N py
460 0.187964 19 O s 479 0.169867 20 O py
Vector 62 Occ=2.000000D+00 E=-1.740871D-01
MO Center= -3.9D-01, -1.3D-01, -2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.195225 7 C s 516 0.181052 21 O py
512 0.177333 21 O py 38 0.174429 2 C pz
9 0.168727 1 C pz 96 -0.154682 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.101885D-01
MO Center= 1.9D-01, 4.4D-02, 6.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219997 6 C pz 158 -0.216711 6 C pz
38 0.194975 2 C pz 42 0.183776 2 C pz
96 0.168596 4 C pz 100 0.160548 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.772930D-02
MO Center= -8.3D-01, 8.6D-02, 3.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.213717 12 N pz 13 0.213225 1 C pz
252 -0.190331 12 N pz 227 -0.190069 10 H s
9 0.187500 1 C pz 129 -0.171991 5 C pz
372 0.162286 16 O pz 17 0.159482 1 C pz
285 0.159377 13 N pz 343 0.154903 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.101777D-02
MO Center= 1.2D+00, -9.4D-02, 3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.868145 7 C s 16 0.525640 1 C py
101 0.367820 4 C s 74 0.347813 3 C py
547 0.294118 23 H s 14 0.286977 1 C s
314 -0.281031 14 N pz 45 0.261841 2 C py
310 -0.245776 14 N pz 43 -0.237417 2 C s
Vector 66 Occ=0.000000D+00 E= 8.214251D-02
MO Center= -6.1D-03, -1.2D-02, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.701610 3 C pz 227 -0.626586 10 H s
537 -0.609359 22 H s 104 0.538778 4 C pz
44 -0.458671 2 C px 547 0.422596 23 H s
189 -0.364473 7 C px 74 0.352931 3 C py
15 0.298709 1 C px 289 -0.292118 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.780176D-02
MO Center= 8.9D-02, 3.1D+00, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.799397 7 C s 101 3.721975 4 C s
45 3.413307 2 C py 14 3.063739 1 C s
43 -2.992322 2 C s 16 2.967197 1 C py
74 2.771119 3 C py 44 2.473510 2 C px
217 1.924425 9 H s 207 1.823688 8 H s
Vector 68 Occ=0.000000D+00 E= 1.122104D-01
MO Center= -1.6D+00, 1.1D-01, -3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.583592 7 C s 101 -6.125762 4 C s
14 -5.525783 1 C s 72 -4.886587 3 C s
547 4.006958 23 H s 16 -3.944057 1 C py
73 3.700212 3 C px 102 3.175107 4 C px
45 -2.917749 2 C py 130 -2.793806 5 C s
Vector 69 Occ=0.000000D+00 E= 1.191752D-01
MO Center= -1.9D-02, 1.3D+00, 4.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.449663 7 C s 217 3.615574 9 H s
227 -3.160065 10 H s 237 2.735775 11 H s
101 2.236500 4 C s 191 -2.156867 7 C pz
75 -2.008698 3 C pz 74 1.903300 3 C py
131 -1.852012 5 C px 16 1.800922 1 C py
Vector 70 Occ=0.000000D+00 E= 1.252356D-01
MO Center= 1.6D+00, 2.5D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.529277 11 H s 131 -3.882278 5 C px
188 3.870806 7 C s 132 2.881042 5 C py
207 2.846886 8 H s 217 -2.547042 9 H s
547 -2.389900 23 H s 286 -2.330815 13 N s
103 -2.163121 4 C py 315 -1.764286 14 N s
Vector 71 Occ=0.000000D+00 E= 1.362179D-01
MO Center= -1.6D+00, 4.7D-01, -4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.172309 10 H s 547 -4.055017 23 H s
75 3.552223 3 C pz 16 -2.904627 1 C py
217 2.737717 9 H s 74 -2.704272 3 C py
188 2.509731 7 C s 537 2.432376 22 H s
104 -1.916805 4 C pz 189 -1.594072 7 C px
Vector 72 Occ=0.000000D+00 E= 1.401974D-01
MO Center= 2.3D-01, 1.7D+00, -7.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.687759 10 H s 207 4.361587 8 H s
237 -4.360093 11 H s 547 3.702647 23 H s
189 -3.357862 7 C px 131 3.074233 5 C px
73 2.967854 3 C px 132 -2.438978 5 C py
16 -2.092438 1 C py 188 1.600379 7 C s
Vector 73 Occ=0.000000D+00 E= 1.457816D-01
MO Center= -2.1D-01, 5.6D-01, -4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.564856 9 H s 188 2.549914 7 C s
207 2.350662 8 H s 191 2.267085 7 C pz
227 2.217399 10 H s 44 -1.785307 2 C px
75 -1.686196 3 C pz 257 -1.559772 12 N s
17 -1.507414 1 C pz 45 -1.477631 2 C py
Vector 74 Occ=0.000000D+00 E= 1.522673D-01
MO Center= 6.0D-02, 1.3D+00, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.526219 7 C s 257 7.467622 12 N s
44 7.235081 2 C px 43 -5.382005 2 C s
315 5.356501 14 N s 16 5.124231 1 C py
101 4.011506 4 C s 190 3.985884 7 C py
14 3.852739 1 C s 45 3.512746 2 C py
Vector 75 Occ=0.000000D+00 E= 1.669871D-01
MO Center= 2.5D-01, -1.6D+00, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.183274 13 N s 103 9.004367 4 C py
161 3.861508 6 C py 45 3.191693 2 C py
160 2.785038 6 C px 237 2.496974 11 H s
132 -2.334315 5 C py 72 -2.314302 3 C s
131 -2.269384 5 C px 97 -2.161555 4 C s
Vector 76 Occ=0.000000D+00 E= 1.783148D-01
MO Center= 7.7D-01, 4.0D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.327843 7 C s 101 6.673304 4 C s
16 6.616810 1 C py 44 6.113256 2 C px
315 -5.778128 14 N s 160 5.534107 6 C px
14 5.510216 1 C s 257 3.988779 12 N s
72 3.814294 3 C s 74 3.599451 3 C py
Vector 77 Occ=0.000000D+00 E= 1.813444D-01
MO Center= 6.6D-03, 1.9D-02, -9.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.343624 7 C s 16 11.447181 1 C py
160 -10.103228 6 C px 45 9.739884 2 C py
101 9.326647 4 C s 14 9.179642 1 C s
257 -9.019435 12 N s 15 8.281813 1 C px
44 -7.437948 2 C px 102 -6.883648 4 C px
Vector 78 Occ=0.000000D+00 E= 1.873566D-01
MO Center= -1.2D-01, 9.0D-01, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.762171 7 C s 16 -7.838925 1 C py
44 -7.290896 2 C px 101 -7.184215 4 C s
14 -6.131488 1 C s 45 -4.431502 2 C py
160 -4.366424 6 C px 190 -4.093367 7 C py
315 3.750456 14 N s 74 -3.741637 3 C py
Vector 79 Occ=0.000000D+00 E= 1.932321D-01
MO Center= 2.3D-01, 3.7D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.667717 7 C s 14 -11.688556 1 C s
101 -11.675034 4 C s 16 -10.478694 1 C py
45 -8.205090 2 C py 190 -7.631526 7 C py
286 7.176133 13 N s 72 -6.576521 3 C s
46 -6.328421 2 C pz 17 6.232874 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.979669D-01
MO Center= 1.3D-01, 1.0D+00, -3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.862883 4 C py 460 3.268432 19 O s
315 -3.096280 14 N s 547 2.839710 23 H s
191 -2.780793 7 C pz 227 -2.494349 10 H s
237 2.474417 11 H s 286 2.382434 13 N s
161 2.235452 6 C py 373 2.105151 16 O s
Vector 81 Occ=0.000000D+00 E= 2.084309D-01
MO Center= -7.2D-01, 1.1D+00, -7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.180455 4 C s 73 -6.143999 3 C px
14 6.122408 1 C s 188 -6.019532 7 C s
72 5.805177 3 C s 207 -5.024614 8 H s
190 4.125743 7 C py 547 -4.124195 23 H s
130 3.981458 5 C s 46 -3.788908 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.158571D-01
MO Center= -1.3D+00, -5.7D-02, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -7.656960 3 C px 547 -7.505720 23 H s
286 4.359026 13 N s 207 3.675148 8 H s
257 3.559950 12 N s 189 -3.357318 7 C px
15 2.877194 1 C px 74 -2.812602 3 C py
103 2.327243 4 C py 431 -2.179362 18 O s
Vector 83 Occ=0.000000D+00 E= 2.172919D-01
MO Center= 1.2D-01, 1.4D+00, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.214796 7 C s 101 -12.503236 4 C s
16 -10.856290 1 C py 14 -10.522757 1 C s
74 -10.449245 3 C py 72 -7.331926 3 C s
43 6.818583 2 C s 45 -5.671183 2 C py
217 -5.241127 9 H s 44 -5.210941 2 C px
Vector 84 Occ=0.000000D+00 E= 2.206143D-01
MO Center= -3.3D-01, -1.5D-01, -1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.474797 7 C s 102 -8.089604 4 C px
160 -7.737489 6 C px 315 7.000602 14 N s
257 -6.759470 12 N s 14 6.664069 1 C s
101 6.516877 4 C s 45 6.233047 2 C py
72 5.790599 3 C s 131 4.925900 5 C px
Vector 85 Occ=0.000000D+00 E= 2.228806D-01
MO Center= 2.4D-01, 9.1D-01, -1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.783465 2 C px 257 9.327211 12 N s
188 -7.857902 7 C s 315 -6.554667 14 N s
344 -5.699440 15 O s 160 5.526182 6 C px
227 4.560351 10 H s 489 4.326398 20 O s
74 4.131015 3 C py 15 -3.850158 1 C px
Vector 86 Occ=0.000000D+00 E= 2.311589D-01
MO Center= 1.5D+00, -6.8D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -7.160403 5 C px 237 7.029784 11 H s
103 -5.966007 4 C py 132 5.160885 5 C py
73 -4.603743 3 C px 286 -4.402002 13 N s
133 -4.338131 5 C pz 188 4.239129 7 C s
45 -2.707997 2 C py 130 -2.571960 5 C s
Vector 87 Occ=0.000000D+00 E= 2.362392D-01
MO Center= 4.6D-01, 1.0D+00, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.559761 7 C s 101 10.620264 4 C s
14 10.138318 1 C s 16 9.196230 1 C py
227 -8.589693 10 H s 74 7.682152 3 C py
190 7.619178 7 C py 72 7.360004 3 C s
315 -7.213124 14 N s 15 7.102870 1 C px
Vector 88 Occ=0.000000D+00 E= 2.400013D-01
MO Center= 6.8D-01, 2.9D-01, -2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.632393 7 C s 237 -6.398583 11 H s
131 5.773326 5 C px 14 5.180385 1 C s
489 -4.885481 20 O s 191 -4.028895 7 C pz
15 3.655468 1 C px 101 3.503378 4 C s
315 3.386202 14 N s 344 -3.378050 15 O s
Vector 89 Occ=0.000000D+00 E= 2.443863D-01
MO Center= -7.5D-01, -7.2D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.092776 7 C s 257 7.374366 12 N s
101 7.237838 4 C s 45 6.606091 2 C py
344 -6.554568 15 O s 16 6.350968 1 C py
14 5.986613 1 C s 75 -5.857352 3 C pz
431 -5.172916 18 O s 44 4.816177 2 C px
Vector 90 Occ=0.000000D+00 E= 2.476553D-01
MO Center= -3.9D-01, -2.7D-01, -4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 11.305537 3 C pz 74 -9.499377 3 C py
16 -9.169496 1 C py 188 8.285312 7 C s
315 -7.137493 14 N s 547 -6.056269 23 H s
15 -5.142709 1 C px 101 -5.129924 4 C s
104 -4.789534 4 C pz 518 4.742521 21 O s
Vector 91 Occ=0.000000D+00 E= 2.523600D-01
MO Center= -2.3D-03, -1.7D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.728240 7 C s 45 -16.626434 2 C py
286 -14.697486 13 N s 101 -11.962266 4 C s
103 -11.157279 4 C py 14 -10.634177 1 C s
257 9.841768 12 N s 190 -7.991313 7 C py
16 -7.338557 1 C py 315 6.418785 14 N s
Vector 92 Occ=0.000000D+00 E= 2.573609D-01
MO Center= -1.6D-01, 8.0D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.115268 8 H s 188 -6.444052 7 C s
257 5.084107 12 N s 46 5.001752 2 C pz
189 4.950077 7 C px 315 -4.687529 14 N s
75 -4.516285 3 C pz 16 4.170562 1 C py
191 -4.143126 7 C pz 287 4.073325 13 N px
Vector 93 Occ=0.000000D+00 E= 2.596877D-01
MO Center= 4.6D-01, 8.3D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.178487 7 C s 16 -17.698292 1 C py
101 -9.667660 4 C s 74 -9.601264 3 C py
43 7.693954 2 C s 14 -7.645679 1 C s
161 7.575364 6 C py 132 -7.272437 5 C py
227 -7.262058 10 H s 72 -5.628335 3 C s
Vector 94 Occ=0.000000D+00 E= 2.666260D-01
MO Center= 2.1D-01, 3.4D-01, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.372491 14 N s 373 -7.182986 16 O s
259 6.067824 12 N py 286 -4.715059 13 N s
344 4.664252 15 O s 162 4.093831 6 C pz
133 -4.089345 5 C pz 260 4.020409 12 N pz
74 3.646934 3 C py 103 -3.597399 4 C py
Vector 95 Occ=0.000000D+00 E= 2.739832D-01
MO Center= 4.5D-01, 1.1D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.353498 7 C s 315 -7.936748 14 N s
74 -7.312477 3 C py 73 6.264186 3 C px
16 -6.090613 1 C py 101 -5.270913 4 C s
43 5.162158 2 C s 287 5.147445 13 N px
431 4.578183 18 O s 44 -4.536083 2 C px
Vector 96 Occ=0.000000D+00 E= 2.775168D-01
MO Center= 4.8D-01, 5.3D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.995466 7 C s 45 -7.226434 2 C py
489 -6.594211 20 O s 131 6.387250 5 C px
402 -5.785187 17 O s 317 -5.734002 14 N py
287 5.488405 13 N px 237 -5.337638 11 H s
460 4.826532 19 O s 44 -4.665650 2 C px
Vector 97 Occ=0.000000D+00 E= 2.818930D-01
MO Center= 1.2D-01, -1.9D-02, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.476500 7 C s 315 -12.774861 14 N s
257 -9.600788 12 N s 160 9.547467 6 C px
45 -8.822709 2 C py 14 -6.360709 1 C s
489 6.283639 20 O s 287 -6.103967 13 N px
402 5.702694 17 O s 43 5.659831 2 C s
Vector 98 Occ=0.000000D+00 E= 2.907379D-01
MO Center= 1.7D-01, 6.6D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.852755 7 C s 16 16.660069 1 C py
315 14.437242 14 N s 257 13.542401 12 N s
43 -11.154079 2 C s 160 -9.928802 6 C px
161 -9.005953 6 C py 101 8.558864 4 C s
460 -8.216534 19 O s 74 7.884988 3 C py
Vector 99 Occ=0.000000D+00 E= 2.919888D-01
MO Center= 3.0D-01, 4.9D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.740219 7 C s 161 -11.675463 6 C py
15 -7.731973 1 C px 132 7.203144 5 C py
103 -6.311938 4 C py 317 5.668658 14 N py
102 5.460582 4 C px 14 -5.335902 1 C s
257 -5.283868 12 N s 73 -4.994708 3 C px
Vector 100 Occ=0.000000D+00 E= 2.991897D-01
MO Center= 1.8D-01, 7.3D-01, 1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.120384 7 C s 16 14.458009 1 C py
74 9.963566 3 C py 315 9.956868 14 N s
43 -8.827249 2 C s 257 8.479490 12 N s
161 -8.124164 6 C py 44 7.939174 2 C px
17 7.506113 1 C pz 104 -6.903583 4 C pz
Vector 101 Occ=0.000000D+00 E= 3.001010D-01
MO Center= -5.3D-02, 4.7D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.967815 7 C s 45 7.968321 2 C py
14 7.816810 1 C s 17 7.407390 1 C pz
16 7.091714 1 C py 101 6.832185 4 C s
286 -6.504986 13 N s 190 5.505339 7 C py
46 -5.358911 2 C pz 315 5.357580 14 N s
Vector 102 Occ=0.000000D+00 E= 3.031461D-01
MO Center= -7.0D-02, -1.8D-01, -8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.590419 7 C s 286 -17.971234 13 N s
103 -14.067779 4 C py 14 11.288574 1 C s
44 10.425581 2 C px 16 10.116944 1 C py
101 9.718071 4 C s 257 8.622156 12 N s
17 -8.550679 1 C pz 132 8.096055 5 C py
Vector 103 Occ=0.000000D+00 E= 3.100132D-01
MO Center= 6.5D-01, -2.5D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.609959 7 C s 315 -12.857887 14 N s
160 12.466303 6 C px 44 11.012625 2 C px
15 -9.272952 1 C px 287 9.271514 13 N px
489 8.677685 20 O s 101 8.103872 4 C s
16 7.986128 1 C py 402 -7.981570 17 O s
Vector 104 Occ=0.000000D+00 E= 3.143969D-01
MO Center= -2.5D-01, 6.2D-01, 5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.352099 7 C s 44 -21.744041 2 C px
101 -17.421509 4 C s 16 -15.987696 1 C py
74 -15.925052 3 C py 14 -15.393918 1 C s
257 -15.281590 12 N s 160 -13.050230 6 C px
315 12.771741 14 N s 72 -11.077392 3 C s
Vector 105 Occ=0.000000D+00 E= 3.169006D-01
MO Center= 2.9D-01, 3.1D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.794402 7 C s 160 -16.847627 6 C px
315 15.742095 14 N s 286 -14.315123 13 N s
257 -13.205111 12 N s 14 12.014972 1 C s
45 11.560269 2 C py 44 -9.276759 2 C px
16 9.252173 1 C py 101 9.148876 4 C s
Vector 106 Occ=0.000000D+00 E= 3.262566D-01
MO Center= -3.6D-01, 9.1D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.878751 7 C s 45 -13.319323 2 C py
103 -9.750247 4 C py 16 -9.411145 1 C py
101 -9.292206 4 C s 286 -8.171072 13 N s
14 -7.993022 1 C s 315 6.725370 14 N s
190 -5.755025 7 C py 17 5.614891 1 C pz
Vector 107 Occ=0.000000D+00 E= 3.283619D-01
MO Center= -3.1D-01, 4.0D-02, 6.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.242367 7 C s 45 -17.511815 2 C py
103 -15.714882 4 C py 257 14.414006 12 N s
101 -13.718422 4 C s 15 -11.336544 1 C px
14 -10.618421 1 C s 286 -9.862221 13 N s
16 -9.562622 1 C py 161 -9.373656 6 C py
Vector 108 Occ=0.000000D+00 E= 3.327793D-01
MO Center= -1.2D-03, -1.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.321971 12 N s 160 7.708326 6 C px
44 7.434560 2 C px 315 -6.913379 14 N s
132 -6.526975 5 C py 287 -6.489285 13 N px
402 4.914562 17 O s 431 -4.906991 18 O s
161 4.660491 6 C py 227 4.556254 10 H s
Vector 109 Occ=0.000000D+00 E= 3.387984D-01
MO Center= -3.7D-01, -5.5D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.148113 12 N s 315 7.858311 14 N s
16 -6.869946 1 C py 188 6.514981 7 C s
103 -6.461007 4 C py 101 -6.245645 4 C s
160 -5.700559 6 C px 286 -5.436389 13 N s
72 -4.982232 3 C s 14 -4.308378 1 C s
Vector 110 Occ=0.000000D+00 E= 3.410290D-01
MO Center= -2.0D-01, 3.3D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.056342 7 C s 315 -8.278682 14 N s
257 -7.841642 12 N s 43 5.874748 2 C s
16 -5.208698 1 C py 160 3.983979 6 C px
161 3.703744 6 C py 44 -3.674892 2 C px
460 3.538662 19 O s 103 -3.324607 4 C py
Vector 111 Occ=0.000000D+00 E= 3.477505D-01
MO Center= 7.1D-01, -4.4D-01, 1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.946014 7 C s 16 14.562694 1 C py
286 14.408649 13 N s 45 11.655100 2 C py
101 11.357887 4 C s 103 10.238950 4 C py
14 9.055230 1 C s 102 -7.327680 4 C px
44 7.154597 2 C px 190 7.101510 7 C py
Vector 112 Occ=0.000000D+00 E= 3.521505D-01
MO Center= -3.1D-01, -1.4D-01, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.224273 7 C s 45 12.065801 2 C py
15 11.465975 1 C px 44 -11.440344 2 C px
257 -10.135480 12 N s 160 -7.623607 6 C px
103 7.278508 4 C py 14 6.876355 1 C s
101 6.780429 4 C s 190 6.015624 7 C py
Vector 113 Occ=0.000000D+00 E= 3.581303D-01
MO Center= 2.8D-01, 1.4D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.306737 2 C px 188 -8.575703 7 C s
286 7.551782 13 N s 15 -6.856148 1 C px
160 6.490741 6 C px 17 -5.048176 1 C pz
162 4.542803 6 C pz 101 3.830098 4 C s
46 3.752635 2 C pz 189 3.747839 7 C px
Vector 114 Occ=0.000000D+00 E= 3.654403D-01
MO Center= 4.7D-01, 2.0D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -7.032457 1 C py 162 -6.277409 6 C pz
17 5.731630 1 C pz 188 5.602680 7 C s
73 -5.077908 3 C px 102 3.564497 4 C px
286 3.465027 13 N s 287 -3.446297 13 N px
431 -3.278487 18 O s 315 3.272624 14 N s
Vector 115 Occ=0.000000D+00 E= 3.676278D-01
MO Center= -8.2D-02, -3.1D-01, 5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.385366 7 C s 16 -15.969186 1 C py
101 -13.232858 4 C s 14 -10.917258 1 C s
74 -9.087681 3 C py 72 -8.842484 3 C s
15 -7.674270 1 C px 43 7.114903 2 C s
102 6.450010 4 C px 190 -6.100712 7 C py
Vector 116 Occ=0.000000D+00 E= 3.741987D-01
MO Center= -4.9D-01, 1.1D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.788298 2 C px 188 -6.222564 7 C s
286 5.359065 13 N s 131 4.833657 5 C px
257 4.740598 12 N s 489 4.486416 20 O s
317 4.464768 14 N py 315 -3.956399 14 N s
258 -3.900279 12 N px 402 -3.556558 17 O s
Vector 117 Occ=0.000000D+00 E= 3.783398D-01
MO Center= 5.4D-01, -1.3D-01, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.619878 14 N s 75 6.289588 3 C pz
45 5.969713 2 C py 161 4.957892 6 C py
188 -4.558586 7 C s 74 -3.957215 3 C py
104 -3.868642 4 C pz 17 -3.866963 1 C pz
14 3.266237 1 C s 259 -3.073117 12 N py
Vector 118 Occ=0.000000D+00 E= 3.801986D-01
MO Center= 1.1D-01, -3.2D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.002736 7 C s 101 -23.493894 4 C s
16 -23.048310 1 C py 14 -20.832035 1 C s
72 -14.922894 3 C s 45 -13.943345 2 C py
74 -12.304474 3 C py 190 -10.946171 7 C py
130 -9.501818 5 C s 102 8.933505 4 C px
Vector 119 Occ=0.000000D+00 E= 3.884118D-01
MO Center= -8.4D-02, -7.0D-02, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -9.303692 5 C py 188 -8.230546 7 C s
315 7.187141 14 N s 74 7.037770 3 C py
103 6.893135 4 C py 287 -6.706721 13 N px
46 6.276793 2 C pz 16 5.804858 1 C py
286 5.647938 13 N s 431 -5.389831 18 O s
Vector 120 Occ=0.000000D+00 E= 3.944798D-01
MO Center= -5.7D-01, -2.2D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -11.957214 6 C px 103 -10.955079 4 C py
161 -10.073729 6 C py 15 9.935529 1 C px
132 9.653285 5 C py 74 8.823770 3 C py
16 7.793799 1 C py 188 -7.567756 7 C s
44 -7.354819 2 C px 72 6.890040 3 C s
Vector 121 Occ=0.000000D+00 E= 4.007124D-01
MO Center= -3.9D-01, -3.4D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.200449 7 C s 15 11.078763 1 C px
257 9.870527 12 N s 16 9.533862 1 C py
72 6.645581 3 C s 160 -6.523732 6 C px
102 -6.322105 4 C px 101 6.154651 4 C s
287 6.051795 13 N px 131 5.306516 5 C px
Vector 122 Occ=0.000000D+00 E= 4.084865D-01
MO Center= 5.0D-01, 1.4D-01, -4.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.885358 7 C s 315 9.518623 14 N s
45 -9.232190 2 C py 14 -6.996097 1 C s
259 6.686065 12 N py 101 -6.255492 4 C s
73 5.192194 3 C px 75 -5.000875 3 C pz
68 -4.934354 3 C s 547 4.626982 23 H s
Vector 123 Occ=0.000000D+00 E= 4.105649D-01
MO Center= -3.9D-01, -8.2D-03, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.192039 14 N py 45 -6.437136 2 C py
259 6.141289 12 N py 260 5.777793 12 N pz
132 5.485265 5 C py 373 -5.293961 16 O s
161 -5.263906 6 C py 287 5.107862 13 N px
103 -5.079608 4 C py 46 -4.958480 2 C pz
Vector 124 Occ=0.000000D+00 E= 4.157646D-01
MO Center= -7.8D-02, 9.1D-02, -9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.311076 7 C s 45 10.207703 2 C py
257 -9.524550 12 N s 103 8.511563 4 C py
132 -7.783979 5 C py 14 7.723017 1 C s
101 7.321413 4 C s 72 6.634375 3 C s
75 5.896448 3 C pz 46 -5.672748 2 C pz
Vector 125 Occ=0.000000D+00 E= 4.185627D-01
MO Center= 7.7D-01, -8.3D-02, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.031274 7 C s 15 12.299338 1 C px
16 9.081969 1 C py 14 8.829322 1 C s
45 8.669917 2 C py 131 8.187454 5 C px
101 7.772304 4 C s 160 -7.591076 6 C px
257 7.302242 12 N s 73 5.585323 3 C px
Vector 126 Occ=0.000000D+00 E= 4.221448D-01
MO Center= 9.4D-02, 4.6D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.160128 1 C py 188 8.753690 7 C s
287 -7.975611 13 N px 102 7.905894 4 C px
14 -6.730172 1 C s 72 -6.284781 3 C s
74 -6.109460 3 C py 431 -5.529499 18 O s
101 -5.417246 4 C s 131 -5.335276 5 C px
Vector 127 Occ=0.000000D+00 E= 4.292134D-01
MO Center= -3.6D-01, -5.4D-02, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.775058 7 C s 160 -8.494898 6 C px
257 7.290528 12 N s 101 -6.823864 4 C s
286 6.659442 13 N s 259 -6.536773 12 N py
72 -6.337720 3 C s 104 5.960717 4 C pz
132 5.505342 5 C py 15 5.393567 1 C px
Vector 128 Occ=0.000000D+00 E= 4.310408D-01
MO Center= -4.5D-01, -5.8D-01, -8.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 7.042399 13 N px 15 -6.772122 1 C px
44 4.874661 2 C px 132 4.871382 5 C py
317 4.612790 14 N py 431 4.489238 18 O s
45 4.199048 2 C py 188 -4.156512 7 C s
16 4.125986 1 C py 316 -4.083357 14 N px
Vector 129 Occ=0.000000D+00 E= 4.345749D-01
MO Center= -2.6D-01, -4.5D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.483240 7 C s 45 -7.914999 2 C py
104 -6.013734 4 C pz 103 -5.240134 4 C py
289 5.134498 13 N pz 315 -4.180957 14 N s
184 4.014664 7 C s 286 3.999075 13 N s
133 3.603567 5 C pz 288 3.477333 13 N py
Vector 130 Occ=0.000000D+00 E= 4.406836D-01
MO Center= 7.4D-01, 6.5D-01, 1.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.499923 7 C s 16 -22.845279 1 C py
101 -15.702456 4 C s 43 11.296028 2 C s
14 -11.223781 1 C s 45 -9.018429 2 C py
74 -8.343633 3 C py 72 -7.710406 3 C s
162 -7.664882 6 C pz 102 6.371553 4 C px
Vector 131 Occ=0.000000D+00 E= 4.453205D-01
MO Center= 1.1D-01, 6.7D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.829750 1 C py 101 10.499520 4 C s
161 -8.620100 6 C py 257 7.941848 12 N s
131 -7.674827 5 C px 43 -7.517823 2 C s
188 -6.422090 7 C s 17 -5.927014 1 C pz
72 5.641758 3 C s 216 -5.580225 9 H s
Vector 132 Occ=0.000000D+00 E= 4.478465D-01
MO Center= -1.2D-01, -7.5D-01, -6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -12.200007 5 C px 160 9.831724 6 C px
44 9.827010 2 C px 287 -9.787805 13 N px
74 9.272800 3 C py 102 8.605390 4 C px
257 8.524799 12 N s 188 -8.469841 7 C s
161 7.786599 6 C py 317 -7.354961 14 N py
Vector 133 Occ=0.000000D+00 E= 4.513030D-01
MO Center= -9.7D-02, -5.8D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -8.917864 6 C px 45 7.487723 2 C py
316 6.625702 14 N px 73 -5.845768 3 C px
17 -5.795175 1 C pz 286 5.613719 13 N s
15 4.959446 1 C px 39 4.590234 2 C s
46 4.304057 2 C pz 188 -3.976490 7 C s
Vector 134 Occ=0.000000D+00 E= 4.545054D-01
MO Center= -1.8D-01, 7.6D-01, 2.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.516215 7 C s 16 -19.752773 1 C py
101 -18.223164 4 C s 14 -15.593313 1 C s
44 -13.798500 2 C px 74 -12.190272 3 C py
43 10.326248 2 C s 45 -9.442174 2 C py
72 -8.883843 3 C s 73 8.340408 3 C px
Vector 135 Occ=0.000000D+00 E= 4.577260D-01
MO Center= 2.2D-01, 1.2D+00, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.477875 7 C s 15 13.891829 1 C px
16 11.361373 1 C py 317 -10.769052 14 N py
101 8.559130 4 C s 103 7.931183 4 C py
460 7.428428 19 O s 489 -7.410355 20 O s
14 7.383746 1 C s 160 -6.827840 6 C px
Vector 136 Occ=0.000000D+00 E= 4.614055D-01
MO Center= 4.1D-02, -6.5D-01, -6.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -10.392693 1 C px 44 9.863221 2 C px
160 9.370164 6 C px 316 -6.178961 14 N px
75 -5.578499 3 C pz 104 5.499892 4 C pz
162 5.469319 6 C pz 73 -5.087212 3 C px
45 -4.616083 2 C py 133 -4.498808 5 C pz
Vector 137 Occ=0.000000D+00 E= 4.689144D-01
MO Center= -3.8D-01, 8.1D-01, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -18.510804 2 C py 188 16.669142 7 C s
103 -10.721973 4 C py 46 9.188749 2 C pz
161 -9.138973 6 C py 74 7.770755 3 C py
17 -7.679414 1 C pz 131 6.867258 5 C px
257 6.863205 12 N s 132 6.694849 5 C py
Vector 138 Occ=0.000000D+00 E= 4.699143D-01
MO Center= 5.0D-01, 3.2D-01, 5.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.093543 7 C s 16 15.270477 1 C py
101 10.107539 4 C s 74 8.805913 3 C py
43 -6.887097 2 C s 14 6.483025 1 C s
75 -6.297227 3 C pz 17 -5.621625 1 C pz
315 5.491982 14 N s 102 -5.477287 4 C px
Vector 139 Occ=0.000000D+00 E= 4.774233D-01
MO Center= -9.7D-03, -5.5D-01, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.683474 5 C py 161 -7.663388 6 C py
188 -7.256572 7 C s 257 7.181850 12 N s
16 6.795145 1 C py 74 6.674073 3 C py
316 6.618770 14 N px 160 -6.031870 6 C px
402 -5.996266 17 O s 103 -5.792305 4 C py
Vector 140 Occ=0.000000D+00 E= 4.803490D-01
MO Center= 3.0D-01, -8.4D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -15.312380 4 C py 132 13.426685 5 C py
161 -11.168999 6 C py 317 9.643607 14 N py
74 9.547772 3 C py 288 7.878109 13 N py
45 -7.566355 2 C py 188 6.834746 7 C s
489 6.804338 20 O s 315 -6.420949 14 N s
Vector 141 Occ=0.000000D+00 E= 4.881295D-01
MO Center= -3.0D-01, 5.1D-01, 1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.946590 14 N py 161 9.879567 6 C py
257 9.214246 12 N s 132 -8.170917 5 C py
15 7.056418 1 C px 45 -5.670787 2 C py
259 5.612175 12 N py 373 -5.126957 16 O s
460 4.845628 19 O s 39 4.231965 2 C s
Vector 142 Occ=0.000000D+00 E= 4.927596D-01
MO Center= 6.0D-02, -8.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.986962 4 C py 188 -10.176002 7 C s
288 9.799717 13 N py 74 9.697282 3 C py
431 8.904453 18 O s 132 8.280975 5 C py
131 8.243033 5 C px 287 7.569821 13 N px
97 -7.118744 4 C s 160 -6.965900 6 C px
Vector 143 Occ=0.000000D+00 E= 4.951587D-01
MO Center= -9.6D-01, 6.8D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.608998 7 C s 15 10.196947 1 C px
160 -7.394830 6 C px 286 5.919208 13 N s
402 -5.616519 17 O s 10 5.351505 1 C s
101 5.298106 4 C s 316 5.041564 14 N px
14 4.936280 1 C s 44 -4.619510 2 C px
Vector 144 Occ=0.000000D+00 E= 5.026052D-01
MO Center= -1.6D-01, -9.3D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -15.723488 2 C px 74 -12.955339 3 C py
287 11.970090 13 N px 15 10.932527 1 C px
102 -9.677960 4 C px 73 8.600514 3 C px
402 -7.870943 17 O s 315 -7.859869 14 N s
103 7.700249 4 C py 160 -6.998403 6 C px
center of mass
--------------
x = 0.05600290 y = -0.03106831 z = 0.02800073
moments of inertia (a.u.)
------------------
3791.528797232260 -140.704742086113 -642.198911493345
-140.704742086113 3588.975039862125 241.790147222420
-642.198911493345 241.790147222420 6581.525749971665
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.413437 -3.172701 -3.172701 5.931964
1 0 1 0 0.919336 -0.637319 -0.637319 2.193973
1 0 0 1 -0.212032 -0.863251 -0.863251 1.514470
2 2 0 0 -104.171446 -862.897881 -862.897881 1621.624317
2 1 1 0 -0.355120 -39.051652 -39.051652 77.748183
2 1 0 1 -4.818151 -167.725792 -167.725792 330.633433
2 0 2 0 -102.166741 -930.349962 -930.349962 1758.533183
2 0 1 1 0.481393 62.658241 62.658241 -124.835089
2 0 0 2 -75.504803 -143.407444 -143.407444 211.310085
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.387915 2.580950 -0.091800 0.001438 -0.000978 -0.000910
2 C -1.873681 1.301103 -0.359152 0.000505 0.000181 0.000604
3 C -2.138138 -1.502298 -0.699787 0.000346 0.001423 0.002908
4 C 0.105509 -2.770080 0.398160 0.001599 0.000086 0.000071
5 C 2.329572 -1.563422 0.744455 0.000509 0.000086 -0.001596
6 C 2.548023 1.063715 0.405595 -0.002515 0.001180 0.001497
7 C 0.577531 5.380442 -0.479290 -0.002536 -0.000463 -0.002676
8 H 2.275664 5.817297 -1.550230 0.000726 0.000347 0.001337
9 H 0.811918 6.342881 1.330466 0.001027 -0.000225 0.000259
10 H -1.095326 6.131962 -1.389452 -0.000024 0.000137 0.000754
11 H 3.958616 -2.606521 1.387915 -0.000092 0.000256 -0.000422
12 N -4.202149 2.591077 -0.645932 0.001891 0.002145 0.000437
13 N -0.113824 -5.373168 1.065648 0.000615 0.002128 0.001637
14 N 5.017509 2.063243 0.757550 -0.000224 -0.000861 -0.000377
15 O -5.906732 1.454830 -1.793380 -0.000727 -0.001514 -0.001569
16 O -4.534511 4.693688 0.279494 0.000044 -0.000529 0.000765
17 O 1.731864 -6.483410 1.934524 0.000208 -0.000790 0.000392
18 O -2.174417 -6.397311 0.750471 -0.001636 -0.001674 -0.001078
19 O 5.312867 4.359264 1.016667 0.000062 0.000166 -0.000071
20 O 6.809505 0.577745 0.834661 0.000502 0.000133 0.000245
21 O -2.337430 -2.179601 -3.323293 0.000120 -0.000978 -0.001083
22 H -3.912501 -1.438720 -3.863535 -0.001156 0.000770 -0.001355
23 H -3.846704 -2.165082 0.256208 -0.000681 -0.001024 0.000231
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1049.81 |
----------------------------------------
| WALL | 0.29 | 1055.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -960.26097032 -3.9D-04 0.00249 0.00055 0.03651 0.17957 108557.7
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 1.38239 -0.00101
2 Stretch 1 6 1.42146 -0.00141
3 Stretch 1 7 1.49891 -0.00021
4 Stretch 2 3 1.50094 -0.00023
5 Stretch 2 12 1.41678 -0.00096
6 Stretch 3 4 1.48233 0.00026
7 Stretch 3 21 1.43769 0.00249
8 Stretch 3 23 1.09380 0.00100
9 Stretch 4 5 1.35146 -0.00032
10 Stretch 4 13 1.42679 0.00063
11 Stretch 5 6 1.40650 -0.00020
12 Stretch 5 11 1.07878 -0.00034
13 Stretch 6 14 1.42203 0.00008
14 Stretch 7 8 1.08725 -0.00002
15 Stretch 7 9 1.09175 0.00024
16 Stretch 7 10 1.08341 -0.00026
17 Stretch 12 15 1.24253 0.00203
18 Stretch 12 16 1.22831 -0.00018
19 Stretch 13 17 1.22903 0.00069
20 Stretch 13 18 1.22904 0.00233
21 Stretch 14 19 1.23266 0.00017
22 Stretch 14 20 1.23241 0.00031
23 Stretch 21 22 0.96444 0.00171
24 Bend 1 2 3 125.25657 0.00041
25 Bend 1 2 12 121.85973 -0.00024
26 Bend 1 6 5 121.05171 0.00042
27 Bend 1 6 14 123.58390 -0.00003
28 Bend 1 7 8 109.68050 0.00018
29 Bend 1 7 9 110.40546 -0.00050
30 Bend 1 7 10 111.64820 0.00035
31 Bend 2 1 6 116.00293 0.00022
32 Bend 2 1 7 121.88140 -0.00040
33 Bend 2 3 4 109.00025 -0.00042
34 Bend 2 3 21 111.66678 -0.00004
35 Bend 2 3 23 109.78252 0.00034
36 Bend 2 12 15 116.77938 -0.00065
37 Bend 2 12 16 121.21641 0.00012
38 Bend 3 2 12 112.47382 -0.00018
39 Bend 3 4 5 122.46789 -0.00054
40 Bend 3 4 13 117.95816 -0.00015
41 Bend 3 21 22 104.37647 0.00078
42 Bend 4 3 21 108.93017 0.00030
43 Bend 4 3 23 109.61314 0.00002
44 Bend 4 5 6 121.41928 -0.00007
45 Bend 4 5 11 119.79782 0.00013
46 Bend 4 13 17 119.30672 0.00029
47 Bend 4 13 18 117.66485 0.00013
48 Bend 5 4 13 119.56605 0.00069
49 Bend 5 6 14 115.24435 -0.00038
50 Bend 6 1 7 121.98810 0.00019
51 Bend 6 5 11 118.70616 -0.00006
52 Bend 6 14 19 119.84881 -0.00016
53 Bend 6 14 20 118.30648 0.00036
54 Bend 8 7 9 105.31603 -0.00048
55 Bend 8 7 10 111.44164 0.00029
56 Bend 9 7 10 108.15286 0.00009
57 Bend 15 12 16 121.95355 0.00052
58 Bend 17 13 18 123.02690 -0.00042
59 Bend 19 14 20 121.83404 -0.00020
60 Bend 21 3 23 107.82110 -0.00019
61 Torsion 1 2 3 4 25.00231 -0.00002
62 Torsion 1 2 3 21 -95.39473 -0.00009
63 Torsion 1 2 3 23 145.07666 -0.00005
64 Torsion 1 2 12 15 153.36112 -0.00030
65 Torsion 1 2 12 16 -29.17850 -0.00047
66 Torsion 1 6 5 4 5.73270 -0.00025
67 Torsion 1 6 5 11 -171.07445 -0.00009
68 Torsion 1 6 14 19 10.91435 0.00002
69 Torsion 1 6 14 20 -170.25196 -0.00003
70 Torsion 2 1 6 5 -3.54980 0.00005
71 Torsion 2 1 6 14 -179.37473 -0.00007
72 Torsion 2 1 7 8 -137.39408 -0.00054
73 Torsion 2 1 7 9 106.98808 0.00022
74 Torsion 2 1 7 10 -13.36234 0.00021
75 Torsion 2 3 4 5 -22.07619 0.00009
76 Torsion 2 3 4 13 158.95200 0.00000
77 Torsion 2 3 21 22 -65.22305 -0.00007
78 Torsion 3 2 1 6 -13.33667 -0.00004
79 Torsion 3 2 1 7 162.63337 0.00008
80 Torsion 3 2 12 15 -19.65286 -0.00027
81 Torsion 3 2 12 16 157.80752 -0.00044
82 Torsion 3 4 5 6 8.89080 0.00024
83 Torsion 3 4 5 11 -174.33634 0.00008
84 Torsion 3 4 13 17 178.61289 0.00009
85 Torsion 3 4 13 18 -1.82384 0.00058
86 Torsion 4 3 2 12 -162.26552 -0.00010
87 Torsion 4 3 21 22 174.33889 0.00028
88 Torsion 4 5 6 14 -178.11218 -0.00013
89 Torsion 5 4 3 21 99.99033 -0.00003
90 Torsion 5 4 3 23 -142.25504 -0.00008
91 Torsion 5 4 13 17 -0.38977 0.00001
92 Torsion 5 4 13 18 179.17350 0.00050
93 Torsion 5 6 1 7 -179.51515 -0.00005
94 Torsion 5 6 14 19 -165.13156 -0.00012
95 Torsion 5 6 14 20 13.70213 -0.00017
96 Torsion 6 1 2 12 174.57440 0.00003
97 Torsion 6 1 7 8 38.33504 -0.00041
98 Torsion 6 1 7 9 -77.28280 0.00035
99 Torsion 6 1 7 10 162.36677 0.00034
100 Torsion 6 5 4 13 -172.15336 0.00032
101 Torsion 7 1 2 12 -9.45557 0.00016
102 Torsion 7 1 6 14 4.65992 -0.00017
103 Torsion 11 5 4 13 4.61950 0.00016
104 Torsion 11 5 6 14 5.08067 0.00003
105 Torsion 12 2 3 21 77.33743 -0.00017
106 Torsion 12 2 3 23 -42.19117 -0.00013
107 Torsion 13 4 3 21 -78.98148 -0.00012
108 Torsion 13 4 3 23 38.77315 -0.00017
109 Torsion 22 21 3 23 55.45743 0.00020
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.00605E-07
Largest S eigenvalue : 5.77745E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.01D-07 9.23D-07 1.04D-06 1.23D-06 3.12D-06 5.78D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 107645.9
Time prior to 1st pass: 107645.9
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685049
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2604585114 -2.23D+03 2.96D-04 4.29D-03107990.4
d= 0,ls=0.0,diis 2 -960.2611056220 -6.47D-04 3.73D-05 9.63D-05108332.8
d= 0,ls=0.0,diis 3 -960.2611065925 -9.70D-07 2.00D-05 1.32D-04108675.4
d= 0,ls=0.0,diis 4 -960.2611194596 -1.29D-05 7.24D-06 1.60D-05109018.6
d= 0,ls=0.0,diis 5 -960.2611209478 -1.49D-06 2.87D-06 4.63D-06109360.8
d= 0,ls=0.0,diis 6 -960.2611213752 -4.27D-07 1.20D-06 4.32D-07109704.1
Total DFT energy = -960.261121375179
One electron energy = -3860.022890428911
Coulomb energy = 1747.112266985239
Exchange-Corr. energy = -120.217472587060
Nuclear repulsion energy = 1272.866974655553
Numeric. integr. density = 125.999946980041
Total iterative time = 2058.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011749D+01
MO Center= 3.1D-01, 2.8D+00, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454891 7 C s
Vector 18 Occ=2.000000D+00 E=-1.144347D+00
MO Center= -2.5D+00, 1.5D+00, -3.4D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.390938 12 N s 365 -0.268781 16 O s
336 -0.256696 15 O s 369 -0.151713 16 O s
Vector 19 Occ=2.000000D+00 E=-1.141747D+00
MO Center= -9.9D-02, -3.1D+00, 6.2D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.392810 13 N s 423 0.265128 18 O s
394 0.259667 17 O s 427 0.150211 18 O s
Vector 20 Occ=2.000000D+00 E=-1.138966D+00
MO Center= 2.9D+00, 1.2D+00, 4.6D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391246 14 N s 452 -0.262762 19 O s
481 -0.262028 20 O s 456 -0.150750 19 O s
Vector 21 Occ=2.000000D+00 E=-9.645988D-01
MO Center= -2.3D+00, 1.1D+00, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.332680 16 O s 336 0.328885 15 O s
369 -0.233775 16 O s 340 0.230651 15 O s
251 -0.155410 12 N py
Vector 22 Occ=2.000000D+00 E=-9.604712D-01
MO Center= -2.2D-01, -2.9D+00, 5.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.346230 17 O s 423 0.341591 18 O s
398 -0.249477 17 O s 427 0.244376 18 O s
279 -0.196145 13 N px
Vector 23 Occ=2.000000D+00 E=-9.562373D-01
MO Center= 3.0D+00, 1.2D+00, 4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356593 19 O s 481 0.354185 20 O s
456 -0.257405 19 O s 485 0.252063 20 O s
309 -0.194580 14 N py
Vector 24 Occ=2.000000D+00 E=-9.413368D-01
MO Center= -1.4D+00, -8.6D-01, -1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.470724 21 O s 514 -0.311170 21 O s
64 -0.162791 3 C s 506 0.159613 21 O s
Vector 25 Occ=2.000000D+00 E=-8.114316D-01
MO Center= 3.0D-01, 2.2D-01, 2.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.238066 6 C s 6 -0.216259 1 C s
35 -0.195313 2 C s 122 -0.185025 5 C s
93 -0.176515 4 C s
Vector 26 Occ=2.000000D+00 E=-7.509556D-01
MO Center= -3.4D-01, -3.8D-01, 9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.262147 4 C s 35 -0.208275 2 C s
122 0.167469 5 C s 6 -0.166542 1 C s
Vector 27 Occ=2.000000D+00 E=-7.378712D-01
MO Center= 4.6D-01, 2.4D-01, 8.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.252285 6 C s 35 -0.177328 2 C s
93 -0.155597 4 C s
Vector 28 Occ=2.000000D+00 E=-6.699270D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295033 7 C s 6 0.220432 1 C s
Vector 29 Occ=2.000000D+00 E=-6.327150D-01
MO Center= 3.8D-01, -4.9D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.206007 13 N s 307 -0.170949 14 N s
122 0.165008 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098114D-01
MO Center= -2.4D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318017 3 C s 122 0.267503 5 C s
Vector 31 Occ=2.000000D+00 E=-5.750992D-01
MO Center= 1.1D-01, 9.1D-01, -7.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.278999 7 C s 6 0.218341 1 C s
278 0.150726 13 N s
Vector 32 Occ=2.000000D+00 E=-4.997853D-01
MO Center= -4.7D-01, 1.1D+00, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.224979 12 N s 340 0.204362 15 O s
336 0.189924 15 O s 307 0.181468 14 N s
369 0.172004 16 O s 365 0.169010 16 O s
35 0.158204 2 C s 485 -0.153561 20 O s
151 -0.151820 6 C s 481 -0.151601 20 O s
Vector 33 Occ=2.000000D+00 E=-4.906187D-01
MO Center= 1.8D-01, -6.7D-02, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.176016 13 N s 456 -0.170699 19 O s
307 0.167022 14 N s 93 0.161792 4 C s
452 -0.160337 19 O s
Vector 34 Occ=2.000000D+00 E=-4.672203D-01
MO Center= 1.9D-01, -1.6D+00, 4.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.192398 17 O s 427 0.192212 18 O s
394 0.182552 17 O s 188 0.181320 7 C s
423 0.180360 18 O s 278 -0.178801 13 N s
280 0.168121 13 N py 424 -0.150275 18 O px
Vector 35 Occ=2.000000D+00 E=-4.534063D-01
MO Center= -5.6D-01, 3.8D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.211063 7 C s
Vector 36 Occ=2.000000D+00 E=-4.403755D-01
MO Center= 1.2D+00, 6.7D-02, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.358183 7 C s 16 0.229027 1 C py
310 0.222445 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.349981D-01
MO Center= -6.5D-01, -8.2D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.219018 13 N pz 252 0.186009 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.286007D-01
MO Center= 1.7D-01, 8.4D-01, 8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.194121 14 N pz 252 0.154585 12 N pz
Vector 39 Occ=2.000000D+00 E=-4.245169D-01
MO Center= 5.0D-01, -2.3D-01, 2.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.158019 14 N px
Vector 40 Occ=2.000000D+00 E=-4.235262D-01
MO Center= -1.7D-01, 1.7D-01, -2.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.242344 7 C s 250 0.170784 12 N px
340 0.169346 15 O s
Vector 41 Occ=2.000000D+00 E=-4.136741D-01
MO Center= 7.7D-02, -6.9D-01, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.168901 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.081752D-01
MO Center= -1.2D+00, -5.0D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181144 3 C s 251 0.162307 12 N py
Vector 43 Occ=2.000000D+00 E=-4.063383D-01
MO Center= 8.6D-01, -6.7D-01, 3.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.149586 14 N py 427 0.148971 18 O s
456 0.145332 19 O s
Vector 44 Occ=2.000000D+00 E=-3.836074D-01
MO Center= 6.4D-01, 4.8D-01, 8.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.141539 7 C py 6 0.139658 1 C s
188 0.132655 7 C s 124 -0.132503 5 C py
Vector 45 Occ=2.000000D+00 E=-3.745345D-01
MO Center= -4.8D-01, -3.3D-02, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.145378 3 C py
Vector 46 Occ=2.000000D+00 E=-3.319421D-01
MO Center= 3.6D-01, 2.4D+00, -2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.243157 7 C pz 215 0.209927 9 H s
179 0.166771 7 C pz 187 0.158924 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203135D-01
MO Center= -2.5D-02, 2.1D-01, -4.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.155639 7 C px 513 -0.152235 21 O pz
123 0.151102 5 C px
Vector 48 Occ=2.000000D+00 E=-3.059527D-01
MO Center= 4.4D-02, 1.1D+00, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.205505 1 C py 182 0.170735 7 C py
188 -0.167854 7 C s
Vector 49 Occ=2.000000D+00 E=-2.944144D-01
MO Center= 1.5D-01, 1.3D+00, -3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.176659 7 C px 225 0.171911 10 H s
Vector 50 Occ=2.000000D+00 E=-2.670459D-01
MO Center= -5.6D-01, -3.8D-01, -5.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.174958 21 O s 511 -0.160079 21 O px
Vector 51 Occ=2.000000D+00 E=-2.491808D-01
MO Center= 3.9D-01, 2.9D-02, -4.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.183841 5 C pz 154 0.181297 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.209300D-01
MO Center= -6.2D-01, 5.3D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.195379 16 O px 370 -0.180633 16 O px
337 -0.163202 15 O px 453 0.154449 19 O px
Vector 53 Occ=2.000000D+00 E=-2.129008D-01
MO Center= -1.9D+00, 6.6D-01, -1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.240975 16 O pz 339 0.231216 15 O pz
372 -0.222042 16 O pz 343 0.215150 15 O pz
44 0.199068 2 C px 257 0.174036 12 N s
364 -0.162413 16 O pz 335 0.155297 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.097330D-01
MO Center= -6.5D-01, -1.2D+00, 1.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.195384 7 C s 396 -0.194953 17 O py
257 -0.190332 12 N s 400 -0.175627 17 O py
Vector 55 Occ=2.000000D+00 E=-2.076159D-01
MO Center= -4.0D-01, -2.7D+00, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.273152 17 O pz 401 0.248399 17 O pz
426 -0.241226 18 O pz 430 -0.219296 18 O pz
393 0.184009 17 O pz 44 -0.163940 2 C px
422 -0.161763 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.065676D-01
MO Center= 2.3D+00, 6.2D-01, 4.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.266482 14 N s 484 0.248938 20 O pz
488 0.227629 20 O pz 188 -0.191146 7 C s
455 -0.190994 19 O pz 459 -0.176978 19 O pz
160 -0.172466 6 C px 480 0.167712 20 O pz
453 0.152963 19 O px
Vector 57 Occ=2.000000D+00 E=-2.034953D-01
MO Center= 2.0D+00, 8.7D-01, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.223336 19 O pz 459 0.205062 19 O pz
484 -0.193983 20 O pz 488 -0.177299 20 O pz
482 0.173118 20 O px 188 0.168917 7 C s
486 0.155524 20 O px 451 0.150668 19 O pz
Vector 58 Occ=2.000000D+00 E=-1.946341D-01
MO Center= -1.9D+00, 1.1D+00, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.301249 16 O px 370 -0.289464 16 O px
338 -0.217115 15 O py 362 -0.204101 16 O px
342 -0.196307 15 O py
Vector 59 Occ=2.000000D+00 E=-1.902463D-01
MO Center= -6.4D-01, -1.3D+00, -3.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.212381 21 O py 516 0.204247 21 O py
426 -0.152114 18 O pz
Vector 60 Occ=2.000000D+00 E=-1.833226D-01
MO Center= -7.1D-02, -1.8D+00, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.192485 17 O py 400 0.191609 17 O py
429 -0.190960 18 O py 287 -0.190384 13 N px
425 -0.188519 18 O py 395 0.172914 17 O px
431 -0.161930 18 O s 132 -0.161115 5 C py
402 0.151002 17 O s 424 0.150526 18 O px
Vector 61 Occ=2.000000D+00 E=-1.811129D-01
MO Center= 2.1D+00, 8.9D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.279089 19 O px 457 0.272666 19 O px
483 -0.245428 20 O py 487 -0.217658 20 O py
449 0.189266 19 O px 460 -0.186136 19 O s
317 0.184550 14 N py 479 -0.168525 20 O py
Vector 62 Occ=2.000000D+00 E=-1.739618D-01
MO Center= -3.6D-01, -8.9D-02, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.183564 7 C s 38 0.175902 2 C pz
516 0.172417 21 O py 9 0.171032 1 C pz
512 0.168829 21 O py 96 -0.158296 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.099975D-01
MO Center= 1.8D-01, 5.3D-02, 6.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219685 6 C pz 158 0.216195 6 C pz
38 -0.195999 2 C pz 42 -0.184922 2 C pz
96 -0.168395 4 C pz 100 -0.160391 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.797103D-02
MO Center= -8.2D-01, 7.3D-02, 4.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.213915 1 C pz 256 -0.212940 12 N pz
252 -0.189680 12 N pz 9 0.188039 1 C pz
227 -0.187308 10 H s 129 -0.172309 5 C pz
372 0.161833 16 O pz 285 0.161298 13 N pz
17 0.159868 1 C pz 343 0.154951 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.129494D-02
MO Center= 1.2D+00, -8.2D-02, 3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.857198 7 C s 16 -0.528138 1 C py
101 -0.347705 4 C s 74 -0.336922 3 C py
547 -0.293876 23 H s 14 -0.286923 1 C s
314 0.281737 14 N pz 310 0.246283 14 N pz
45 -0.243423 2 C py 43 0.227415 2 C s
Vector 66 Occ=0.000000D+00 E= 8.255571D-02
MO Center= -3.4D-02, -1.2D-02, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.708513 3 C pz 227 -0.650293 10 H s
537 -0.634073 22 H s 104 0.551544 4 C pz
44 -0.504073 2 C px 547 0.415444 23 H s
189 -0.362970 7 C px 74 0.327015 3 C py
289 -0.292277 13 N pz 257 -0.291891 12 N s
Vector 67 Occ=0.000000D+00 E= 9.786455D-02
MO Center= 1.0D-01, 3.1D+00, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.213108 7 C s 101 -3.694475 4 C s
45 -3.376712 2 C py 14 -3.271928 1 C s
16 -3.195570 1 C py 43 2.977328 2 C s
74 -2.747681 3 C py 44 -2.521741 2 C px
217 -1.879130 9 H s 207 -1.853034 8 H s
Vector 68 Occ=0.000000D+00 E= 1.121719D-01
MO Center= -1.6D+00, 1.1D-01, -4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.830214 7 C s 101 5.992210 4 C s
14 5.662566 1 C s 72 4.930878 3 C s
16 4.063664 1 C py 547 -3.979915 23 H s
73 -3.655266 3 C px 102 -3.054445 4 C px
45 2.815287 2 C py 130 2.759024 5 C s
Vector 69 Occ=0.000000D+00 E= 1.192241D-01
MO Center= 2.8D-02, 1.2D+00, 9.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.394334 7 C s 217 3.577534 9 H s
227 -3.077814 10 H s 237 2.849205 11 H s
191 -2.151721 7 C pz 101 2.125313 4 C s
75 -2.006012 3 C pz 131 -1.941956 5 C px
74 1.860068 3 C py 16 1.827100 1 C py
Vector 70 Occ=0.000000D+00 E= 1.252306D-01
MO Center= 1.6D+00, 3.0D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.497144 11 H s 188 3.906371 7 C s
131 -3.840272 5 C px 132 2.889177 5 C py
207 2.871360 8 H s 217 -2.635157 9 H s
547 -2.391883 23 H s 286 -2.304058 13 N s
103 -2.153221 4 C py 133 -1.719717 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.364662D-01
MO Center= -1.6D+00, 5.3D-01, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.260503 10 H s 547 -4.059542 23 H s
75 3.564663 3 C pz 16 -2.859789 1 C py
217 2.812175 9 H s 74 -2.633436 3 C py
537 2.436129 22 H s 188 2.324888 7 C s
104 -1.968670 4 C pz 189 -1.610688 7 C px
Vector 72 Occ=0.000000D+00 E= 1.402838D-01
MO Center= 2.3D-01, 1.7D+00, -7.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.573088 10 H s 237 4.359271 11 H s
207 -4.355751 8 H s 547 -3.773614 23 H s
189 3.297276 7 C px 131 -3.059971 5 C px
73 -3.031900 3 C px 132 2.447353 5 C py
16 2.242993 1 C py 188 -2.075345 7 C s
Vector 73 Occ=0.000000D+00 E= 1.459898D-01
MO Center= -2.2D-01, 5.4D-01, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.509486 9 H s 207 2.296699 8 H s
188 2.280197 7 C s 191 2.275262 7 C pz
227 2.271832 10 H s 44 -1.696184 2 C px
75 -1.631259 3 C pz 17 -1.558980 1 C pz
257 -1.518609 12 N s 537 -1.381324 22 H s
Vector 74 Occ=0.000000D+00 E= 1.522442D-01
MO Center= 4.6D-02, 1.3D+00, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.099818 7 C s 257 7.511015 12 N s
44 7.301405 2 C px 16 5.411214 1 C py
315 5.393798 14 N s 43 -5.343837 2 C s
14 4.151820 1 C s 190 4.110452 7 C py
101 3.963767 4 C s 45 3.466123 2 C py
Vector 75 Occ=0.000000D+00 E= 1.669264D-01
MO Center= 2.6D-01, -1.6D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.206453 13 N s 103 -9.014939 4 C py
161 -3.871864 6 C py 45 -3.245187 2 C py
160 -2.757893 6 C px 237 -2.502710 11 H s
132 2.330001 5 C py 72 2.305765 3 C s
131 2.244327 5 C px 97 2.170364 4 C s
Vector 76 Occ=0.000000D+00 E= 1.783684D-01
MO Center= 8.0D-01, 3.8D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.490829 7 C s 16 7.191359 1 C py
101 6.917260 4 C s 14 6.074037 1 C s
44 6.051408 2 C px 315 -5.760968 14 N s
160 5.364377 6 C px 72 4.138910 3 C s
257 3.796892 12 N s 190 3.726911 7 C py
Vector 77 Occ=0.000000D+00 E= 1.813533D-01
MO Center= -7.2D-03, 5.1D-02, -1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.928317 7 C s 16 -11.807221 1 C py
160 10.160165 6 C px 45 -9.658228 2 C py
14 -9.493101 1 C s 101 -9.195529 4 C s
257 9.072983 12 N s 15 -8.153977 1 C px
44 7.433599 2 C px 102 6.727887 4 C px
Vector 78 Occ=0.000000D+00 E= 1.872171D-01
MO Center= -9.3D-02, 9.2D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.453978 7 C s 16 -8.013468 1 C py
44 -7.352586 2 C px 101 -7.160427 4 C s
14 -6.520598 1 C s 45 -4.478667 2 C py
160 -4.368661 6 C px 190 -4.232451 7 C py
315 3.830110 14 N s 72 -3.591357 3 C s
Vector 79 Occ=0.000000D+00 E= 1.933677D-01
MO Center= 2.1D-01, 3.7D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.673625 7 C s 14 -11.786679 1 C s
101 -11.184555 4 C s 16 -10.369196 1 C py
45 -7.904752 2 C py 190 -7.580337 7 C py
286 7.158785 13 N s 72 -6.557278 3 C s
46 -6.387567 2 C pz 17 6.369859 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.980275D-01
MO Center= 1.1D-01, 9.5D-01, -3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.729727 4 C py 460 3.254002 19 O s
315 -3.146389 14 N s 547 2.888464 23 H s
191 -2.729814 7 C pz 237 2.462054 11 H s
227 -2.382235 10 H s 286 2.172647 13 N s
161 2.121546 6 C py 16 2.064611 1 C py
Vector 81 Occ=0.000000D+00 E= 2.083629D-01
MO Center= -7.1D-01, 1.1D+00, -7.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.063692 3 C px 14 -5.746641 1 C s
101 -5.610014 4 C s 72 -5.500582 3 C s
188 5.080840 7 C s 207 5.017359 8 H s
547 4.091180 23 H s 190 -3.864427 7 C py
46 3.816063 2 C pz 130 -3.796416 5 C s
Vector 82 Occ=0.000000D+00 E= 2.158810D-01
MO Center= -1.3D+00, -6.0D-02, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -7.882554 3 C px 547 -7.513487 23 H s
286 4.252962 13 N s 207 3.708864 8 H s
257 3.615003 12 N s 189 -3.398889 7 C px
15 2.973928 1 C px 74 -2.410527 3 C py
103 2.353910 4 C py 72 2.236972 3 C s
Vector 83 Occ=0.000000D+00 E= 2.174848D-01
MO Center= 1.2D-01, 1.4D+00, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.758095 7 C s 101 -11.672540 4 C s
16 -10.667901 1 C py 14 -10.327472 1 C s
74 -10.321323 3 C py 72 -7.026103 3 C s
43 6.475567 2 C s 44 -5.295884 2 C px
217 -5.248066 9 H s 45 -5.000171 2 C py
Vector 84 Occ=0.000000D+00 E= 2.207165D-01
MO Center= -4.1D-01, -1.3D-01, -2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.773165 7 C s 102 8.360831 4 C px
160 8.108558 6 C px 315 -7.359849 14 N s
14 -7.304466 1 C s 257 7.241135 12 N s
101 -6.896815 4 C s 45 -6.598312 2 C py
72 -6.255961 3 C s 131 -5.035155 5 C px
Vector 85 Occ=0.000000D+00 E= 2.228667D-01
MO Center= 3.0D-01, 9.9D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.519442 2 C px 188 -8.941184 7 C s
257 8.921730 12 N s 315 -6.154309 14 N s
344 -5.688214 15 O s 160 5.037082 6 C px
227 4.593431 10 H s 489 4.238255 20 O s
74 3.924903 3 C py 15 -3.731737 1 C px
Vector 86 Occ=0.000000D+00 E= 2.311193D-01
MO Center= 1.5D+00, -7.0D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -7.184074 5 C px 237 7.115938 11 H s
103 -5.845319 4 C py 132 5.254731 5 C py
73 -4.675250 3 C px 133 -4.380736 5 C pz
286 -4.311808 13 N s 188 3.255798 7 C s
130 -2.468577 5 C s 45 -2.459829 2 C py
Vector 87 Occ=0.000000D+00 E= 2.362203D-01
MO Center= 4.2D-01, 1.0D+00, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.582115 7 C s 101 10.753354 4 C s
14 10.694374 1 C s 16 10.026219 1 C py
227 -8.579281 10 H s 74 7.938155 3 C py
190 7.808756 7 C py 72 7.667537 3 C s
15 7.174303 1 C px 315 -6.759991 14 N s
Vector 88 Occ=0.000000D+00 E= 2.402854D-01
MO Center= 7.0D-01, 2.7D-01, -1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.520421 7 C s 237 -6.312992 11 H s
131 5.735237 5 C px 14 5.085866 1 C s
489 -4.988327 20 O s 191 -3.939097 7 C pz
315 3.714906 14 N s 373 3.479406 16 O s
15 3.446681 1 C px 16 3.341839 1 C py
Vector 89 Occ=0.000000D+00 E= 2.443848D-01
MO Center= -7.5D-01, -7.3D-01, -9.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.616649 7 C s 257 -7.247097 12 N s
101 -6.724810 4 C s 344 6.600112 15 O s
45 -6.313790 2 C py 16 -6.162502 1 C py
14 -5.893039 1 C s 75 5.730380 3 C pz
431 5.187795 18 O s 44 -4.715385 2 C px
Vector 90 Occ=0.000000D+00 E= 2.475183D-01
MO Center= -3.8D-01, -2.5D-01, -4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -11.345779 3 C pz 74 9.290727 3 C py
16 9.255282 1 C py 188 -8.268620 7 C s
315 6.992088 14 N s 547 6.004332 23 H s
15 5.006088 1 C px 104 4.948259 4 C pz
101 4.928763 4 C s 46 4.721708 2 C pz
Vector 91 Occ=0.000000D+00 E= 2.521926D-01
MO Center= 4.4D-02, -2.0D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.990234 7 C s 45 16.569185 2 C py
286 14.662844 13 N s 101 11.609545 4 C s
103 11.231253 4 C py 14 10.901658 1 C s
257 -9.663523 12 N s 190 8.151897 7 C py
16 7.365880 1 C py 315 -7.076423 14 N s
Vector 92 Occ=0.000000D+00 E= 2.571489D-01
MO Center= -1.2D-01, 8.3D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 7.248179 8 H s 188 7.185474 7 C s
257 -5.709618 12 N s 16 -5.354670 1 C py
46 -5.183102 2 C pz 189 -5.114016 7 C px
75 4.443230 3 C pz 287 -4.150723 13 N px
315 4.138047 14 N s 191 4.113618 7 C pz
Vector 93 Occ=0.000000D+00 E= 2.597307D-01
MO Center= 4.1D-01, 8.9D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.290475 7 C s 16 17.419221 1 C py
74 9.280342 3 C py 101 9.123498 4 C s
14 7.678855 1 C s 43 -7.435243 2 C s
161 -7.396980 6 C py 227 7.271184 10 H s
132 7.128671 5 C py 315 6.067477 14 N s
Vector 94 Occ=0.000000D+00 E= 2.668849D-01
MO Center= 2.0D-01, 2.9D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.047892 14 N s 373 7.258063 16 O s
259 -6.215093 12 N py 286 5.055159 13 N s
344 -4.686858 15 O s 162 -4.103057 6 C pz
133 4.101645 5 C pz 103 4.024741 4 C py
260 -4.012493 12 N pz 74 -3.922978 3 C py
Vector 95 Occ=0.000000D+00 E= 2.740204D-01
MO Center= 4.3D-01, 1.1D+00, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.810264 7 C s 315 -8.040016 14 N s
74 -6.897830 3 C py 73 6.107105 3 C px
16 -5.600364 1 C py 287 5.215842 13 N px
43 4.834912 2 C s 101 -4.715822 4 C s
431 4.662294 18 O s 44 -3.982978 2 C px
Vector 96 Occ=0.000000D+00 E= 2.778219D-01
MO Center= 4.7D-01, 5.2D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.056770 7 C s 45 7.303526 2 C py
489 6.407043 20 O s 131 -6.376238 5 C px
402 5.962658 17 O s 317 5.721263 14 N py
287 -5.710193 13 N px 237 5.329291 11 H s
16 4.967675 1 C py 460 -4.909920 19 O s
Vector 97 Occ=0.000000D+00 E= 2.817820D-01
MO Center= 1.3D-01, 4.8D-02, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.721806 7 C s 315 13.500887 14 N s
257 10.266078 12 N s 160 -9.974441 6 C px
45 8.543674 2 C py 14 6.858763 1 C s
489 -6.257835 20 O s 287 6.083671 13 N px
43 -6.072002 2 C s 402 -5.618071 17 O s
Vector 98 Occ=0.000000D+00 E= 2.904677D-01
MO Center= 3.0D-01, 6.2D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.198387 7 C s 16 15.839113 1 C py
315 14.081856 14 N s 257 11.615319 12 N s
161 -10.482012 6 C py 43 -10.257994 2 C s
160 -8.771806 6 C px 460 -8.755614 19 O s
74 7.748315 3 C py 317 7.325203 14 N py
Vector 99 Occ=0.000000D+00 E= 2.918889D-01
MO Center= 1.3D-01, 4.9D-01, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.319898 7 C s 161 9.768406 6 C py
15 8.584955 1 C px 257 7.487683 12 N s
102 -6.729756 4 C px 14 6.519890 1 C s
132 -6.058641 5 C py 103 5.748528 4 C py
190 5.015726 7 C py 73 5.014170 3 C px
Vector 100 Occ=0.000000D+00 E= 2.992501D-01
MO Center= 2.0D-01, 9.4D-01, 1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.193020 7 C s 16 16.261741 1 C py
315 11.225732 14 N s 74 10.736732 3 C py
43 -9.490965 2 C s 257 9.098950 12 N s
44 8.570145 2 C px 17 8.518204 1 C pz
161 -7.976689 6 C py 101 7.902708 4 C s
Vector 101 Occ=0.000000D+00 E= 3.003809D-01
MO Center= 4.7D-02, 3.1D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.291081 7 C s 45 -7.309750 2 C py
17 -7.211079 1 C pz 14 -5.825792 1 C s
46 5.761521 2 C pz 286 5.173869 13 N s
190 -4.464898 7 C py 101 -4.409899 4 C s
162 4.374975 6 C pz 191 4.290611 7 C pz
Vector 102 Occ=0.000000D+00 E= 3.031033D-01
MO Center= -9.9D-02, -2.3D-01, -3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.429400 7 C s 286 18.861818 13 N s
103 14.498999 4 C py 14 -12.195086 1 C s
16 -10.991997 1 C py 44 -10.208910 2 C px
101 -9.831600 4 C s 132 -8.400014 5 C py
257 -8.260742 12 N s 17 7.903490 1 C pz
Vector 103 Occ=0.000000D+00 E= 3.107602D-01
MO Center= 6.4D-01, -1.7D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.689342 7 C s 315 -13.142436 14 N s
160 13.006836 6 C px 44 12.917082 2 C px
16 10.475681 1 C py 14 10.021093 1 C s
101 10.003615 4 C s 15 -9.242498 1 C px
287 8.844908 13 N px 489 8.731397 20 O s
Vector 104 Occ=0.000000D+00 E= 3.145740D-01
MO Center= -2.2D-01, 5.8D-01, 5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.605060 7 C s 44 -20.062023 2 C px
101 -16.318597 4 C s 74 -15.573195 3 C py
16 -15.443311 1 C py 14 -15.350821 1 C s
257 -14.394325 12 N s 315 11.334158 14 N s
160 -11.249560 6 C px 72 -10.773957 3 C s
Vector 105 Occ=0.000000D+00 E= 3.169237D-01
MO Center= 2.7D-01, 2.8D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.283564 7 C s 160 17.526987 6 C px
315 -16.389737 14 N s 257 14.050419 12 N s
286 13.799838 13 N s 14 -11.008096 1 C s
45 -10.685548 2 C py 44 10.610982 2 C px
103 9.059148 4 C py 15 -9.031200 1 C px
Vector 106 Occ=0.000000D+00 E= 3.265010D-01
MO Center= -2.7D-01, 1.4D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.597706 7 C s 45 15.862620 2 C py
103 11.777556 4 C py 101 10.929460 4 C s
16 10.876581 1 C py 14 9.849166 1 C s
286 9.239386 13 N s 257 -8.099904 12 N s
190 7.015296 7 C py 17 -6.629248 1 C pz
Vector 107 Occ=0.000000D+00 E= 3.279861D-01
MO Center= -3.8D-01, -8.8D-03, -4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.415751 7 C s 45 14.492809 2 C py
103 13.882518 4 C py 257 -13.013466 12 N s
101 11.449760 4 C s 15 10.065423 1 C px
14 9.012330 1 C s 161 8.741792 6 C py
286 8.333220 13 N s 317 -7.779541 14 N py
Vector 108 Occ=0.000000D+00 E= 3.327643D-01
MO Center= 9.3D-03, -1.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.387814 12 N s 160 -8.333010 6 C px
44 -7.846844 2 C px 315 7.530034 14 N s
287 6.414386 13 N px 132 6.378754 5 C py
188 -5.384895 7 C s 402 -4.861207 17 O s
431 4.833179 18 O s 45 4.711233 2 C py
Vector 109 Occ=0.000000D+00 E= 3.391187D-01
MO Center= -4.2D-01, -5.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.960348 12 N s 315 -8.444865 14 N s
188 -7.547103 7 C s 16 7.317257 1 C py
101 6.535789 4 C s 103 6.355441 4 C py
160 5.791891 6 C px 72 5.458969 3 C s
286 5.422843 13 N s 14 4.886714 1 C s
Vector 110 Occ=0.000000D+00 E= 3.412100D-01
MO Center= -2.0D-01, 2.4D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.203936 7 C s 315 -7.796895 14 N s
257 -7.345046 12 N s 43 5.357275 2 C s
16 -5.108026 1 C py 44 -3.827909 2 C px
161 3.733100 6 C py 160 3.540801 6 C px
460 3.397136 19 O s 17 2.835715 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.472777D-01
MO Center= 6.7D-01, -3.9D-01, 5.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.452674 7 C s 16 -15.450371 1 C py
286 -14.678976 13 N s 45 -11.692370 2 C py
101 -11.315021 4 C s 103 -10.461316 4 C py
14 -9.552039 1 C s 190 -7.350392 7 C py
44 -7.312415 2 C px 43 7.206183 2 C s
Vector 112 Occ=0.000000D+00 E= 3.523595D-01
MO Center= -2.5D-01, -2.1D-01, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.971994 7 C s 45 11.878108 2 C py
15 11.709506 1 C px 44 -11.647956 2 C px
257 -9.839436 12 N s 160 -7.999290 6 C px
103 7.192505 4 C py 14 6.781888 1 C s
101 6.391281 4 C s 190 5.976672 7 C py
Vector 113 Occ=0.000000D+00 E= 3.579654D-01
MO Center= 2.4D-01, 2.0D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.814106 7 C s 44 -8.380875 2 C px
286 -7.689209 13 N s 15 6.178222 1 C px
160 -5.982052 6 C px 17 5.008714 1 C pz
162 -4.512217 6 C pz 101 -4.115491 4 C s
103 -3.794256 4 C py 189 -3.525579 7 C px
Vector 114 Occ=0.000000D+00 E= 3.658230D-01
MO Center= 4.1D-01, 1.7D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -6.875868 1 C py 162 -6.331495 6 C pz
17 5.754661 1 C pz 73 -5.336566 3 C px
188 5.194661 7 C s 286 3.774656 13 N s
102 3.494881 4 C px 287 -3.396790 13 N px
133 3.267967 5 C pz 431 -3.260103 18 O s
Vector 115 Occ=0.000000D+00 E= 3.676586D-01
MO Center= -4.8D-02, -2.5D-01, 7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.779130 7 C s 16 -15.894916 1 C py
101 -12.414601 4 C s 14 -10.748568 1 C s
72 -8.622984 3 C s 74 -8.562227 3 C py
15 -7.732482 1 C px 43 6.799422 2 C s
102 5.996431 4 C px 190 -5.896568 7 C py
Vector 116 Occ=0.000000D+00 E= 3.738478D-01
MO Center= -4.9D-01, 1.4D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.950304 2 C px 188 -5.335822 7 C s
286 5.307804 13 N s 257 5.023611 12 N s
131 4.955612 5 C px 489 4.452104 20 O s
317 4.397240 14 N py 315 -4.127887 14 N s
258 -3.994422 12 N px 15 -3.858487 1 C px
Vector 117 Occ=0.000000D+00 E= 3.786241D-01
MO Center= 6.9D-01, -1.5D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.767309 14 N s 188 8.220641 7 C s
45 -6.751717 2 C py 75 -5.693414 3 C pz
14 -4.905377 1 C s 161 -4.760782 6 C py
17 4.525985 1 C pz 104 3.846924 4 C pz
237 3.259754 11 H s 15 -3.116651 1 C px
Vector 118 Occ=0.000000D+00 E= 3.800629D-01
MO Center= -7.2D-03, -3.0D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.779013 7 C s 16 -23.340230 1 C py
101 -22.555130 4 C s 14 -20.788387 1 C s
72 -14.990019 3 C s 45 -12.855297 2 C py
74 -11.953355 3 C py 190 -10.751091 7 C py
130 -9.141701 5 C s 102 8.569201 4 C px
Vector 119 Occ=0.000000D+00 E= 3.885016D-01
MO Center= -5.5D-02, -5.0D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.483723 7 C s 132 9.340356 5 C py
315 -7.137271 14 N s 74 -7.062889 3 C py
103 -7.042447 4 C py 287 6.529919 13 N px
46 -6.437393 2 C pz 16 -6.271011 1 C py
286 -5.634184 13 N s 431 5.286923 18 O s
Vector 120 Occ=0.000000D+00 E= 3.950688D-01
MO Center= -5.5D-01, -2.3D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.800936 6 C px 103 11.020047 4 C py
161 10.158295 6 C py 132 -9.815058 5 C py
15 -9.661204 1 C px 74 -8.977675 3 C py
188 8.373173 7 C s 16 -8.225646 1 C py
44 7.134468 2 C px 73 6.989230 3 C px
Vector 121 Occ=0.000000D+00 E= 4.007175D-01
MO Center= -4.2D-01, -3.5D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.265682 7 C s 15 -11.392415 1 C px
16 -9.945137 1 C py 257 -9.532536 12 N s
160 7.148938 6 C px 72 -6.851519 3 C s
102 6.437530 4 C px 287 -6.119866 13 N px
101 -6.004721 4 C s 131 -5.440312 5 C px
Vector 122 Occ=0.000000D+00 E= 4.088484D-01
MO Center= 5.0D-01, 1.5D-01, -6.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.907011 7 C s 315 9.724713 14 N s
45 -9.407038 2 C py 14 -7.107776 1 C s
259 6.752787 12 N py 101 -6.114691 4 C s
73 5.154611 3 C px 68 -5.040328 3 C s
75 -4.949373 3 C pz 161 -4.948302 6 C py
Vector 123 Occ=0.000000D+00 E= 4.109814D-01
MO Center= -4.6D-01, -5.0D-02, -2.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.092869 14 N py 45 -5.978699 2 C py
260 5.808649 12 N pz 259 5.798822 12 N py
46 -5.410582 2 C pz 132 5.277413 5 C py
287 5.110484 13 N px 161 -5.072677 6 C py
373 -5.064142 16 O s 489 4.917725 20 O s
Vector 124 Occ=0.000000D+00 E= 4.157612D-01
MO Center= 1.4D-01, 2.6D-02, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.405623 7 C s 45 11.539874 2 C py
103 9.419719 4 C py 14 9.109198 1 C s
132 -8.328531 5 C py 101 8.158576 4 C s
257 -8.051446 12 N s 72 6.896387 3 C s
75 5.875699 3 C pz 161 5.403542 6 C py
Vector 125 Occ=0.000000D+00 E= 4.186483D-01
MO Center= 6.4D-01, 8.4D-03, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.416512 7 C s 15 12.713343 1 C px
16 9.292294 1 C py 257 8.817601 12 N s
131 8.105562 5 C px 14 7.932714 1 C s
160 -7.893301 6 C px 101 6.653900 4 C s
45 6.546818 2 C py 73 5.829417 3 C px
Vector 126 Occ=0.000000D+00 E= 4.224642D-01
MO Center= 9.1D-02, 4.7D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.147778 1 C py 188 -8.113202 7 C s
287 8.088074 13 N px 102 -7.673258 4 C px
14 6.512815 1 C s 72 6.159330 3 C s
74 5.935222 3 C py 431 5.580992 18 O s
131 5.108358 5 C px 101 4.988643 4 C s
Vector 127 Occ=0.000000D+00 E= 4.292801D-01
MO Center= -3.0D-01, -9.3D-02, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.302404 7 C s 160 -7.848862 6 C px
257 7.824714 12 N s 101 -6.575847 4 C s
259 -6.406720 12 N py 72 -6.344121 3 C s
286 6.298372 13 N s 287 6.057336 13 N px
132 6.037036 5 C py 104 5.805687 4 C pz
Vector 128 Occ=0.000000D+00 E= 4.311286D-01
MO Center= -5.1D-01, -6.1D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.448233 1 C px 287 -6.426210 13 N px
44 -5.315551 2 C px 188 4.944462 7 C s
317 -4.767821 14 N py 316 4.403952 14 N px
132 -4.231844 5 C py 16 -4.120921 1 C py
431 -4.102754 18 O s 460 4.028695 19 O s
Vector 129 Occ=0.000000D+00 E= 4.345545D-01
MO Center= -2.9D-01, -3.4D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.804261 7 C s 45 -7.630966 2 C py
104 -5.996980 4 C pz 289 4.919225 13 N pz
103 -4.753675 4 C py 286 4.205991 13 N s
315 -3.982405 14 N s 184 3.889682 7 C s
46 3.445234 2 C pz 133 3.375737 5 C pz
Vector 130 Occ=0.000000D+00 E= 4.408711D-01
MO Center= 6.8D-01, 5.8D-01, -2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.215808 7 C s 16 23.596512 1 C py
101 15.572112 4 C s 14 11.665920 1 C s
43 -11.534814 2 C s 45 8.922222 2 C py
74 8.573424 3 C py 162 7.775551 6 C pz
72 7.623022 3 C s 190 6.109499 7 C py
Vector 131 Occ=0.000000D+00 E= 4.458258D-01
MO Center= 1.3D-01, 6.3D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -24.967905 1 C py 101 -10.631461 4 C s
131 8.924363 5 C px 257 -8.266461 12 N s
188 7.646530 7 C s 161 7.612086 6 C py
43 7.429773 2 C s 17 6.222577 1 C pz
72 -5.644629 3 C s 44 -5.546953 2 C px
Vector 132 Occ=0.000000D+00 E= 4.478352D-01
MO Center= -2.7D-02, -7.1D-01, -4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.810416 5 C px 44 -10.344950 2 C px
160 -10.129373 6 C px 287 9.842767 13 N px
102 -9.048640 4 C px 74 -8.914901 3 C py
188 8.494129 7 C s 161 -8.270592 6 C py
257 -7.760604 12 N s 317 7.050949 14 N py
Vector 133 Occ=0.000000D+00 E= 4.516274D-01
MO Center= -1.2D-01, -5.5D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 8.551537 6 C px 45 -7.569643 2 C py
316 -6.332576 14 N px 17 6.001359 1 C pz
73 5.934483 3 C px 286 -5.583950 13 N s
39 -4.804344 2 C s 74 4.441796 3 C py
46 -4.351774 2 C pz 15 -4.215748 1 C px
Vector 134 Occ=0.000000D+00 E= 4.544915D-01
MO Center= -2.3D-01, 7.7D-01, 3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.393130 7 C s 16 -18.144395 1 C py
101 -16.231687 4 C s 14 -15.232544 1 C s
44 -11.766384 2 C px 74 -10.521947 3 C py
43 9.075431 2 C s 45 -8.901120 2 C py
72 -8.464715 3 C s 46 -7.605185 2 C pz
Vector 135 Occ=0.000000D+00 E= 4.575122D-01
MO Center= 2.3D-01, 1.3D+00, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.040136 7 C s 15 13.623252 1 C px
16 10.987136 1 C py 317 -10.758117 14 N py
101 8.077899 4 C s 103 7.772877 4 C py
460 7.481862 19 O s 489 -7.420128 20 O s
14 7.238037 1 C s 160 -6.865461 6 C px
Vector 136 Occ=0.000000D+00 E= 4.612009D-01
MO Center= 1.4D-02, -6.3D-01, -4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.393789 2 C px 15 -10.323890 1 C px
160 9.524260 6 C px 316 -6.202717 14 N px
73 -5.329461 3 C px 75 -5.253383 3 C pz
162 5.157454 6 C pz 104 4.967149 4 C pz
258 -4.309450 12 N px 133 -4.234893 5 C pz
Vector 137 Occ=0.000000D+00 E= 4.692814D-01
MO Center= -3.4D-01, 8.9D-01, 5.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 18.231799 2 C py 188 -13.197516 7 C s
103 11.102188 4 C py 46 -10.079002 2 C pz
74 -9.401315 3 C py 161 9.333053 6 C py
17 8.519119 1 C pz 257 -7.638519 12 N s
162 -7.201186 6 C pz 132 -7.069078 5 C py
Vector 138 Occ=0.000000D+00 E= 4.705471D-01
MO Center= 4.0D-01, 2.1D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.630354 7 C s 16 14.940642 1 C py
101 10.368552 4 C s 14 7.605908 1 C s
74 7.304292 3 C py 43 -6.309402 2 C s
75 -5.776545 3 C pz 317 -5.541594 14 N py
102 -5.264964 4 C px 315 5.174502 14 N s
Vector 139 Occ=0.000000D+00 E= 4.773822D-01
MO Center= -4.3D-03, -5.4D-01, -2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -9.371297 5 C py 188 9.160302 7 C s
16 -7.655925 1 C py 161 7.228675 6 C py
257 -7.102568 12 N s 74 -6.888452 3 C py
316 -6.804491 14 N px 402 6.074297 17 O s
160 6.055489 6 C px 44 -5.659164 2 C px
Vector 140 Occ=0.000000D+00 E= 4.802327D-01
MO Center= 3.7D-01, -7.6D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -15.419244 4 C py 132 14.075797 5 C py
161 -11.877754 6 C py 317 10.219581 14 N py
74 9.574767 3 C py 288 7.914603 13 N py
45 -7.200089 2 C py 489 7.011055 20 O s
188 6.567791 7 C s 315 -6.291089 14 N s
Vector 141 Occ=0.000000D+00 E= 4.883520D-01
MO Center= -3.2D-01, 3.9D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -9.499770 6 C py 317 9.461950 14 N py
257 -8.647570 12 N s 15 -7.490910 1 C px
132 7.446404 5 C py 259 -5.971590 12 N py
45 5.878506 2 C py 373 5.191585 16 O s
460 -4.845083 19 O s 17 -4.579373 1 C pz
Vector 142 Occ=0.000000D+00 E= 4.928728D-01
MO Center= 6.3D-02, -9.3D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -14.198123 4 C py 288 9.990003 13 N py
74 9.735472 3 C py 188 -8.862400 7 C s
431 8.737027 18 O s 132 8.002345 5 C py
131 7.784415 5 C px 97 -6.901615 4 C s
287 6.560349 13 N px 160 -6.105862 6 C px
Vector 143 Occ=0.000000D+00 E= 4.952778D-01
MO Center= -9.6D-01, 7.4D-01, -6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.571557 7 C s 15 -10.597811 1 C px
160 7.788464 6 C px 286 -5.959524 13 N s
402 5.712518 17 O s 10 -5.471252 1 C s
316 -5.113148 14 N px 14 -5.071762 1 C s
101 -5.043829 4 C s 191 4.927872 7 C pz
Vector 144 Occ=0.000000D+00 E= 5.029573D-01
MO Center= -1.3D-01, -1.0D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.229115 2 C px 287 -12.475125 13 N px
74 12.102917 3 C py 15 -10.967946 1 C px
102 10.169425 4 C px 73 -8.445645 3 C px
402 8.050509 17 O s 160 7.364896 6 C px
315 7.363390 14 N s 103 -6.830935 4 C py
center of mass
--------------
x = 0.05537439 y = -0.02923433 z = 0.03520425
moments of inertia (a.u.)
------------------
3790.809198287394 -138.802249961839 -641.844371499596
-138.802249961839 3585.181039564677 231.195335767193
-641.844371499596 231.195335767193 6582.364839059308
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.401403 -3.130966 -3.130966 5.860530
1 0 1 0 0.893323 -0.755180 -0.755180 2.403682
1 0 0 1 -0.238810 -1.287031 -1.287031 2.335253
2 2 0 0 -104.200131 -862.603173 -862.603173 1621.006216
2 1 1 0 -0.249954 -38.539022 -38.539022 76.828090
2 1 0 1 -4.773440 -167.619707 -167.619707 330.465975
2 0 2 0 -102.167566 -930.812559 -930.812559 1759.457552
2 0 1 1 0.357987 60.084508 60.084508 -119.811029
2 0 0 2 -75.419486 -142.754988 -142.754988 210.090489
Line search:
step= 1.00 grad=-2.3D-04 hess= 7.9D-05 energy= -960.261121 mode=downhill
new step= 1.45 predicted energy= -960.261138
--------
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 C 6.0000 0.20499016 1.36546731 -0.04427815
2 C 6.0000 -0.99395510 0.68941465 -0.19041205
3 C 6.0000 -1.13117207 -0.79365426 -0.37344761
4 C 6.0000 0.05657582 -1.46827033 0.20153899
5 C 6.0000 1.23137024 -0.82980605 0.39620185
6 C 6.0000 1.34718079 0.56251540 0.22346633
7 C 6.0000 0.31133171 2.84523080 -0.26729492
8 H 1.0000 1.20428951 3.06179896 -0.84892894
9 H 1.0000 0.42705935 3.37539831 0.67871596
10 H 1.0000 -0.57136293 3.23204328 -0.76409376
11 H 1.0000 2.09243784 -1.38505505 0.73555220
12 N 7.0000 -2.22743749 1.37184161 -0.32483761
13 N 7.0000 -0.05802400 -2.84535779 0.55001933
14 N 7.0000 2.65155801 1.09609251 0.42144303
15 O 8.0000 -3.14374287 0.77679622 -0.91241598
16 O 8.0000 -2.38651532 2.48796515 0.16476259
17 O 8.0000 0.92449950 -3.43445332 0.99199043
18 O 8.0000 -1.15233509 -3.37976170 0.40507462
19 O 8.0000 2.80254927 2.31033457 0.56702240
20 O 8.0000 3.59952168 0.31100776 0.46166807
21 O 8.0000 -1.22998066 -1.15082234 -1.75957698
22 H 1.0000 -2.06470836 -0.76919033 -2.04386283
23 H 1.0000 -2.03643766 -1.14365905 0.12614984
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.9275045934
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8276404258 2.5006484690 2.7075115678
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.02695E-07
Largest S eigenvalue : 5.79346E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.03D-07 9.25D-07 1.04D-06 1.22D-06 3.11D-06 5.79D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 109708.4
Time prior to 1st pass: 109708.4
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685039
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2609973618 -2.23D+03 1.35D-04 8.88D-04110053.0
d= 0,ls=0.0,diis 2 -960.2611307441 -1.33D-04 1.81D-05 2.46D-05110395.7
d= 0,ls=0.0,diis 3 -960.2611283003 2.44D-06 1.08D-05 6.40D-05110739.1
d= 0,ls=0.0,diis 4 -960.2611339027 -5.60D-06 3.80D-06 5.25D-06111081.0
d= 0,ls=0.0,diis 5 -960.2611343244 -4.22D-07 1.50D-06 1.01D-06111422.9
Total DFT energy = -960.261134324383
One electron energy = -3860.144120950515
Coulomb energy = 1747.175383458450
Exchange-Corr. energy = -120.219901425744
Nuclear repulsion energy = 1272.927504593426
Numeric. integr. density = 125.999942756842
Total iterative time = 1714.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011748D+01
MO Center= 3.1D-01, 2.8D+00, -2.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565132 7 C s 176 -0.454893 7 C s
Vector 18 Occ=2.000000D+00 E=-1.144172D+00
MO Center= -2.5D+00, 1.5D+00, -3.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.390410 12 N s 365 -0.267638 16 O s
336 -0.256962 15 O s 369 -0.150918 16 O s
Vector 19 Occ=2.000000D+00 E=-1.142338D+00
MO Center= -1.1D-01, -3.1D+00, 6.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.392201 13 N s 423 -0.265113 18 O s
394 -0.258866 17 O s 427 -0.150337 18 O s
Vector 20 Occ=2.000000D+00 E=-1.139120D+00
MO Center= 2.9D+00, 1.2D+00, 4.7D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391327 14 N s 452 0.262694 19 O s
481 0.262228 20 O s 456 0.150659 19 O s
Vector 21 Occ=2.000000D+00 E=-9.644139D-01
MO Center= -2.3D+00, 9.7D-01, -4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.327505 16 O s 336 0.322430 15 O s
369 -0.230078 16 O s 340 0.226386 15 O s
251 -0.152751 12 N py 510 0.151528 21 O s
Vector 22 Occ=2.000000D+00 E=-9.609550D-01
MO Center= -2.8D-01, -2.8D+00, 5.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.341988 17 O s 423 0.337352 18 O s
398 -0.246436 17 O s 427 0.241228 18 O s
279 -0.194275 13 N px
Vector 23 Occ=2.000000D+00 E=-9.564596D-01
MO Center= 3.0D+00, 1.2D+00, 4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356719 19 O s 481 0.354054 20 O s
456 -0.257358 19 O s 485 0.251841 20 O s
309 -0.194600 14 N py
Vector 24 Occ=2.000000D+00 E=-9.421341D-01
MO Center= -1.4D+00, -8.5D-01, -1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.469501 21 O s 514 -0.310211 21 O s
64 -0.162057 3 C s 506 0.159213 21 O s
Vector 25 Occ=2.000000D+00 E=-8.112487D-01
MO Center= 3.0D-01, 2.2D-01, 3.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.237936 6 C s 6 0.215878 1 C s
35 0.195050 2 C s 122 0.185243 5 C s
93 0.177189 4 C s
Vector 26 Occ=2.000000D+00 E=-7.508986D-01
MO Center= -3.4D-01, -3.9D-01, 9.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.263228 4 C s 35 -0.207322 2 C s
6 -0.167095 1 C s 122 0.166570 5 C s
Vector 27 Occ=2.000000D+00 E=-7.377572D-01
MO Center= 4.6D-01, 2.5D-01, 8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.252697 6 C s 35 0.178938 2 C s
93 0.153144 4 C s
Vector 28 Occ=2.000000D+00 E=-6.697515D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295359 7 C s 6 -0.220493 1 C s
Vector 29 Occ=2.000000D+00 E=-6.326619D-01
MO Center= 3.8D-01, -4.9D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205883 13 N s 307 0.170942 14 N s
122 -0.165068 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098285D-01
MO Center= -2.4D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318080 3 C s 122 -0.267338 5 C s
Vector 31 Occ=2.000000D+00 E=-5.749441D-01
MO Center= 1.1D-01, 9.1D-01, -7.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279174 7 C s 6 -0.218457 1 C s
278 -0.150362 13 N s
Vector 32 Occ=2.000000D+00 E=-4.995531D-01
MO Center= -4.4D-01, 1.1D+00, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.223754 12 N s 340 -0.203416 15 O s
336 -0.189191 15 O s 307 -0.183436 14 N s
369 -0.170343 16 O s 365 -0.167289 16 O s
35 -0.157758 2 C s 485 0.155042 20 O s
481 0.153002 20 O s 151 0.152866 6 C s
Vector 33 Occ=2.000000D+00 E=-4.905180D-01
MO Center= 1.6D-01, -7.3D-02, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.176262 13 N s 456 0.169307 19 O s
307 -0.164909 14 N s 93 -0.161798 4 C s
452 0.159061 19 O s 369 0.150152 16 O s
Vector 34 Occ=2.000000D+00 E=-4.673424D-01
MO Center= 1.8D-01, -1.6D+00, 4.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.192196 18 O s 398 0.192006 17 O s
394 0.182216 17 O s 423 0.180361 18 O s
188 0.179219 7 C s 278 -0.178355 13 N s
280 0.168381 13 N py 424 -0.150735 18 O px
Vector 35 Occ=2.000000D+00 E=-4.534580D-01
MO Center= -5.5D-01, 3.4D-01, -2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.216235 7 C s 16 -0.151097 1 C py
Vector 36 Occ=2.000000D+00 E=-4.403931D-01
MO Center= 1.2D+00, 3.8D-02, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.359128 7 C s 16 -0.228511 1 C py
310 -0.222288 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.351654D-01
MO Center= -6.3D-01, -7.6D-01, 1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.217042 13 N pz 252 0.187277 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.285200D-01
MO Center= 1.9D-01, 8.0D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.192589 14 N pz 252 -0.154330 12 N pz
Vector 39 Occ=2.000000D+00 E=-4.245467D-01
MO Center= 4.7D-01, -2.1D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.157695 14 N px
Vector 40 Occ=2.000000D+00 E=-4.235173D-01
MO Center= -1.9D-01, 1.5D-01, -2.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.241310 7 C s 250 -0.172006 12 N px
340 -0.168523 15 O s
Vector 41 Occ=2.000000D+00 E=-4.138211D-01
MO Center= 6.8D-02, -7.1D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.170146 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.083140D-01
MO Center= -1.3D+00, -4.5D-01, -2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.183638 3 C s 251 -0.166364 12 N py
Vector 43 Occ=2.000000D+00 E=-4.065013D-01
MO Center= 9.3D-01, -6.7D-01, 3.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.150972 14 N py 427 -0.150920 18 O s
Vector 44 Occ=2.000000D+00 E=-3.836377D-01
MO Center= 6.3D-01, 4.8D-01, 8.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.141421 7 C py 6 -0.140200 1 C s
188 -0.134656 7 C s 124 0.132707 5 C py
Vector 45 Occ=2.000000D+00 E=-3.745508D-01
MO Center= -4.7D-01, -2.4D-02, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.145657 3 C py
Vector 46 Occ=2.000000D+00 E=-3.321687D-01
MO Center= 3.7D-01, 2.4D+00, -2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.242930 7 C pz 215 0.210314 9 H s
179 0.166693 7 C pz 187 0.158391 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.202581D-01
MO Center= -2.7D-02, 1.7D-01, -4.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.153711 7 C px 513 -0.153402 21 O pz
123 0.151768 5 C px
Vector 48 Occ=2.000000D+00 E=-3.058340D-01
MO Center= 4.6D-02, 1.1D+00, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205904 1 C py 182 -0.170672 7 C py
188 0.167582 7 C s
Vector 49 Occ=2.000000D+00 E=-2.940987D-01
MO Center= 1.4D-01, 1.3D+00, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.178944 7 C px 225 -0.173505 10 H s
Vector 50 Occ=2.000000D+00 E=-2.669385D-01
MO Center= -5.6D-01, -3.9D-01, -5.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.175921 21 O s 511 0.161094 21 O px
Vector 51 Occ=2.000000D+00 E=-2.492236D-01
MO Center= 4.0D-01, 2.8D-02, -4.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.184408 5 C pz 154 -0.181820 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.208701D-01
MO Center= -6.3D-01, 5.2D-01, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.193735 16 O px 370 -0.179143 16 O px
337 -0.164324 15 O px 453 0.153998 19 O px
Vector 53 Occ=2.000000D+00 E=-2.126851D-01
MO Center= -1.8D+00, 5.8D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.237877 16 O pz 339 0.228434 15 O pz
372 -0.218996 16 O pz 343 0.212592 15 O pz
44 0.193590 2 C px 257 0.166384 12 N s
364 -0.160336 16 O pz 335 0.153434 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.098089D-01
MO Center= -6.6D-01, -1.2D+00, 2.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.197240 7 C s 257 -0.192814 12 N s
396 -0.192672 17 O py 400 -0.173462 17 O py
426 0.152883 18 O pz
Vector 55 Occ=2.000000D+00 E=-2.077706D-01
MO Center= -4.1D-01, -2.7D+00, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.272029 17 O pz 401 0.247338 17 O pz
426 -0.238148 18 O pz 430 -0.216374 18 O pz
393 0.183282 17 O pz 44 -0.165188 2 C px
422 -0.159667 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.065913D-01
MO Center= 2.3D+00, 6.6D-01, 4.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.265611 14 N s 484 0.253473 20 O pz
488 0.231785 20 O pz 455 -0.195495 19 O pz
188 -0.192360 7 C s 459 -0.181104 19 O pz
160 -0.171243 6 C px 480 0.170756 20 O pz
453 0.151733 19 O px
Vector 57 Occ=2.000000D+00 E=-2.034693D-01
MO Center= 1.9D+00, 8.7D-01, 3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.219212 19 O pz 459 -0.201182 19 O pz
484 0.187866 20 O pz 482 -0.175461 20 O px
488 0.171679 20 O pz 188 -0.160375 7 C s
486 -0.157702 20 O px
Vector 58 Occ=2.000000D+00 E=-1.943543D-01
MO Center= -1.9D+00, 1.0D+00, -9.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.300587 16 O px 370 -0.288571 16 O px
338 -0.213821 15 O py 362 -0.203686 16 O px
342 -0.193241 15 O py
Vector 59 Occ=2.000000D+00 E=-1.904785D-01
MO Center= -6.7D-01, -1.3D+00, -3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.213059 21 O py 516 0.204817 21 O py
426 -0.150370 18 O pz
Vector 60 Occ=2.000000D+00 E=-1.833368D-01
MO Center= -4.7D-02, -1.7D+00, 2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.191596 13 N px 396 0.190980 17 O py
400 0.190234 17 O py 429 -0.189249 18 O py
425 -0.186760 18 O py 395 0.170942 17 O px
132 -0.163445 5 C py 431 -0.162378 18 O s
402 0.152097 17 O s
Vector 61 Occ=2.000000D+00 E=-1.812433D-01
MO Center= 2.1D+00, 8.6D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.276962 19 O px 457 -0.270420 19 O px
483 0.244073 20 O py 487 0.216509 20 O py
449 -0.187818 19 O px 460 0.184682 19 O s
317 -0.182341 14 N py 479 0.167605 20 O py
Vector 62 Occ=2.000000D+00 E=-1.738954D-01
MO Center= -3.5D-01, -7.4D-02, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.178286 7 C s 38 -0.176421 2 C pz
9 -0.171945 1 C pz 516 -0.168523 21 O py
512 -0.165002 21 O py 96 0.159755 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.099202D-01
MO Center= 1.8D-01, 5.7D-02, 6.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219529 6 C pz 158 0.215951 6 C pz
38 -0.196472 2 C pz 42 -0.185446 2 C pz
96 -0.168306 4 C pz 100 -0.160295 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.807898D-02
MO Center= -8.1D-01, 6.8D-02, 4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.214268 1 C pz 256 0.212573 12 N pz
252 0.189362 12 N pz 9 -0.188312 1 C pz
227 0.185934 10 H s 129 0.172419 5 C pz
285 -0.162120 13 N pz 372 -0.161589 16 O pz
17 -0.159871 1 C pz 343 -0.154982 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.140642D-02
MO Center= 1.2D+00, -7.7D-02, 3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.851353 7 C s 16 -0.528962 1 C py
101 -0.338273 4 C s 74 -0.331893 3 C py
547 -0.293615 23 H s 14 -0.286397 1 C s
314 0.282096 14 N pz 310 0.246552 14 N pz
45 -0.234763 2 C py 43 0.222666 2 C s
Vector 66 Occ=0.000000D+00 E= 8.273204D-02
MO Center= -4.7D-02, -1.2D-02, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.711915 3 C pz 227 -0.661307 10 H s
537 -0.645524 22 H s 104 0.557007 4 C pz
44 -0.525212 2 C px 547 0.412080 23 H s
189 -0.362266 7 C px 74 0.315222 3 C py
257 -0.310169 12 N s 188 0.294326 7 C s
Vector 67 Occ=0.000000D+00 E= 9.788398D-02
MO Center= 1.1D-01, 3.1D+00, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.402495 7 C s 101 -3.675983 4 C s
14 -3.367522 1 C s 45 -3.356646 2 C py
16 -3.299628 1 C py 43 2.965239 2 C s
74 -2.733344 3 C py 44 -2.541750 2 C px
207 -1.867151 8 H s 217 -1.858247 9 H s
Vector 68 Occ=0.000000D+00 E= 1.121558D-01
MO Center= -1.6D+00, 1.1D-01, -4.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.932708 7 C s 101 5.923879 4 C s
14 5.720829 1 C s 72 4.947987 3 C s
16 4.114881 1 C py 547 -3.967079 23 H s
73 -3.633069 3 C px 102 -2.996491 4 C px
45 2.763905 2 C py 130 2.742806 5 C s
Vector 69 Occ=0.000000D+00 E= 1.192436D-01
MO Center= 4.9D-02, 1.2D+00, 1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.372463 7 C s 217 3.560671 9 H s
227 -3.040822 10 H s 237 2.899448 11 H s
191 -2.148882 7 C pz 101 2.077001 4 C s
75 -2.004309 3 C pz 131 -1.981929 5 C px
16 1.841194 1 C py 74 1.840954 3 C py
Vector 70 Occ=0.000000D+00 E= 1.252246D-01
MO Center= 1.6D+00, 3.2D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.480248 11 H s 188 3.919858 7 C s
131 -3.819599 5 C px 132 2.891145 5 C py
207 2.883821 8 H s 217 -2.673769 9 H s
547 -2.392482 23 H s 286 -2.289866 13 N s
103 -2.146690 4 C py 133 -1.713013 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.365778D-01
MO Center= -1.6D+00, 5.6D-01, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.302656 10 H s 547 4.057169 23 H s
75 -3.569635 3 C pz 217 -2.842689 9 H s
16 2.839820 1 C py 74 2.603260 3 C py
537 -2.437071 22 H s 188 -2.243830 7 C s
104 1.991202 4 C pz 189 1.619828 7 C px
Vector 72 Occ=0.000000D+00 E= 1.403172D-01
MO Center= 2.2D-01, 1.6D+00, -7.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.516361 10 H s 237 -4.360371 11 H s
207 4.351045 8 H s 547 3.810388 23 H s
189 -3.268167 7 C px 73 3.061830 3 C px
131 3.054447 5 C px 132 -2.452597 5 C py
16 -2.311105 1 C py 188 2.290919 7 C s
Vector 73 Occ=0.000000D+00 E= 1.460771D-01
MO Center= -2.2D-01, 5.3D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.484178 9 H s 227 2.296620 10 H s
191 2.277653 7 C pz 207 2.273879 8 H s
188 2.135620 7 C s 44 -1.648231 2 C px
75 -1.605974 3 C pz 17 -1.583612 1 C pz
257 -1.493196 12 N s 537 -1.355731 22 H s
Vector 74 Occ=0.000000D+00 E= 1.522288D-01
MO Center= 3.9D-02, 1.3D+00, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.363470 7 C s 257 7.527130 12 N s
44 7.327807 2 C px 16 5.543228 1 C py
315 5.411132 14 N s 43 -5.319590 2 C s
14 4.289415 1 C s 190 4.168247 7 C py
101 3.934204 4 C s 45 3.442130 2 C py
Vector 75 Occ=0.000000D+00 E= 1.669006D-01
MO Center= 2.6D-01, -1.7D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.215576 13 N s 103 -9.019439 4 C py
161 -3.876184 6 C py 45 -3.270979 2 C py
160 -2.743640 6 C px 237 -2.504472 11 H s
132 2.327628 5 C py 72 2.299435 3 C s
131 2.232074 5 C px 97 2.173638 4 C s
Vector 76 Occ=0.000000D+00 E= 1.783742D-01
MO Center= 8.1D-01, 3.6D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.066513 7 C s 16 -7.475872 1 C py
101 -7.030494 4 C s 14 -6.352254 1 C s
44 -5.995617 2 C px 315 5.735942 14 N s
160 -5.257706 6 C px 72 -4.299939 3 C s
190 -3.895106 7 C py 257 -3.680560 12 N s
Vector 77 Occ=0.000000D+00 E= 1.813568D-01
MO Center= -1.5D-02, 6.9D-02, -1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.134260 7 C s 16 11.939577 1 C py
160 -10.196347 6 C px 14 9.608709 1 C s
45 9.601673 2 C py 257 -9.108367 12 N s
101 9.098554 4 C s 15 8.086417 1 C px
44 -7.450890 2 C px 72 6.679983 3 C s
Vector 78 Occ=0.000000D+00 E= 1.871442D-01
MO Center= -7.7D-02, 9.3D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.745032 7 C s 16 8.079718 1 C py
44 7.374261 2 C px 101 7.128380 4 C s
14 6.686808 1 C s 45 4.487621 2 C py
160 4.370542 6 C px 190 4.288846 7 C py
315 -3.867371 14 N s 72 3.640635 3 C s
Vector 79 Occ=0.000000D+00 E= 1.934283D-01
MO Center= 1.9D-01, 3.7D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.669982 7 C s 14 11.825925 1 C s
101 10.956369 4 C s 16 10.318766 1 C py
45 7.769190 2 C py 190 7.558529 7 C py
286 -7.141769 13 N s 72 6.545006 3 C s
17 -6.427170 1 C pz 46 6.408530 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.980501D-01
MO Center= 9.8D-02, 9.3D-01, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.670286 4 C py 460 3.248353 19 O s
315 -3.170423 14 N s 547 2.912065 23 H s
191 -2.706782 7 C pz 237 2.455925 11 H s
227 -2.331443 10 H s 16 2.123673 1 C py
286 2.079142 13 N s 161 2.070732 6 C py
Vector 81 Occ=0.000000D+00 E= 2.083274D-01
MO Center= -7.0D-01, 1.1D+00, -7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.022949 3 C px 14 -5.573191 1 C s
72 -5.361426 3 C s 101 -5.361413 4 C s
207 5.013452 8 H s 188 4.657582 7 C s
547 4.070426 23 H s 46 3.827303 2 C pz
190 -3.747136 7 C py 130 -3.715470 5 C s
Vector 82 Occ=0.000000D+00 E= 2.158911D-01
MO Center= -1.3D+00, -6.3D-02, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -7.968844 3 C px 547 -7.514550 23 H s
286 4.210928 13 N s 207 3.713793 8 H s
257 3.638631 12 N s 189 -3.405403 7 C px
15 2.990755 1 C px 103 2.364107 4 C py
72 2.346257 3 C s 74 -2.266207 3 C py
Vector 83 Occ=0.000000D+00 E= 2.175654D-01
MO Center= 1.2D-01, 1.4D+00, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.491100 7 C s 101 11.278178 4 C s
16 10.557829 1 C py 74 10.246601 3 C py
14 10.214737 1 C s 72 6.873026 3 C s
43 -6.308688 2 C s 44 5.336782 2 C px
217 5.238460 9 H s 45 4.677636 2 C py
Vector 84 Occ=0.000000D+00 E= 2.207558D-01
MO Center= -4.4D-01, -1.2D-01, -2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.389548 7 C s 102 8.455156 4 C px
160 8.247132 6 C px 14 -7.597950 1 C s
315 -7.495351 14 N s 257 7.425770 12 N s
101 -7.057627 4 C s 45 -6.735697 2 C py
72 -6.460173 3 C s 16 -5.314716 1 C py
Vector 85 Occ=0.000000D+00 E= 2.228643D-01
MO Center= 3.3D-01, 1.0D+00, -1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.423675 7 C s 44 9.399409 2 C px
257 8.745752 12 N s 315 -5.986238 14 N s
344 -5.680840 15 O s 160 4.826035 6 C px
227 4.600167 10 H s 489 4.198826 20 O s
74 3.832258 3 C py 15 -3.674887 1 C px
Vector 86 Occ=0.000000D+00 E= 2.310934D-01
MO Center= 1.5D+00, -7.1D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.192683 5 C px 237 -7.151182 11 H s
103 5.784400 4 C py 132 -5.298195 5 C py
73 4.707069 3 C px 133 4.396942 5 C pz
286 4.259221 13 N s 188 -2.765953 7 C s
130 2.417052 5 C s 45 2.342118 2 C py
Vector 87 Occ=0.000000D+00 E= 2.362071D-01
MO Center= 4.1D-01, 1.0D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.998492 7 C s 14 10.924225 1 C s
101 10.776710 4 C s 16 10.384548 1 C py
227 -8.566384 10 H s 74 8.033612 3 C py
190 7.880479 7 C py 72 7.795614 3 C s
15 7.190597 1 C px 315 -6.554489 14 N s
Vector 88 Occ=0.000000D+00 E= 2.404125D-01
MO Center= 7.1D-01, 2.6D-01, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.503386 7 C s 237 -6.276228 11 H s
131 5.718416 5 C px 14 5.057462 1 C s
489 -5.028123 20 O s 191 -3.905001 7 C pz
315 3.842112 14 N s 373 3.516009 16 O s
16 3.372303 1 C py 15 3.368083 1 C px
Vector 89 Occ=0.000000D+00 E= 2.443895D-01
MO Center= -7.4D-01, -7.3D-01, -8.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.362645 7 C s 257 7.189666 12 N s
344 -6.621512 15 O s 101 6.477057 4 C s
45 6.180370 2 C py 16 6.051903 1 C py
14 5.835027 1 C s 75 -5.657825 3 C pz
431 -5.192829 18 O s 44 4.667389 2 C px
Vector 90 Occ=0.000000D+00 E= 2.474511D-01
MO Center= -3.8D-01, -2.4D-01, -3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -11.372097 3 C pz 16 9.279298 1 C py
74 9.182344 3 C py 188 -8.211073 7 C s
315 6.920869 14 N s 547 5.980528 23 H s
104 5.034108 4 C pz 15 4.933435 1 C px
101 4.819077 4 C s 46 4.793439 2 C pz
Vector 91 Occ=0.000000D+00 E= 2.521129D-01
MO Center= 6.5D-02, -2.2D-01, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.114019 7 C s 45 16.528150 2 C py
286 14.643202 13 N s 101 11.445865 4 C s
103 11.260217 4 C py 14 11.024557 1 C s
257 -9.577109 12 N s 190 8.223201 7 C py
16 7.392833 1 C py 315 -7.353614 14 N s
Vector 92 Occ=0.000000D+00 E= 2.570430D-01
MO Center= -1.1D-01, 8.4D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.465394 7 C s 207 7.300060 8 H s
257 -5.964053 12 N s 16 -5.822025 1 C py
46 -5.243837 2 C pz 189 -5.170916 7 C px
75 4.398788 3 C pz 287 -4.170041 13 N px
191 4.108985 7 C pz 101 -4.025662 4 C s
Vector 93 Occ=0.000000D+00 E= 2.597525D-01
MO Center= 3.9D-01, 9.1D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.350218 7 C s 16 17.271505 1 C py
74 9.118001 3 C py 101 8.877278 4 C s
14 7.696642 1 C s 43 -7.300216 2 C s
161 -7.294902 6 C py 227 7.271212 10 H s
132 7.062266 5 C py 315 6.230638 14 N s
Vector 94 Occ=0.000000D+00 E= 2.670005D-01
MO Center= 1.9D-01, 2.6D-01, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -7.897422 14 N s 373 -7.293608 16 O s
259 6.283901 12 N py 286 -5.192234 13 N s
344 4.702319 15 O s 103 -4.208513 4 C py
133 -4.103626 5 C pz 162 4.102040 6 C pz
74 4.044537 3 C py 260 4.010827 12 N pz
Vector 95 Occ=0.000000D+00 E= 2.740343D-01
MO Center= 4.1D-01, 1.1D+00, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.556918 7 C s 315 -8.082298 14 N s
74 -6.707430 3 C py 73 6.035188 3 C px
16 -5.366009 1 C py 287 5.243025 13 N px
431 4.696314 18 O s 43 4.683335 2 C s
101 -4.468344 4 C s 402 -3.897923 17 O s
Vector 96 Occ=0.000000D+00 E= 2.779577D-01
MO Center= 4.7D-01, 5.2D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.515212 7 C s 45 7.327401 2 C py
131 -6.375009 5 C px 489 6.321454 20 O s
402 6.042230 17 O s 287 -5.811652 13 N px
317 5.708797 14 N py 237 5.326717 11 H s
16 5.195213 1 C py 460 -4.938551 19 O s
Vector 97 Occ=0.000000D+00 E= 2.817162D-01
MO Center= 1.3D-01, 8.1D-02, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.244727 7 C s 315 13.825097 14 N s
257 10.562823 12 N s 160 -10.159945 6 C px
45 8.384748 2 C py 14 7.068903 1 C s
489 -6.240491 20 O s 43 -6.237256 2 C s
16 6.092041 1 C py 287 6.051130 13 N px
Vector 98 Occ=0.000000D+00 E= 2.903066D-01
MO Center= 3.4D-01, 6.0D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 15.320092 1 C py 188 -15.171447 7 C s
315 13.702761 14 N s 161 -10.866724 6 C py
257 10.743356 12 N s 43 -9.770436 2 C s
460 -8.849077 19 O s 160 -8.156753 6 C px
74 7.615019 3 C py 317 7.556593 14 N py
Vector 99 Occ=0.000000D+00 E= 2.918617D-01
MO Center= 6.5D-02, 4.8D-01, -1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.201635 7 C s 161 9.043791 6 C py
15 8.782185 1 C px 257 8.117380 12 N s
102 -7.020633 4 C px 14 6.796867 1 C s
132 -5.621034 5 C py 103 5.514566 4 C py
190 5.054483 7 C py 73 4.990749 3 C px
Vector 100 Occ=0.000000D+00 E= 2.992579D-01
MO Center= 2.1D-01, 1.0D+00, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.387057 7 C s 16 -16.797627 1 C py
315 -11.663842 14 N s 74 -10.901088 3 C py
43 9.627101 2 C s 257 -9.274405 12 N s
17 -8.863484 1 C pz 44 -8.645592 2 C px
101 -8.127657 4 C s 161 7.834458 6 C py
Vector 101 Occ=0.000000D+00 E= 3.004920D-01
MO Center= 8.7D-02, 2.7D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.520042 7 C s 17 7.290621 1 C pz
45 6.948097 2 C py 46 -6.030437 2 C pz
14 4.762798 1 C s 162 -4.325381 6 C pz
286 -4.222147 13 N s 191 -4.139551 7 C pz
190 3.927146 7 C py 227 -3.568090 10 H s
Vector 102 Occ=0.000000D+00 E= 3.031117D-01
MO Center= -1.1D-01, -2.6D-01, -1.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.186051 7 C s 286 19.236887 13 N s
103 14.636160 4 C py 14 -12.583152 1 C s
16 -11.334657 1 C py 44 -10.034862 2 C px
101 -9.830484 4 C s 132 -8.494619 5 C py
257 -8.011873 12 N s 431 -7.950242 18 O s
Vector 103 Occ=0.000000D+00 E= 3.110791D-01
MO Center= 6.3D-01, -1.3D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.326301 7 C s 44 13.892388 2 C px
315 -13.353988 14 N s 160 13.292802 6 C px
16 11.740159 1 C py 14 11.218084 1 C s
101 10.953634 4 C s 15 -9.186476 1 C px
489 8.738325 20 O s 287 8.536277 13 N px
Vector 104 Occ=0.000000D+00 E= 3.146699D-01
MO Center= -2.1D-01, 5.5D-01, 4.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.765162 7 C s 44 19.052511 2 C px
101 15.609287 4 C s 74 15.351897 3 C py
14 15.106048 1 C s 16 14.958449 1 C py
257 13.849793 12 N s 315 -10.499281 14 N s
72 10.485257 3 C s 160 10.241373 6 C px
Vector 105 Occ=0.000000D+00 E= 3.169323D-01
MO Center= 2.6D-01, 2.7D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.057692 7 C s 160 -17.821157 6 C px
315 16.683593 14 N s 257 -14.446429 12 N s
286 -13.527178 13 N s 44 -11.220802 2 C px
14 10.500184 1 C s 45 10.297493 2 C py
103 -9.001072 4 C py 15 8.985243 1 C px
Vector 106 Occ=0.000000D+00 E= 3.265682D-01
MO Center= -2.0D-01, 1.8D-01, -7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.375175 7 C s 45 -17.353326 2 C py
103 -13.114626 4 C py 101 -11.933468 4 C s
16 -11.674480 1 C py 14 -10.921635 1 C s
286 -9.941320 13 N s 257 9.803822 12 N s
15 -7.897396 1 C px 190 -7.741146 7 C py
Vector 107 Occ=0.000000D+00 E= 3.278475D-01
MO Center= -4.3D-01, -5.0D-02, -9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.668638 7 C s 103 12.408814 4 C py
45 12.272739 2 C py 257 -11.827864 12 N s
101 9.853114 4 C s 15 9.032803 1 C px
161 8.064631 6 C py 14 7.705402 1 C s
132 -7.545411 5 C py 44 -7.357395 2 C px
Vector 108 Occ=0.000000D+00 E= 3.327714D-01
MO Center= 1.1D-02, -1.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.355669 12 N s 160 8.598969 6 C px
44 8.000505 2 C px 315 -7.833636 14 N s
287 -6.358557 13 N px 132 -6.305461 5 C py
188 5.759289 7 C s 45 -4.828141 2 C py
402 4.814889 17 O s 431 -4.793132 18 O s
Vector 109 Occ=0.000000D+00 E= 3.392652D-01
MO Center= -4.5D-01, -5.7D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.363634 12 N s 315 -8.743115 14 N s
188 -8.063655 7 C s 16 7.527160 1 C py
101 6.667142 4 C s 103 6.328584 4 C py
160 5.830803 6 C px 72 5.683623 3 C s
286 5.451634 13 N s 14 5.168103 1 C s
Vector 110 Occ=0.000000D+00 E= 3.412741D-01
MO Center= -1.9D-01, 2.0D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.783018 7 C s 315 -7.481421 14 N s
257 -7.009874 12 N s 43 5.081807 2 C s
16 -5.064614 1 C py 44 -3.868252 2 C px
161 3.725523 6 C py 460 3.323087 19 O s
160 3.293358 6 C px 17 2.847695 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.470787D-01
MO Center= 6.5D-01, -3.6D-01, 3.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.111880 7 C s 16 -15.851084 1 C py
286 -14.771073 13 N s 45 -11.673895 2 C py
101 -11.260108 4 C s 103 -10.536372 4 C py
14 -9.769451 1 C s 190 -7.450262 7 C py
44 -7.388625 2 C px 43 7.366713 2 C s
Vector 112 Occ=0.000000D+00 E= 3.524331D-01
MO Center= -2.2D-01, -2.4D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.790838 7 C s 15 11.821088 1 C px
45 11.754124 2 C py 44 -11.744933 2 C px
257 -9.691734 12 N s 160 -8.178687 6 C px
103 7.119424 4 C py 14 6.715842 1 C s
101 6.190979 4 C s 190 5.939680 7 C py
Vector 113 Occ=0.000000D+00 E= 3.578936D-01
MO Center= 2.2D-01, 2.3D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.456495 7 C s 44 -7.929635 2 C px
286 -7.758690 13 N s 15 5.831614 1 C px
160 -5.722348 6 C px 17 5.000623 1 C pz
162 -4.501077 6 C pz 101 -4.261037 4 C s
103 -4.057805 4 C py 45 -3.505251 2 C py
Vector 114 Occ=0.000000D+00 E= 3.659781D-01
MO Center= 3.8D-01, 1.6D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -6.732772 1 C py 162 -6.360004 6 C pz
17 5.764351 1 C pz 73 -5.465820 3 C px
188 4.880987 7 C s 286 3.914074 13 N s
102 3.442327 4 C px 287 -3.368065 13 N px
133 3.271943 5 C pz 431 -3.245337 18 O s
Vector 115 Occ=0.000000D+00 E= 3.676811D-01
MO Center= -2.8D-02, -2.2D-01, 8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.513622 7 C s 16 15.886120 1 C py
101 12.053576 4 C s 14 10.671302 1 C s
72 8.519701 3 C s 74 8.314100 3 C py
15 7.751915 1 C px 43 -6.659416 2 C s
102 -5.812113 4 C px 190 5.804446 7 C py
Vector 116 Occ=0.000000D+00 E= 3.736910D-01
MO Center= -4.9D-01, 1.6D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -8.020420 2 C px 286 -5.280807 13 N s
257 -5.143127 12 N s 131 -5.002434 5 C px
188 4.904627 7 C s 489 -4.437153 20 O s
317 -4.370370 14 N py 315 4.184803 14 N s
258 4.036884 12 N px 15 4.018655 1 C px
Vector 117 Occ=0.000000D+00 E= 3.787347D-01
MO Center= 7.9D-01, -1.6D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.847087 7 C s 315 -9.865642 14 N s
45 7.318423 2 C py 14 6.070633 1 C s
75 5.302323 3 C pz 17 -4.930970 1 C pz
161 4.647531 6 C py 101 3.829805 4 C s
104 -3.792226 4 C pz 190 3.677694 7 C py
Vector 118 Occ=0.000000D+00 E= 3.800130D-01
MO Center= -8.4D-02, -2.8D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -47.354049 7 C s 16 23.410350 1 C py
101 22.001855 4 C s 14 20.596473 1 C s
72 14.947807 3 C s 45 12.188130 2 C py
74 11.808943 3 C py 190 10.568007 7 C py
130 8.920199 5 C s 102 -8.379049 4 C px
Vector 119 Occ=0.000000D+00 E= 3.885398D-01
MO Center= -4.3D-02, -3.9D-02, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.995475 7 C s 132 -9.355649 5 C py
315 7.123492 14 N s 103 7.109967 4 C py
74 7.050812 3 C py 46 6.498252 2 C pz
16 6.462473 1 C py 287 -6.448940 13 N px
286 5.634538 13 N s 431 -5.239385 18 O s
Vector 120 Occ=0.000000D+00 E= 3.953405D-01
MO Center= -5.4D-01, -2.4D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.716514 6 C px 103 11.044667 4 C py
161 10.179585 6 C py 132 -9.879947 5 C py
15 -9.519581 1 C px 74 -9.031403 3 C py
188 8.712061 7 C s 16 -8.396002 1 C py
73 7.035096 3 C px 44 7.032776 2 C px
Vector 121 Occ=0.000000D+00 E= 4.007186D-01
MO Center= -4.3D-01, -3.6D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.297987 7 C s 15 -11.545178 1 C px
16 -10.135487 1 C py 257 -9.376706 12 N s
160 7.439425 6 C px 72 -6.943429 3 C s
102 6.489918 4 C px 287 -6.145716 13 N px
101 -5.937760 4 C s 131 -5.504595 5 C px
Vector 122 Occ=0.000000D+00 E= 4.090042D-01
MO Center= 5.0D-01, 1.6D-01, -6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.909665 7 C s 315 -9.805364 14 N s
45 9.474107 2 C py 14 7.149603 1 C s
259 -6.772909 12 N py 101 6.043270 4 C s
161 5.183210 6 C py 73 -5.125727 3 C px
68 5.076050 3 C s 75 4.919091 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.111641D-01
MO Center= -4.8D-01, -6.9D-02, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.047638 14 N py 260 -5.811977 12 N pz
45 5.794531 2 C py 259 -5.647049 12 N py
46 5.592633 2 C pz 132 -5.188815 5 C py
287 -5.099061 13 N px 161 4.982135 6 C py
373 4.961801 16 O s 489 -4.919210 20 O s
Vector 124 Occ=0.000000D+00 E= 4.156951D-01
MO Center= 2.3D-01, -2.5D-03, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.643008 7 C s 45 11.959625 2 C py
103 9.685025 4 C py 14 9.654058 1 C s
132 -8.447595 5 C py 101 8.438234 4 C s
257 -7.335548 12 N s 72 6.981878 3 C s
75 5.840210 3 C pz 161 5.492407 6 C py
Vector 125 Occ=0.000000D+00 E= 4.187277D-01
MO Center= 5.8D-01, 4.7D-02, 1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.589581 7 C s 15 -12.774183 1 C px
257 -9.371629 12 N s 16 -9.326618 1 C py
131 -7.994986 5 C px 160 7.952454 6 C px
14 -7.484722 1 C s 101 -6.136826 4 C s
73 -5.853824 3 C px 43 5.706829 2 C s
Vector 126 Occ=0.000000D+00 E= 4.226008D-01
MO Center= 8.9D-02, 4.7D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.135605 1 C py 287 -8.128400 13 N px
188 7.856182 7 C s 102 7.570184 4 C px
14 -6.429060 1 C s 72 -6.107169 3 C s
74 -5.840904 3 C py 431 -5.598313 18 O s
131 -5.006607 5 C px 257 4.901994 12 N s
Vector 127 Occ=0.000000D+00 E= 4.292869D-01
MO Center= -2.8D-01, -1.1D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.063457 7 C s 257 -7.977124 12 N s
160 7.535899 6 C px 101 6.431734 4 C s
287 -6.382661 13 N px 259 6.295534 12 N py
72 6.285297 3 C s 132 -6.231675 5 C py
286 -6.110197 13 N s 104 -5.684715 4 C pz
Vector 128 Occ=0.000000D+00 E= 4.311944D-01
MO Center= -5.4D-01, -6.3D-01, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -7.684553 1 C px 287 6.123680 13 N px
44 5.466483 2 C px 188 -5.270681 7 C s
317 4.781382 14 N py 316 -4.504471 14 N px
160 4.267617 6 C px 16 4.177088 1 C py
289 4.154890 13 N pz 460 -4.028914 19 O s
Vector 129 Occ=0.000000D+00 E= 4.345352D-01
MO Center= -3.0D-01, -2.8D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.554680 7 C s 45 7.503821 2 C py
104 5.956139 4 C pz 289 -4.793334 13 N pz
103 4.516168 4 C py 286 -4.307626 13 N s
315 3.913701 14 N s 184 -3.833927 7 C s
46 -3.487014 2 C pz 133 -3.264009 5 C pz
Vector 130 Occ=0.000000D+00 E= 4.409183D-01
MO Center= 6.5D-01, 5.4D-01, -4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.967358 7 C s 16 -23.961788 1 C py
101 -15.494670 4 C s 14 -11.866153 1 C s
43 11.628492 2 C s 45 -8.825347 2 C py
74 -8.698831 3 C py 162 -7.805650 6 C pz
72 -7.585295 3 C s 17 6.237913 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.460339D-01
MO Center= 1.4D-01, 6.1D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 24.877425 1 C py 101 10.619133 4 C s
131 -9.552912 5 C px 257 8.430221 12 N s
188 -8.116717 7 C s 43 -7.337369 2 C s
161 -7.055438 6 C py 17 -6.298101 1 C pz
44 6.011588 2 C px 72 5.596657 3 C s
Vector 132 Occ=0.000000D+00 E= 4.478312D-01
MO Center= 1.2D-02, -6.8D-01, -2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.428322 5 C px 44 -10.399716 2 C px
160 -10.143213 6 C px 287 9.802750 13 N px
102 -9.204482 4 C px 74 -8.584356 3 C py
161 -8.533955 6 C py 188 8.109155 7 C s
257 -7.264647 12 N s 317 6.901994 14 N py
Vector 133 Occ=0.000000D+00 E= 4.517746D-01
MO Center= -1.3D-01, -5.3D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 8.376493 6 C px 45 -7.531659 2 C py
316 -6.171986 14 N px 17 6.070642 1 C pz
73 5.927226 3 C px 286 -5.579230 13 N s
39 -4.914476 2 C s 74 4.695537 3 C py
46 -4.332503 2 C pz 431 3.940882 18 O s
Vector 134 Occ=0.000000D+00 E= 4.545005D-01
MO Center= -2.4D-01, 7.7D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.403994 7 C s 16 -17.386138 1 C py
101 -15.334334 4 C s 14 -15.049194 1 C s
44 -10.809668 2 C px 74 -9.766426 3 C py
45 -8.715013 2 C py 43 8.527133 2 C s
72 -8.234863 3 C s 46 -7.397307 2 C pz
Vector 135 Occ=0.000000D+00 E= 4.574071D-01
MO Center= 2.3D-01, 1.3D+00, 2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.762022 7 C s 15 -13.489587 1 C px
16 -10.771192 1 C py 317 10.756566 14 N py
101 -7.832882 4 C s 103 -7.699945 4 C py
460 -7.510984 19 O s 489 7.430774 20 O s
14 -7.146085 1 C s 160 6.892465 6 C px
Vector 136 Occ=0.000000D+00 E= 4.611215D-01
MO Center= 1.7D-04, -6.2D-01, -3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -10.606824 2 C px 15 10.298149 1 C px
160 -9.568557 6 C px 316 6.211265 14 N px
73 5.438319 3 C px 75 5.103547 3 C pz
162 -4.997804 6 C pz 104 -4.727893 4 C pz
258 4.464978 12 N px 133 4.107377 5 C pz
Vector 137 Occ=0.000000D+00 E= 4.694189D-01
MO Center= -3.3D-01, 9.0D-01, -1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 18.155615 2 C py 188 -12.205637 7 C s
103 11.195996 4 C py 46 -10.306923 2 C pz
74 -9.865369 3 C py 161 9.330759 6 C py
17 8.711795 1 C pz 257 -7.844001 12 N s
162 -7.305857 6 C pz 132 -7.140886 5 C py
Vector 138 Occ=0.000000D+00 E= 4.708456D-01
MO Center= 3.6D-01, 1.8D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.233229 7 C s 16 -14.781912 1 C py
101 -10.280127 4 C s 14 -7.915753 1 C s
74 -6.819175 3 C py 43 6.076592 2 C s
45 -5.714913 2 C py 75 5.604433 3 C pz
317 5.487177 14 N py 97 5.217600 4 C s
Vector 139 Occ=0.000000D+00 E= 4.773730D-01
MO Center= 5.7D-04, -5.3D-01, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.965870 7 C s 132 -9.235451 5 C py
16 -8.008327 1 C py 257 -7.052946 12 N s
161 7.034581 6 C py 74 -6.952796 3 C py
316 -6.884974 14 N px 402 6.104033 17 O s
160 6.062622 6 C px 44 -5.716821 2 C px
Vector 140 Occ=0.000000D+00 E= 4.801687D-01
MO Center= 4.0D-01, -7.3D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -15.439028 4 C py 132 14.337718 5 C py
161 -12.169231 6 C py 317 10.446341 14 N py
74 9.593919 3 C py 288 7.909163 13 N py
489 7.083850 20 O s 45 -7.033252 2 C py
188 6.398844 7 C s 315 -6.227110 14 N s
Vector 141 Occ=0.000000D+00 E= 4.884609D-01
MO Center= -3.3D-01, 3.4D-01, 2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.317665 6 C py 317 -9.237756 14 N py
257 8.383050 12 N s 15 7.655995 1 C px
132 -7.122292 5 C py 259 6.113406 12 N py
45 -5.942786 2 C py 373 -5.206237 16 O s
460 4.829557 19 O s 17 4.770534 1 C pz
Vector 142 Occ=0.000000D+00 E= 4.929137D-01
MO Center= 6.4D-02, -9.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.232308 4 C py 288 -10.030083 13 N py
74 -9.703476 3 C py 431 -8.625509 18 O s
188 8.271263 7 C s 132 -7.847030 5 C py
131 -7.557126 5 C px 97 6.782329 4 C s
287 -6.083350 13 N px 44 -6.065967 2 C px
Vector 143 Occ=0.000000D+00 E= 4.953468D-01
MO Center= -9.5D-01, 7.6D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.474044 7 C s 15 10.744430 1 C px
160 -7.932678 6 C px 286 5.965867 13 N s
402 -5.723982 17 O s 10 5.511357 1 C s
316 5.127949 14 N px 191 -5.105381 7 C pz
14 5.091792 1 C s 101 4.898164 4 C s
Vector 144 Occ=0.000000D+00 E= 5.031407D-01
MO Center= -1.2D-01, -1.0D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.990864 2 C px 287 -12.679349 13 N px
74 11.723925 3 C py 15 -10.942157 1 C px
102 10.356065 4 C px 73 -8.362779 3 C px
402 8.118930 17 O s 160 7.511790 6 C px
315 7.120246 14 N s 103 -6.431571 4 C py
center of mass
--------------
x = 0.05508486 y = -0.02838598 z = 0.03847138
moments of inertia (a.u.)
------------------
3790.487910737797 -137.928411390026 -641.648730060228
-137.928411390026 3583.463662480644 226.368465839130
-641.648730060228 226.368465839130 6582.617454956308
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.397110 -3.112375 -3.112375 5.827640
1 0 1 0 0.879930 -0.810359 -0.810359 2.500648
1 0 0 1 -0.251008 -1.479260 -1.479260 2.707512
2 2 0 0 -104.204906 -862.449071 -862.449071 1620.693237
2 1 1 0 -0.203042 -38.304171 -38.304171 76.405300
2 1 0 1 -4.748294 -167.560149 -167.560149 330.372004
2 0 2 0 -102.169108 -931.006041 -931.006041 1759.842973
2 0 1 1 0.299639 58.909829 58.909829 -117.520018
2 0 0 2 -75.380387 -142.478396 -142.478396 209.576404
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.387375 2.580359 -0.083674 0.001490 -0.000642 -0.000297
2 C -1.878303 1.302805 -0.359827 -0.000713 0.000515 -0.000141
3 C -2.137605 -1.499789 -0.705714 -0.001055 0.001020 0.002299
4 C 0.106913 -2.774629 0.380853 0.001326 -0.001647 -0.000960
5 C 2.326952 -1.568106 0.748713 -0.000411 -0.000936 -0.000953
6 C 2.545803 1.063000 0.422290 -0.001356 0.000901 0.001277
7 C 0.588332 5.376707 -0.505114 -0.000583 0.000082 -0.000699
8 H 2.275777 5.785961 -1.604243 -0.000052 0.000151 0.000026
9 H 0.807025 6.378578 1.282587 0.000202 -0.000146 0.000122
10 H -1.079719 6.107676 -1.443928 0.000079 0.000179 0.000164
11 H 3.954134 -2.617375 1.389992 0.000198 -0.000111 -0.000373
12 N -4.209247 2.592405 -0.613854 -0.000080 -0.000572 -0.000873
13 N -0.109649 -5.376947 1.039386 -0.000430 0.000025 0.000510
14 N 5.010718 2.071315 0.796412 0.001302 -0.000170 0.000144
15 O -5.940813 1.467932 -1.724216 -0.000307 0.000668 -0.000210
16 O -4.509860 4.701572 0.311356 0.000413 -0.000514 0.000770
17 O 1.747051 -6.490176 1.874590 -0.000853 0.000955 0.000029
18 O -2.177598 -6.386824 0.765480 0.000959 0.000541 -0.000200
19 O 5.296050 4.365899 1.071517 -0.000039 0.000252 -0.000150
20 O 6.802110 0.587719 0.872426 -0.000805 0.000253 0.000008
21 O -2.324326 -2.174739 -3.325118 -0.001330 -0.000118 -0.000193
22 H -3.901733 -1.453559 -3.862341 0.001963 -0.000372 0.000481
23 H -3.848309 -2.161202 0.238389 0.000083 -0.000310 -0.000781
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1075.05 |
----------------------------------------
| WALL | 0.29 | 1079.64 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -960.26113432 -1.6D-04 0.00200 0.00037 0.02227 0.06927 113499.5
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 1.38415 0.00035
2 Stretch 1 6 1.42162 -0.00073
3 Stretch 1 7 1.50025 0.00029
4 Stretch 2 3 1.50061 0.00002
5 Stretch 2 12 1.41607 -0.00019
6 Stretch 3 4 1.48205 0.00023
7 Stretch 3 21 1.43481 -0.00020
8 Stretch 3 23 1.09161 -0.00033
9 Stretch 4 5 1.35117 -0.00051
10 Stretch 4 13 1.42511 -0.00136
11 Stretch 5 6 1.40777 0.00070
12 Stretch 5 11 1.07930 0.00010
13 Stretch 6 14 1.42313 0.00055
14 Stretch 7 8 1.08746 -0.00003
15 Stretch 7 9 1.09060 0.00006
16 Stretch 7 10 1.08424 -0.00007
17 Stretch 12 15 1.24054 0.00001
18 Stretch 12 16 1.22912 -0.00022
19 Stretch 13 17 1.22789 -0.00113
20 Stretch 13 18 1.22642 -0.00107
21 Stretch 14 19 1.23222 0.00023
22 Stretch 14 20 1.23151 -0.00078
23 Stretch 21 22 0.96085 -0.00200
24 Bend 1 2 3 125.08556 -0.00017
25 Bend 1 2 12 121.94813 -0.00035
26 Bend 1 6 5 121.03954 0.00007
27 Bend 1 6 14 123.42404 -0.00001
28 Bend 1 7 8 109.52045 0.00012
29 Bend 1 7 9 110.98132 -0.00021
30 Bend 1 7 10 111.24110 0.00018
31 Bend 2 1 6 116.10083 0.00012
32 Bend 2 1 7 121.83394 -0.00029
33 Bend 2 3 4 109.22429 0.00006
34 Bend 2 3 21 111.72508 0.00026
35 Bend 2 3 23 109.68766 0.00004
36 Bend 2 12 15 117.20645 0.00083
37 Bend 2 12 16 120.83272 -0.00083
38 Bend 3 2 12 112.64709 0.00053
39 Bend 3 4 5 122.52123 -0.00004
40 Bend 3 4 13 118.05222 -0.00002
41 Bend 3 21 22 104.28739 -0.00001
42 Bend 4 3 21 108.46247 -0.00051
43 Bend 4 3 23 109.94431 0.00020
44 Bend 4 5 6 121.41211 0.00002
45 Bend 4 5 11 119.72661 0.00000
46 Bend 4 13 17 119.16095 -0.00021
47 Bend 4 13 18 117.63976 0.00000
48 Bend 5 4 13 119.42545 0.00006
49 Bend 5 6 14 115.41361 -0.00005
50 Bend 6 1 7 121.88037 0.00017
51 Bend 6 5 11 118.80006 -0.00002
52 Bend 6 14 19 119.88143 0.00005
53 Bend 6 14 20 118.10256 -0.00022
54 Bend 8 7 9 106.26015 -0.00004
55 Bend 8 7 10 110.63301 -0.00007
56 Bend 9 7 10 108.08404 0.00000
57 Bend 15 12 16 121.91359 -0.00001
58 Bend 17 13 18 123.19307 0.00021
59 Bend 19 14 20 122.00641 0.00016
60 Bend 21 3 23 107.77127 -0.00005
61 Torsion 1 2 3 4 24.67966 -0.00020
62 Torsion 1 2 3 21 -95.31872 0.00023
63 Torsion 1 2 3 23 145.24044 0.00010
64 Torsion 1 2 12 15 154.68125 -0.00015
65 Torsion 1 2 12 16 -27.77158 -0.00034
66 Torsion 1 6 5 4 5.75945 -0.00022
67 Torsion 1 6 5 11 -171.38664 -0.00015
68 Torsion 1 6 14 19 11.02838 -0.00001
69 Torsion 1 6 14 20 -170.07595 0.00004
70 Torsion 2 1 6 5 -3.21865 0.00013
71 Torsion 2 1 6 14 -179.00274 -0.00004
72 Torsion 2 1 7 8 -135.98063 -0.00002
73 Torsion 2 1 7 9 107.01073 0.00008
74 Torsion 2 1 7 10 -13.37032 0.00009
75 Torsion 2 3 4 5 -21.43628 0.00007
76 Torsion 2 3 4 13 158.94808 -0.00010
77 Torsion 2 3 21 22 -65.84651 0.00006
78 Torsion 3 2 1 6 -13.46198 0.00010
79 Torsion 3 2 1 7 161.68342 0.00012
80 Torsion 3 2 12 15 -19.13935 -0.00024
81 Torsion 3 2 12 16 158.40783 -0.00043
82 Torsion 3 4 5 6 8.30347 0.00011
83 Torsion 3 4 5 11 -174.57645 0.00004
84 Torsion 3 4 13 17 177.91935 0.00035
85 Torsion 3 4 13 18 -2.95878 0.00024
86 Torsion 4 3 2 12 -161.72899 -0.00012
87 Torsion 4 3 21 22 173.70879 0.00016
88 Torsion 4 5 6 14 -178.13568 -0.00007
89 Torsion 5 4 3 21 100.54946 0.00011
90 Torsion 5 4 3 23 -141.83994 -0.00014
91 Torsion 5 4 13 17 -1.70857 0.00019
92 Torsion 5 4 13 18 177.41330 0.00007
93 Torsion 5 6 1 7 -178.36161 0.00014
94 Torsion 5 6 14 19 -164.97275 -0.00017
95 Torsion 5 6 14 20 13.92293 -0.00013
96 Torsion 6 1 2 12 173.51101 -0.00004
97 Torsion 6 1 7 8 38.88466 -0.00001
98 Torsion 6 1 7 9 -78.12397 0.00009
99 Torsion 6 1 7 10 161.49498 0.00011
100 Torsion 6 5 4 13 -172.08597 0.00028
101 Torsion 7 1 2 12 -11.34358 -0.00003
102 Torsion 7 1 6 14 5.85431 -0.00003
103 Torsion 11 5 4 13 5.03411 0.00021
104 Torsion 11 5 6 14 4.71823 0.00000
105 Torsion 12 2 3 21 78.27263 0.00031
106 Torsion 12 2 3 23 -41.16821 0.00018
107 Torsion 13 4 3 21 -79.06618 -0.00006
108 Torsion 13 4 3 23 38.54441 -0.00031
109 Torsion 22 21 3 23 54.71966 0.00024
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.00937E-07
Largest S eigenvalue : 5.77396E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.01D-07 9.27D-07 1.03D-06 1.21D-06 3.07D-06 5.77D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 112540.1
Time prior to 1st pass: 112540.1
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685039
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2607266411 -2.23D+03 1.75D-04 3.12D-03112902.0
d= 0,ls=0.0,diis 2 -960.2612074580 -4.81D-04 2.70D-05 5.57D-05113244.6
d= 0,ls=0.0,diis 3 -960.2612100673 -2.61D-06 1.43D-05 7.98D-05113587.2
d= 0,ls=0.0,diis 4 -960.2612157447 -5.68D-06 6.04D-06 1.93D-05113929.9
d= 0,ls=0.0,diis 5 -960.2612174962 -1.75D-06 1.76D-06 1.37D-06114271.4
d= 0,ls=0.0,diis 6 -960.2612176287 -1.32D-07 8.65D-07 1.39D-07114613.9
Total DFT energy = -960.261217628713
One electron energy = -3859.774362858875
Coulomb energy = 1746.989213208610
Exchange-Corr. energy = -120.217849850663
Nuclear repulsion energy = 1272.741781872215
Numeric. integr. density = 125.999944107421
Total iterative time = 2073.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011740D+01
MO Center= 3.2D-01, 2.8D+00, -2.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565132 7 C s 176 0.454893 7 C s
Vector 18 Occ=2.000000D+00 E=-1.144324D+00
MO Center= -2.5D+00, 1.5D+00, -3.5D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.390940 12 N s 365 0.267001 16 O s
336 0.258426 15 O s 369 0.150758 16 O s
340 0.150189 15 O s
Vector 19 Occ=2.000000D+00 E=-1.141773D+00
MO Center= -9.8D-02, -3.1D+00, 6.0D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.392760 13 N s 423 -0.266166 18 O s
394 -0.258673 17 O s 427 -0.150876 18 O s
Vector 20 Occ=2.000000D+00 E=-1.138930D+00
MO Center= 2.9D+00, 1.2D+00, 4.8D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391326 14 N s 452 0.263323 19 O s
481 0.261463 20 O s 456 0.151019 19 O s
Vector 21 Occ=2.000000D+00 E=-9.645157D-01
MO Center= -2.3D+00, 1.0D+00, -4.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.330197 16 O s 336 -0.323105 15 O s
369 0.232609 16 O s 340 -0.227534 15 O s
251 0.155250 12 N py 510 -0.154802 21 O s
Vector 22 Occ=2.000000D+00 E=-9.605377D-01
MO Center= -2.4D-01, -2.9D+00, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.345035 17 O s 423 -0.339015 18 O s
398 0.248455 17 O s 427 -0.242437 18 O s
279 0.195443 13 N px
Vector 23 Occ=2.000000D+00 E=-9.562387D-01
MO Center= 3.0D+00, 1.2D+00, 4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356214 19 O s 481 0.354628 20 O s
456 -0.256847 19 O s 485 0.251984 20 O s
309 -0.194408 14 N py
Vector 24 Occ=2.000000D+00 E=-9.421921D-01
MO Center= -1.4D+00, -8.4D-01, -1.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.468003 21 O s 514 0.309166 21 O s
64 0.161457 3 C s 506 -0.158695 21 O s
Vector 25 Occ=2.000000D+00 E=-8.111923D-01
MO Center= 3.0D-01, 2.2D-01, 3.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.238130 6 C s 6 0.215932 1 C s
35 0.195253 2 C s 122 0.185291 5 C s
93 0.176888 4 C s
Vector 26 Occ=2.000000D+00 E=-7.507981D-01
MO Center= -3.4D-01, -3.7D-01, 8.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.262039 4 C s 35 -0.208718 2 C s
122 0.167326 5 C s 6 -0.166657 1 C s
Vector 27 Occ=2.000000D+00 E=-7.377466D-01
MO Center= 4.7D-01, 2.4D-01, 9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.252283 6 C s 35 -0.177404 2 C s
93 -0.155615 4 C s
Vector 28 Occ=2.000000D+00 E=-6.697817D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295062 7 C s 6 -0.220665 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325427D-01
MO Center= 3.8D-01, -4.9D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.206442 13 N s 307 -0.170701 14 N s
122 0.165503 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098041D-01
MO Center= -2.4D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318176 3 C s 122 -0.266907 5 C s
Vector 31 Occ=2.000000D+00 E=-5.748234D-01
MO Center= 1.1D-01, 9.1D-01, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279178 7 C s 6 0.218532 1 C s
278 0.150841 13 N s
Vector 32 Occ=2.000000D+00 E=-4.996373D-01
MO Center= -4.9D-01, 1.1D+00, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.225547 12 N s 340 -0.205163 15 O s
336 -0.190391 15 O s 307 -0.180573 14 N s
369 -0.172388 16 O s 365 -0.169380 16 O s
35 -0.158555 2 C s 485 0.153019 20 O s
151 0.151274 6 C s 481 0.150948 20 O s
Vector 33 Occ=2.000000D+00 E=-4.905769D-01
MO Center= 2.0D-01, -8.3D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.176995 13 N s 456 0.171065 19 O s
307 -0.167716 14 N s 93 -0.162021 4 C s
452 0.160738 19 O s
Vector 34 Occ=2.000000D+00 E=-4.672526D-01
MO Center= 1.9D-01, -1.6D+00, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.191606 17 O s 427 0.191464 18 O s
394 0.181802 17 O s 188 0.179770 7 C s
423 0.179652 18 O s 278 -0.177826 13 N s
280 0.168360 13 N py 424 -0.150458 18 O px
Vector 35 Occ=2.000000D+00 E=-4.532373D-01
MO Center= -5.5D-01, 3.5D-01, -2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.212743 7 C s
Vector 36 Occ=2.000000D+00 E=-4.403570D-01
MO Center= 1.2D+00, 1.3D-01, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.363714 7 C s 16 -0.231607 1 C py
310 -0.224259 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.350261D-01
MO Center= -7.3D-01, -8.2D-01, 1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.220154 13 N pz 252 -0.190970 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.285384D-01
MO Center= 2.4D-01, 8.1D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.196711 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.245954D-01
MO Center= 4.7D-01, -2.4D-01, 2.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.155275 14 N px
Vector 40 Occ=2.000000D+00 E=-4.234206D-01
MO Center= -1.5D-01, 1.6D-01, -2.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.250424 7 C s 340 -0.172675 15 O s
250 -0.167259 12 N px
Vector 41 Occ=2.000000D+00 E=-4.136698D-01
MO Center= 6.8D-02, -6.8D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.169738 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.085449D-01
MO Center= -1.3D+00, -4.7D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.186744 3 C s 251 -0.166098 12 N py
Vector 43 Occ=2.000000D+00 E=-4.063509D-01
MO Center= 9.3D-01, -7.2D-01, 3.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.153208 18 O s
Vector 44 Occ=2.000000D+00 E=-3.836222D-01
MO Center= 6.3D-01, 4.9D-01, 8.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.141974 7 C py 6 0.141117 1 C s
124 -0.132070 5 C py 188 0.131658 7 C s
Vector 45 Occ=2.000000D+00 E=-3.747989D-01
MO Center= -4.6D-01, -2.5D-02, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.145579 3 C py
Vector 46 Occ=2.000000D+00 E=-3.325270D-01
MO Center= 3.7D-01, 2.5D+00, -2.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.242752 7 C pz 215 -0.210486 9 H s
179 -0.166640 7 C pz 187 -0.157883 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.202551D-01
MO Center= -3.3D-02, 1.5D-01, -4.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.155012 21 O pz 123 -0.152177 5 C px
181 -0.152083 7 C px
Vector 48 Occ=2.000000D+00 E=-3.057539D-01
MO Center= 4.7D-02, 1.1D+00, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.205748 1 C py 182 0.170081 7 C py
188 -0.164920 7 C s
Vector 49 Occ=2.000000D+00 E=-2.938264D-01
MO Center= 1.4D-01, 1.3D+00, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178898 7 C px 225 0.174628 10 H s
Vector 50 Occ=2.000000D+00 E=-2.670211D-01
MO Center= -5.5D-01, -3.8D-01, -5.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.174867 21 O s 511 -0.161088 21 O px
Vector 51 Occ=2.000000D+00 E=-2.491856D-01
MO Center= 3.9D-01, 2.3D-02, -4.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.184362 5 C pz 154 0.181468 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.209337D-01
MO Center= -6.4D-01, 5.4D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.193681 16 O px 370 0.179045 16 O px
337 0.165693 15 O px 453 -0.154182 19 O px
257 -0.151207 12 N s
Vector 53 Occ=2.000000D+00 E=-2.126599D-01
MO Center= -1.8D+00, 5.5D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.239127 16 O pz 339 -0.229948 15 O pz
372 0.220008 16 O pz 343 -0.214052 15 O pz
44 -0.189985 2 C px 257 -0.164894 12 N s
364 0.161159 16 O pz 335 -0.154453 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.099374D-01
MO Center= -6.6D-01, -1.1D+00, 8.0D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.195973 7 C s 257 0.194482 12 N s
396 0.192502 17 O py 400 0.173278 17 O py
Vector 55 Occ=2.000000D+00 E=-2.076617D-01
MO Center= -3.9D-01, -2.7D+00, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.273302 17 O pz 401 0.248581 17 O pz
426 -0.241152 18 O pz 430 -0.219190 18 O pz
393 0.184110 17 O pz 44 -0.164672 2 C px
422 -0.161702 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.064953D-01
MO Center= 2.3D+00, 6.5D-01, 4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.266346 14 N s 484 -0.252777 20 O pz
488 -0.231178 20 O pz 455 0.193846 19 O pz
188 0.192028 7 C s 459 0.179640 19 O pz
160 0.172135 6 C px 480 -0.170306 20 O pz
453 -0.152558 19 O px
Vector 57 Occ=2.000000D+00 E=-2.033740D-01
MO Center= 2.0D+00, 8.6D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.220542 19 O pz 459 -0.202420 19 O pz
484 0.189272 20 O pz 482 -0.174414 20 O px
488 0.172963 20 O pz 188 -0.163268 7 C s
486 -0.156668 20 O px
Vector 58 Occ=2.000000D+00 E=-1.940740D-01
MO Center= -1.9D+00, 9.7D-01, -9.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.299838 16 O px 370 -0.287921 16 O px
338 -0.212229 15 O py 362 -0.203184 16 O px
342 -0.191866 15 O py
Vector 59 Occ=2.000000D+00 E=-1.903380D-01
MO Center= -6.9D-01, -1.2D+00, -3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.212282 21 O py 516 -0.203721 21 O py
Vector 60 Occ=2.000000D+00 E=-1.833935D-01
MO Center= -1.0D-01, -1.8D+00, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.195289 17 O py 400 0.194251 17 O py
287 -0.192692 13 N px 429 -0.190061 18 O py
425 -0.187359 18 O py 395 0.173984 17 O px
431 -0.164204 18 O s 132 -0.162463 5 C py
402 0.151913 17 O s 399 0.151049 17 O px
Vector 61 Occ=2.000000D+00 E=-1.811673D-01
MO Center= 2.2D+00, 9.2D-01, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.280524 19 O px 457 -0.273881 19 O px
483 0.246493 20 O py 487 0.218630 20 O py
449 -0.190243 19 O px 460 0.187121 19 O s
317 -0.184903 14 N py 479 0.169254 20 O py
Vector 62 Occ=2.000000D+00 E=-1.740941D-01
MO Center= -3.6D-01, -9.4D-02, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.175458 2 C pz 188 -0.175427 7 C s
516 -0.175283 21 O py 512 -0.171739 21 O py
9 -0.170067 1 C pz 96 0.158424 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.099523D-01
MO Center= 1.8D-01, 5.5D-02, 6.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219687 6 C pz 158 0.216087 6 C pz
38 -0.195435 2 C pz 42 -0.185092 2 C pz
96 -0.168904 4 C pz 100 -0.161561 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.796293D-02
MO Center= -8.1D-01, 7.8D-02, 3.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.215317 1 C pz 256 -0.214594 12 N pz
252 -0.191033 12 N pz 9 0.189041 1 C pz
227 -0.185879 10 H s 129 -0.171520 5 C pz
372 0.162600 16 O pz 285 0.161948 13 N pz
17 0.156679 1 C pz 343 0.156545 15 O pz
Vector 65 Occ=0.000000D+00 E= 3.131797D-02
MO Center= 1.2D+00, -9.0D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.831107 7 C s 16 -0.519820 1 C py
101 -0.334646 4 C s 74 -0.328349 3 C py
547 -0.292149 23 H s 314 0.281432 14 N pz
14 -0.278231 1 C s 310 0.246069 14 N pz
45 -0.228435 2 C py 43 0.220999 2 C s
Vector 66 Occ=0.000000D+00 E= 8.290756D-02
MO Center= -4.1D-02, -2.1D-02, -7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.708169 3 C pz 227 0.659377 10 H s
537 0.648028 22 H s 104 -0.559650 4 C pz
44 0.516821 2 C px 547 -0.399565 23 H s
189 0.359594 7 C px 188 -0.323450 7 C s
257 0.301939 12 N s 74 -0.294986 3 C py
Vector 67 Occ=0.000000D+00 E= 9.790993D-02
MO Center= 1.2D-01, 3.1D+00, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.388513 7 C s 101 3.737427 4 C s
45 3.366500 2 C py 14 3.361826 1 C s
16 3.287752 1 C py 43 -2.958020 2 C s
74 2.764651 3 C py 44 2.557605 2 C px
207 1.873387 8 H s 217 1.860575 9 H s
Vector 68 Occ=0.000000D+00 E= 1.120831D-01
MO Center= -1.6D+00, 1.0D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.881449 7 C s 101 5.993135 4 C s
14 5.706651 1 C s 72 4.924915 3 C s
16 4.102140 1 C py 547 -4.009105 23 H s
73 -3.674095 3 C px 102 -2.998453 4 C px
45 2.769290 2 C py 130 2.699751 5 C s
Vector 69 Occ=0.000000D+00 E= 1.192588D-01
MO Center= 1.7D-02, 1.2D+00, 9.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.332013 7 C s 217 3.583420 9 H s
227 -3.032466 10 H s 237 2.846797 11 H s
191 -2.165380 7 C pz 101 2.106623 4 C s
75 -2.015149 3 C pz 131 -1.955851 5 C px
74 1.838317 3 C py 16 1.823633 1 C py
Vector 70 Occ=0.000000D+00 E= 1.251747D-01
MO Center= 1.6D+00, 3.1D-01, 3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.501267 11 H s 188 3.956172 7 C s
131 -3.825380 5 C px 132 2.917527 5 C py
207 2.853311 8 H s 217 -2.674215 9 H s
547 -2.347866 23 H s 286 -2.326694 13 N s
103 -2.196592 4 C py 133 -1.727420 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.366791D-01
MO Center= -1.6D+00, 5.4D-01, -4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.285084 10 H s 547 -4.029696 23 H s
75 3.583888 3 C pz 16 -2.819346 1 C py
217 2.796947 9 H s 74 -2.558293 3 C py
537 2.446240 22 H s 188 2.290372 7 C s
104 -2.005529 4 C pz 189 -1.615287 7 C px
Vector 72 Occ=0.000000D+00 E= 1.403789D-01
MO Center= 2.4D-01, 1.6D+00, -7.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.521624 10 H s 237 4.363905 11 H s
207 -4.337454 8 H s 547 -3.762374 23 H s
189 3.254229 7 C px 131 -3.024563 5 C px
73 -3.015378 3 C px 132 2.475125 5 C py
188 -2.371819 7 C s 16 2.359343 1 C py
Vector 73 Occ=0.000000D+00 E= 1.458911D-01
MO Center= -2.4D-01, 5.5D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.508431 9 H s 227 -2.371068 10 H s
191 -2.296831 7 C pz 207 -2.223262 8 H s
188 -2.021059 7 C s 44 1.689982 2 C px
17 1.622912 1 C pz 75 1.621654 3 C pz
257 1.540176 12 N s 537 1.365426 22 H s
Vector 74 Occ=0.000000D+00 E= 1.521594D-01
MO Center= 3.6D-02, 1.3D+00, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.392161 7 C s 257 -7.519971 12 N s
44 -7.338102 2 C px 16 -5.562973 1 C py
315 -5.429704 14 N s 43 5.313523 2 C s
14 -4.306461 1 C s 190 -4.175083 7 C py
101 -4.033207 4 C s 45 -3.455494 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668981D-01
MO Center= 2.8D-01, -1.7D+00, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.230129 13 N s 103 9.085218 4 C py
161 3.880303 6 C py 45 3.414115 2 C py
160 2.681675 6 C px 237 2.539795 11 H s
132 -2.308127 5 C py 72 -2.255849 3 C s
131 -2.240658 5 C px 97 -2.165921 4 C s
Vector 76 Occ=0.000000D+00 E= 1.783993D-01
MO Center= 8.2D-01, 3.6D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.309968 7 C s 16 -7.582502 1 C py
101 -7.209492 4 C s 14 -6.470525 1 C s
44 -6.068180 2 C px 315 5.767423 14 N s
160 -5.270410 6 C px 72 -4.331812 3 C s
190 -3.973835 7 C py 74 -3.696336 3 C py
Vector 77 Occ=0.000000D+00 E= 1.814885D-01
MO Center= -1.0D-02, 9.7D-02, -1.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.801690 7 C s 16 11.791637 1 C py
160 -10.233550 6 C px 45 9.543835 2 C py
14 9.473987 1 C s 257 -9.153151 12 N s
101 9.131600 4 C s 15 8.104610 1 C px
44 -7.477052 2 C px 102 -6.684442 4 C px
Vector 78 Occ=0.000000D+00 E= 1.870013D-01
MO Center= -8.3D-02, 9.3D-01, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.669585 7 C s 16 8.004109 1 C py
44 7.229767 2 C px 101 7.182150 4 C s
14 6.680356 1 C s 45 4.539796 2 C py
160 4.271808 6 C px 190 4.264877 7 C py
315 -3.811813 14 N s 72 3.602204 3 C s
Vector 79 Occ=0.000000D+00 E= 1.935108D-01
MO Center= 1.9D-01, 3.7D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.818842 7 C s 14 -11.895992 1 C s
101 -11.186662 4 C s 16 -10.317200 1 C py
45 -7.814977 2 C py 190 -7.605630 7 C py
286 7.200550 13 N s 72 -6.592838 3 C s
17 6.425803 1 C pz 46 -6.402721 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.980699D-01
MO Center= 8.0D-02, 9.2D-01, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.653894 4 C py 460 -3.204600 19 O s
315 3.137740 14 N s 547 -2.863867 23 H s
191 2.705068 7 C pz 237 -2.461108 11 H s
227 2.283338 10 H s 373 -2.096966 16 O s
16 -2.078253 1 C py 286 -2.070457 13 N s
Vector 81 Occ=0.000000D+00 E= 2.082378D-01
MO Center= -7.0D-01, 1.1D+00, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.057059 3 C px 14 5.741909 1 C s
101 5.589535 4 C s 72 5.484818 3 C s
188 -5.191917 7 C s 207 -5.031614 8 H s
547 -4.069308 23 H s 46 -3.876745 2 C pz
190 3.781093 7 C py 130 3.748633 5 C s
Vector 82 Occ=0.000000D+00 E= 2.157065D-01
MO Center= -1.3D+00, -8.8D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.902843 3 C px 547 7.593677 23 H s
286 -4.245320 13 N s 207 -3.638512 8 H s
257 -3.534525 12 N s 189 3.335064 7 C px
15 -2.965618 1 C px 74 2.446261 3 C py
103 -2.411844 4 C py 72 -2.342115 3 C s
Vector 83 Occ=0.000000D+00 E= 2.174524D-01
MO Center= 1.2D-01, 1.4D+00, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.601096 7 C s 101 11.458846 4 C s
16 10.568551 1 C py 74 10.274411 3 C py
14 10.197209 1 C s 72 6.862087 3 C s
43 -6.390803 2 C s 44 5.449279 2 C px
217 5.241814 9 H s 45 4.569285 2 C py
Vector 84 Occ=0.000000D+00 E= 2.206809D-01
MO Center= -4.6D-01, -1.8D-01, -2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.640233 7 C s 102 -8.539700 4 C px
160 -8.328963 6 C px 257 -7.758695 12 N s
315 7.624241 14 N s 14 7.344648 1 C s
101 6.938700 4 C s 45 6.742070 2 C py
72 6.336754 3 C s 131 5.135333 5 C px
Vector 85 Occ=0.000000D+00 E= 2.230493D-01
MO Center= 3.9D-01, 1.0D+00, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.687749 7 C s 44 9.239930 2 C px
257 8.576481 12 N s 315 -5.828802 14 N s
344 -5.547960 15 O s 160 4.598936 6 C px
227 4.545304 10 H s 489 4.176388 20 O s
74 3.647665 3 C py 15 -3.586979 1 C px
Vector 86 Occ=0.000000D+00 E= 2.310735D-01
MO Center= 1.5D+00, -7.2D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.191228 5 C px 237 -7.142275 11 H s
103 5.680997 4 C py 132 -5.295021 5 C py
73 4.728810 3 C px 133 4.404760 5 C pz
286 4.136695 13 N s 162 -2.374028 6 C pz
130 2.341885 5 C s 188 -2.274118 7 C s
Vector 87 Occ=0.000000D+00 E= 2.361772D-01
MO Center= 3.9D-01, 1.0D+00, 1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.947293 7 C s 101 10.965714 4 C s
14 10.932321 1 C s 16 10.432535 1 C py
227 -8.596576 10 H s 74 8.125307 3 C py
190 7.884103 7 C py 72 7.747965 3 C s
15 7.293476 1 C px 315 -6.423424 14 N s
Vector 88 Occ=0.000000D+00 E= 2.403972D-01
MO Center= 6.9D-01, 2.4D-01, -1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.059663 7 C s 237 -6.262878 11 H s
131 5.701344 5 C px 14 5.194609 1 C s
489 -4.947395 20 O s 191 -3.907502 7 C pz
315 3.764201 14 N s 373 3.579167 16 O s
286 3.525686 13 N s 16 3.443791 1 C py
Vector 89 Occ=0.000000D+00 E= 2.444603D-01
MO Center= -6.8D-01, -7.4D-01, -6.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.605684 7 C s 257 7.232330 12 N s
344 -6.763626 15 O s 45 6.266985 2 C py
101 6.149570 4 C s 14 5.560660 1 C s
16 5.481358 1 C py 431 -5.178128 18 O s
75 -5.071435 3 C pz 44 4.714834 2 C px
Vector 90 Occ=0.000000D+00 E= 2.474933D-01
MO Center= -4.2D-01, -2.5D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 11.673765 3 C pz 16 -9.805330 1 C py
188 9.731475 7 C s 74 -9.163264 3 C py
315 -6.673500 14 N s 547 -5.879363 23 H s
101 -5.510218 4 C s 104 -5.198806 4 C pz
46 -5.135236 2 C pz 15 -4.900733 1 C px
Vector 91 Occ=0.000000D+00 E= 2.519212D-01
MO Center= 8.9D-02, -1.9D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.575821 7 C s 45 16.740917 2 C py
286 14.618084 13 N s 103 11.429936 4 C py
101 11.299365 4 C s 14 10.782425 1 C s
257 -9.695699 12 N s 190 8.155025 7 C py
315 -7.784183 14 N s 16 6.757153 1 C py
Vector 92 Occ=0.000000D+00 E= 2.572277D-01
MO Center= -1.2D-01, 9.0D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 7.322938 8 H s 188 6.487866 7 C s
257 -6.141382 12 N s 16 -5.251857 1 C py
46 -5.237064 2 C pz 189 -5.008666 7 C px
75 4.410714 3 C pz 191 4.285553 7 C pz
315 4.034149 14 N s 160 -4.015312 6 C px
Vector 93 Occ=0.000000D+00 E= 2.597988D-01
MO Center= 4.1D-01, 9.0D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.405806 7 C s 16 17.595527 1 C py
101 9.400201 4 C s 74 9.191782 3 C py
14 8.109616 1 C s 43 -7.383883 2 C s
227 7.309790 10 H s 161 -7.249824 6 C py
132 7.219708 5 C py 315 5.814883 14 N s
Vector 94 Occ=0.000000D+00 E= 2.670755D-01
MO Center= 1.8D-01, 2.8D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.006460 14 N s 373 -7.267716 16 O s
259 6.344973 12 N py 286 -5.001682 13 N s
344 4.791152 15 O s 162 4.085204 6 C pz
133 -4.069473 5 C pz 103 -4.064376 4 C py
74 4.016332 3 C py 260 3.944943 12 N pz
Vector 95 Occ=0.000000D+00 E= 2.742485D-01
MO Center= 4.6D-01, 1.1D+00, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.701653 7 C s 315 8.595413 14 N s
74 7.005988 3 C py 73 -6.019965 3 C px
16 5.973836 1 C py 287 -5.159568 13 N px
43 -5.053955 2 C s 101 4.943295 4 C s
431 -4.692024 18 O s 160 -4.199434 6 C px
Vector 96 Occ=0.000000D+00 E= 2.779971D-01
MO Center= 4.5D-01, 5.3D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.433770 7 C s 45 7.324219 2 C py
131 -6.292746 5 C px 489 6.201429 20 O s
402 5.917010 17 O s 287 -5.690266 13 N px
317 5.636325 14 N py 237 5.261701 11 H s
16 5.084167 1 C py 460 -4.918689 19 O s
Vector 97 Occ=0.000000D+00 E= 2.815970D-01
MO Center= 1.3D-01, 5.5D-02, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.882391 7 C s 315 13.885807 14 N s
257 10.728147 12 N s 160 -10.237667 6 C px
45 8.201132 2 C py 14 6.892754 1 C s
489 -6.319741 20 O s 287 6.294082 13 N px
43 -6.225268 2 C s 16 6.064175 1 C py
Vector 98 Occ=0.000000D+00 E= 2.902422D-01
MO Center= 3.8D-01, 6.1D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 14.916525 1 C py 188 -13.576540 7 C s
315 13.139848 14 N s 161 -11.339535 6 C py
257 10.180231 12 N s 43 -9.418520 2 C s
460 -8.892963 19 O s 317 7.821742 14 N py
74 7.597935 3 C py 160 -7.407529 6 C px
Vector 99 Occ=0.000000D+00 E= 2.920260D-01
MO Center= 2.0D-02, 4.7D-01, -4.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.908323 7 C s 15 -8.917217 1 C px
257 -8.749655 12 N s 161 -8.140687 6 C py
102 7.342652 4 C px 14 -6.954477 1 C s
103 -5.292663 4 C py 101 -5.279037 4 C s
344 5.162970 15 O s 132 5.140860 5 C py
Vector 100 Occ=0.000000D+00 E= 2.992129D-01
MO Center= 1.9D-01, 1.0D+00, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.529384 7 C s 16 -17.262797 1 C py
315 -11.813486 14 N s 74 -11.352235 3 C py
43 9.817318 2 C s 257 -9.418718 12 N s
44 -9.105534 2 C px 101 -8.721912 4 C s
17 -8.693186 1 C pz 161 8.183825 6 C py
Vector 101 Occ=0.000000D+00 E= 3.001710D-01
MO Center= 7.0D-02, 2.5D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.378661 7 C s 45 -7.067452 2 C py
17 -6.527467 1 C pz 46 5.350694 2 C pz
14 -5.193566 1 C s 286 5.125580 13 N s
190 -4.035856 7 C py 191 3.914948 7 C pz
162 3.861944 6 C pz 101 -3.692483 4 C s
Vector 102 Occ=0.000000D+00 E= 3.030219D-01
MO Center= -8.1D-02, -2.6D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.789137 7 C s 286 19.033594 13 N s
103 14.565082 4 C py 14 -12.056238 1 C s
16 -10.456447 1 C py 44 -10.003111 2 C px
101 -9.498776 4 C s 17 8.364928 1 C pz
132 -8.296082 5 C py 257 -8.232030 12 N s
Vector 103 Occ=0.000000D+00 E= 3.109681D-01
MO Center= 6.1D-01, -8.9D-02, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.737083 7 C s 44 -14.549167 2 C px
315 13.227887 14 N s 16 -13.196597 1 C py
160 -13.028084 6 C px 14 -12.933847 1 C s
101 -12.623209 4 C s 72 -9.314279 3 C s
45 -8.904424 2 C py 489 -8.746917 20 O s
Vector 104 Occ=0.000000D+00 E= 3.147694D-01
MO Center= -2.0D-01, 4.6D-01, 4.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.564589 7 C s 44 17.245128 2 C px
74 15.331817 3 C py 101 14.880099 4 C s
14 14.217808 1 C s 16 13.743776 1 C py
257 12.488900 12 N s 286 -10.396489 13 N s
72 9.840165 3 C s 73 -9.463810 3 C px
Vector 105 Occ=0.000000D+00 E= 3.169725D-01
MO Center= 2.5D-01, 2.6D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -18.919916 6 C px 315 17.897032 14 N s
188 -15.996275 7 C s 257 -15.349989 12 N s
286 -13.485964 13 N s 44 -12.481009 2 C px
45 9.974940 2 C py 15 9.540804 1 C px
14 9.525708 1 C s 103 -9.178984 4 C py
Vector 106 Occ=0.000000D+00 E= 3.263590D-01
MO Center= -2.4D-01, 1.7D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.813002 7 C s 45 16.559080 2 C py
103 12.221202 4 C py 101 11.358064 4 C s
16 11.003852 1 C py 14 10.413541 1 C s
286 9.208379 13 N s 257 -8.647379 12 N s
190 7.387937 7 C py 15 7.208296 1 C px
Vector 107 Occ=0.000000D+00 E= 3.277046D-01
MO Center= -3.8D-01, -4.0D-03, -5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.009246 7 C s 103 -13.349469 4 C py
45 -13.229269 2 C py 257 12.189432 12 N s
101 -10.383769 4 C s 15 -9.345662 1 C px
161 -8.611723 6 C py 286 -8.149280 13 N s
14 -8.044527 1 C s 317 7.811254 14 N py
Vector 108 Occ=0.000000D+00 E= 3.325927D-01
MO Center= -2.4D-02, -1.8D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.760956 12 N s 160 8.472501 6 C px
44 8.103645 2 C px 315 -7.417831 14 N s
287 -6.330138 13 N px 132 -6.326971 5 C py
188 6.285432 7 C s 45 -5.058132 2 C py
402 4.796716 17 O s 431 -4.781992 18 O s
Vector 109 Occ=0.000000D+00 E= 3.394478D-01
MO Center= -4.0D-01, -5.8D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.376046 12 N s 188 9.750113 7 C s
315 8.830092 14 N s 16 -8.252312 1 C py
101 -7.415150 4 C s 103 -6.979099 4 C py
72 -5.996458 3 C s 14 -5.796810 1 C s
286 -5.764890 13 N s 160 -5.689792 6 C px
Vector 110 Occ=0.000000D+00 E= 3.415417D-01
MO Center= -1.9D-01, 2.2D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.303994 7 C s 315 -7.599111 14 N s
257 -6.935224 12 N s 16 -5.241947 1 C py
43 5.200986 2 C s 44 -3.609944 2 C px
161 3.597437 6 C py 160 3.509524 6 C px
460 3.196894 19 O s 17 2.682065 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.469700D-01
MO Center= 6.4D-01, -3.3D-01, -3.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.696679 7 C s 16 -15.703665 1 C py
286 -14.574343 13 N s 45 -11.395418 2 C py
101 -11.220530 4 C s 103 -10.275153 4 C py
14 -9.603258 1 C s 44 -7.612512 2 C px
43 7.352061 2 C s 190 -7.312324 7 C py
Vector 112 Occ=0.000000D+00 E= 3.522900D-01
MO Center= -2.2D-01, -2.5D-01, 4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.879070 7 C s 45 -12.051692 2 C py
15 -11.870016 1 C px 44 11.801148 2 C px
257 9.851285 12 N s 160 8.298421 6 C px
103 -7.115203 4 C py 14 -6.715999 1 C s
101 -6.257159 4 C s 190 -5.997402 7 C py
Vector 113 Occ=0.000000D+00 E= 3.579324D-01
MO Center= 2.7D-01, 2.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.324240 7 C s 44 7.972591 2 C px
286 7.700562 13 N s 15 -5.644890 1 C px
160 5.548724 6 C px 17 -5.083099 1 C pz
101 4.641723 4 C s 162 4.548054 6 C pz
103 4.104586 4 C py 45 3.805917 2 C py
Vector 114 Occ=0.000000D+00 E= 3.660121D-01
MO Center= 4.1D-01, 1.9D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.476036 1 C py 188 -6.364819 7 C s
162 6.026430 6 C pz 17 -5.434624 1 C pz
73 5.318126 3 C px 286 -4.160793 13 N s
102 -3.908551 4 C px 287 3.614788 13 N px
431 3.425957 18 O s 101 3.350923 4 C s
Vector 115 Occ=0.000000D+00 E= 3.676084D-01
MO Center= -4.3D-02, -2.3D-01, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.882555 7 C s 16 15.903535 1 C py
101 12.372165 4 C s 14 10.754002 1 C s
74 8.843788 3 C py 72 8.548349 3 C s
15 7.681588 1 C px 43 -6.771808 2 C s
190 5.847504 7 C py 102 -5.622747 4 C px
Vector 116 Occ=0.000000D+00 E= 3.738589D-01
MO Center= -5.5D-01, 1.4D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -7.872596 2 C px 257 -5.460458 12 N s
286 -5.455257 13 N s 131 -4.908140 5 C px
489 -4.338941 20 O s 317 -4.337250 14 N py
15 4.185724 1 C px 258 3.999149 12 N px
315 3.953166 14 N s 547 -3.616032 23 H s
Vector 117 Occ=0.000000D+00 E= 3.788368D-01
MO Center= 7.6D-01, -1.6D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.874083 7 C s 315 9.750774 14 N s
45 -7.299790 2 C py 14 -6.034509 1 C s
75 -5.228349 3 C pz 17 4.944842 1 C pz
161 -4.476084 6 C py 101 -3.853728 4 C s
104 3.795269 4 C pz 190 -3.638513 7 C py
Vector 118 Occ=0.000000D+00 E= 3.801212D-01
MO Center= -6.8D-02, -2.8D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 46.825554 7 C s 16 -22.818374 1 C py
101 -21.956945 4 C s 14 -20.333579 1 C s
72 -14.641992 3 C s 45 -12.324994 2 C py
74 -11.506252 3 C py 190 -10.502681 7 C py
130 -8.615619 5 C s 102 8.254226 4 C px
Vector 119 Occ=0.000000D+00 E= 3.881628D-01
MO Center= -7.5D-02, -3.0D-02, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.882298 7 C s 132 8.889497 5 C py
74 -7.550285 3 C py 315 -7.112943 14 N s
16 -7.073043 1 C py 46 -6.718329 2 C pz
103 -6.621807 4 C py 287 6.367314 13 N px
286 -5.457996 13 N s 101 -5.336078 4 C s
Vector 120 Occ=0.000000D+00 E= 3.953422D-01
MO Center= -5.1D-01, -2.4D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.412748 6 C px 103 11.412160 4 C py
132 -10.316905 5 C py 161 10.299501 6 C py
15 -9.249404 1 C px 188 9.106456 7 C s
74 -8.975568 3 C py 16 -8.366406 1 C py
257 7.633902 12 N s 73 7.158865 3 C px
Vector 121 Occ=0.000000D+00 E= 4.007386D-01
MO Center= -4.2D-01, -3.4D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.433867 7 C s 15 -12.098856 1 C px
16 -10.282141 1 C py 257 -9.053950 12 N s
160 7.904798 6 C px 72 -7.084174 3 C s
102 6.578455 4 C px 101 -6.220475 4 C s
287 -6.007430 13 N px 131 -5.585071 5 C px
Vector 122 Occ=0.000000D+00 E= 4.088308D-01
MO Center= 5.1D-01, 2.0D-01, -8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.161373 7 C s 315 9.779719 14 N s
45 -9.588008 2 C py 259 7.329282 12 N py
14 -6.756927 1 C s 101 -5.712149 4 C s
161 -5.653184 6 C py 68 -4.911039 3 C s
73 4.817484 3 C px 75 -4.798507 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.115545D-01
MO Center= -5.1D-01, -1.0D-01, 4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.018437 14 N py 46 5.909084 2 C pz
260 -5.761203 12 N pz 259 -5.505062 12 N py
45 5.308367 2 C py 287 -5.288272 13 N px
132 -5.132943 5 C py 161 4.897818 6 C py
489 -4.877195 20 O s 373 4.842620 16 O s
Vector 124 Occ=0.000000D+00 E= 4.154361D-01
MO Center= 2.7D-01, -6.6D-02, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.702782 7 C s 45 -12.135828 2 C py
14 -9.832635 1 C s 103 -9.786278 4 C py
132 8.623222 5 C py 101 -8.582624 4 C s
257 7.193637 12 N s 72 -7.034832 3 C s
75 -5.908085 3 C pz 161 -5.690338 6 C py
Vector 125 Occ=0.000000D+00 E= 4.184908D-01
MO Center= 5.7D-01, 7.3D-02, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.956869 7 C s 15 12.957695 1 C px
16 9.522361 1 C py 257 9.429869 12 N s
160 -8.000463 6 C px 131 7.870038 5 C px
14 7.541608 1 C s 101 6.409251 4 C s
43 -5.864972 2 C s 73 5.813968 3 C px
Vector 126 Occ=0.000000D+00 E= 4.222941D-01
MO Center= 7.1D-02, 4.4D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.277703 1 C py 287 8.373120 13 N px
188 -7.727781 7 C s 102 -7.670283 4 C px
14 6.428929 1 C s 72 6.045517 3 C s
74 5.915658 3 C py 431 5.753643 18 O s
131 5.299332 5 C px 101 4.780561 4 C s
Vector 127 Occ=0.000000D+00 E= 4.289206D-01
MO Center= -3.4D-01, -9.3D-03, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.277854 7 C s 257 -8.009868 12 N s
160 7.724240 6 C px 259 6.535115 12 N py
101 6.532726 4 C s 72 6.453876 3 C s
286 -6.338229 13 N s 132 -5.915169 5 C py
104 -5.899222 4 C pz 287 -5.504091 13 N px
Vector 128 Occ=0.000000D+00 E= 4.312980D-01
MO Center= -4.9D-01, -6.3D-01, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.393703 1 C px 287 -6.837604 13 N px
44 -5.112096 2 C px 317 -4.550053 14 N py
188 4.456184 7 C s 316 4.451499 14 N px
16 -4.301378 1 C py 431 -4.284394 18 O s
132 -4.278948 5 C py 102 3.952862 4 C px
Vector 129 Occ=0.000000D+00 E= 4.344045D-01
MO Center= -3.0D-01, -4.1D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.095424 7 C s 45 -7.132619 2 C py
104 -6.297744 4 C pz 289 4.965539 13 N pz
103 -4.355309 4 C py 286 3.947235 13 N s
16 3.893363 1 C py 184 3.735342 7 C s
315 -3.695827 14 N s 46 3.621162 2 C pz
Vector 130 Occ=0.000000D+00 E= 4.408386D-01
MO Center= 6.5D-01, 5.4D-01, -5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -38.174181 7 C s 16 24.137663 1 C py
101 15.882330 4 C s 14 11.914981 1 C s
43 -11.646515 2 C s 45 8.928554 2 C py
74 8.843877 3 C py 162 7.846221 6 C pz
72 7.642459 3 C s 190 6.259412 7 C py
Vector 131 Occ=0.000000D+00 E= 4.461305D-01
MO Center= 1.4D-01, 5.7D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -24.380140 1 C py 101 -10.480108 4 C s
131 9.409957 5 C px 257 -8.248807 12 N s
188 7.732559 7 C s 43 7.126473 2 C s
161 6.710534 6 C py 17 6.270043 1 C pz
44 -5.567295 2 C px 72 -5.475954 3 C s
Vector 132 Occ=0.000000D+00 E= 4.476754D-01
MO Center= 2.5D-02, -6.6D-01, -9.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -11.355733 5 C px 44 10.386870 2 C px
160 10.335042 6 C px 287 -9.802431 13 N px
102 9.282378 4 C px 161 8.623935 6 C py
74 8.408334 3 C py 188 -7.466422 7 C s
257 7.065466 12 N s 317 -6.839775 14 N py
Vector 133 Occ=0.000000D+00 E= 4.518476D-01
MO Center= -2.4D-01, -5.8D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 8.138564 6 C px 45 -6.785415 2 C py
316 -5.938702 14 N px 286 -5.813759 13 N s
17 5.762073 1 C pz 74 5.462702 3 C py
73 5.265402 3 C px 39 -4.907232 2 C s
16 4.315159 1 C py 162 -4.173784 6 C pz
Vector 134 Occ=0.000000D+00 E= 4.542639D-01
MO Center= -2.0D-01, 8.6D-01, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -40.010655 7 C s 16 16.691347 1 C py
101 15.190148 4 C s 14 14.820212 1 C s
44 11.638278 2 C px 45 9.427763 2 C py
74 9.416688 3 C py 43 -8.480862 2 C s
73 -7.951204 3 C px 46 7.791428 2 C pz
Vector 135 Occ=0.000000D+00 E= 4.573172D-01
MO Center= 3.0D-01, 1.2D+00, 2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.981293 7 C s 15 -13.087434 1 C px
16 -11.370874 1 C py 317 10.514868 14 N py
101 -8.758085 4 C s 14 -7.931353 1 C s
460 -7.528896 19 O s 489 7.387244 20 O s
103 -7.230422 4 C py 160 6.726438 6 C px
Vector 136 Occ=0.000000D+00 E= 4.609627D-01
MO Center= 1.4D-02, -5.9D-01, -2.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.963183 1 C px 44 -10.820553 2 C px
160 -9.813417 6 C px 316 6.534292 14 N px
73 5.324897 3 C px 75 5.079276 3 C pz
45 4.943858 2 C py 162 -4.763956 6 C pz
104 -4.726065 4 C pz 258 4.718788 12 N px
Vector 137 Occ=0.000000D+00 E= 4.695822D-01
MO Center= -2.7D-01, 9.1D-01, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 17.481614 2 C py 103 11.715533 4 C py
74 -10.575896 3 C py 46 -10.549913 2 C pz
161 9.820574 6 C py 188 -9.795417 7 C s
17 9.027394 1 C pz 132 -7.996313 5 C py
257 -7.970381 12 N s 162 -7.315007 6 C pz
Vector 138 Occ=0.000000D+00 E= 4.708581D-01
MO Center= 3.0D-01, 1.7D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.838488 7 C s 16 -14.195186 1 C py
101 -10.673113 4 C s 14 -8.165294 1 C s
45 -7.278921 2 C py 74 -5.732699 3 C py
43 5.606525 2 C s 317 5.475620 14 N py
75 5.272900 3 C pz 72 -5.258851 3 C s
Vector 139 Occ=0.000000D+00 E= 4.774904D-01
MO Center= -1.4D-03, -5.1D-01, -5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.213327 7 C s 132 8.478120 5 C py
16 8.117650 1 C py 257 7.101067 12 N s
316 6.886752 14 N px 74 6.556769 3 C py
161 -6.258470 6 C py 402 -6.189767 17 O s
160 -5.702223 6 C px 44 5.693266 2 C px
Vector 140 Occ=0.000000D+00 E= 4.801965D-01
MO Center= 4.0D-01, -6.9D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -15.517438 4 C py 132 14.712067 5 C py
161 -12.567611 6 C py 317 10.738019 14 N py
74 9.660246 3 C py 288 7.670347 13 N py
45 -7.057469 2 C py 489 6.962746 20 O s
188 6.481983 7 C s 315 -6.029630 14 N s
Vector 141 Occ=0.000000D+00 E= 4.884103D-01
MO Center= -3.4D-01, 3.2D-01, 3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 9.026873 14 N py 161 -9.010772 6 C py
257 -8.341142 12 N s 15 -7.613029 1 C px
132 6.658255 5 C py 45 6.510356 2 C py
259 -6.481814 12 N py 373 5.377353 16 O s
17 -4.854039 1 C pz 460 -4.818530 19 O s
Vector 142 Occ=0.000000D+00 E= 4.926680D-01
MO Center= 7.4D-02, -9.8D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.585929 4 C py 288 -10.147138 13 N py
74 -9.930499 3 C py 431 -8.651700 18 O s
132 -8.242758 5 C py 188 8.036918 7 C s
131 -7.584620 5 C px 97 6.745452 4 C s
287 -6.100859 13 N px 44 -5.969108 2 C px
Vector 143 Occ=0.000000D+00 E= 4.959256D-01
MO Center= -9.5D-01, 7.9D-01, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.630781 7 C s 15 -10.781230 1 C px
160 7.910974 6 C px 286 -6.127662 13 N s
402 5.815493 17 O s 10 -5.549702 1 C s
191 5.240225 7 C pz 14 -5.115785 1 C s
101 -5.090308 4 C s 316 -4.995217 14 N px
Vector 144 Occ=0.000000D+00 E= 5.026728D-01
MO Center= -1.1D-01, -1.0D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -15.081756 2 C px 287 12.667115 13 N px
74 -11.730454 3 C py 15 10.882264 1 C px
102 -10.427640 4 C px 73 8.447981 3 C px
402 -8.039641 17 O s 160 -7.473787 6 C px
315 -7.073128 14 N s 103 6.486847 4 C py
center of mass
--------------
x = 0.05579391 y = -0.02819173 z = 0.03632100
moments of inertia (a.u.)
------------------
3794.112988424585 -137.254773899745 -651.039911281256
-137.254773899745 3583.137364800044 221.191336895616
-651.039911281256 221.191336895616 6592.011736122676
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.406060 -3.155887 -3.155887 5.905715
1 0 1 0 0.878482 -0.821197 -0.821197 2.520876
1 0 0 1 -0.240623 -1.351156 -1.351156 2.461688
2 2 0 0 -104.193358 -863.206913 -863.206913 1622.220468
2 1 1 0 -0.149835 -38.157551 -38.157551 76.165268
2 1 0 1 -4.866412 -169.947803 -169.947803 335.029194
2 0 2 0 -102.272002 -932.725705 -932.725705 1763.179407
2 0 1 1 0.260708 57.631226 57.631226 -115.001744
2 0 0 2 -75.363728 -141.650510 -141.650510 207.937293
Line search:
step= 1.00 grad=-1.2D-04 hess= 3.2D-05 energy= -960.261218 mode=downhill
new step= 1.81 predicted energy= -960.261238
--------
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 C 6.0000 0.20620056 1.36804368 -0.04154725
2 C 6.0000 -0.99213299 0.69299411 -0.19202494
3 C 6.0000 -1.13240911 -0.79178025 -0.36896864
4 C 6.0000 0.05852890 -1.46703770 0.19672142
5 C 6.0000 1.23231608 -0.82773019 0.40022503
6 C 6.0000 1.34952571 0.56403321 0.23147334
7 C 6.0000 0.31936464 2.84646395 -0.26833045
8 H 1.0000 1.20960950 3.05310745 -0.85811770
9 H 1.0000 0.43389554 3.38600127 0.67171957
10 H 1.0000 -0.56275271 3.22882855 -0.77083811
11 H 1.0000 2.09201677 -1.38546814 0.73929540
12 N 7.0000 -2.22709794 1.37330219 -0.33409185
13 N 7.0000 -0.04957810 -2.85043716 0.53118604
14 N 7.0000 2.65113189 1.09892588 0.43678748
15 O 8.0000 -3.14361774 0.76216141 -0.90203982
16 O 8.0000 -2.38899052 2.50355815 0.12293736
17 O 8.0000 0.93632550 -3.44289712 0.96584309
18 O 8.0000 -1.14323748 -3.38641065 0.38408968
19 O 8.0000 2.79902238 2.31214996 0.59034843
20 O 8.0000 3.60181012 0.31535066 0.47628043
21 O 8.0000 -1.25478990 -1.14941704 -1.75013351
22 H 1.0000 -2.10641408 -0.78273486 -2.01304387
23 H 1.0000 -2.03103471 -1.13513102 0.14668566
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.5947916131
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9659650181 2.5379459941 2.2615654204
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.99454E-07
Largest S eigenvalue : 5.75883E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.99D-07 9.28D-07 1.02D-06 1.20D-06 3.04D-06 5.76D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 114618.2
Time prior to 1st pass: 114618.2
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685039
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2609186159 -2.23D+03 1.41D-04 2.03D-03114963.9
d= 0,ls=0.0,diis 2 -960.2612310294 -3.12D-04 2.17D-05 3.60D-05115326.2
d= 0,ls=0.0,diis 3 -960.2612329450 -1.92D-06 1.14D-05 4.93D-05115688.6
d= 0,ls=0.0,diis 4 -960.2612363855 -3.44D-06 4.97D-06 1.28D-05116049.9
d= 0,ls=0.0,diis 5 -960.2612375406 -1.16D-06 1.49D-06 9.62D-07116412.3
d= 0,ls=0.0,diis 6 -960.2612376356 -9.50D-08 6.96D-07 8.70D-08116774.6
Total DFT energy = -960.261237635588
One electron energy = -3859.483144096635
Coulomb energy = 1746.843394866693
Exchange-Corr. energy = -120.216280018736
Nuclear repulsion energy = 1272.594791613090
Numeric. integr. density = 125.999946008484
Total iterative time = 2156.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011735D+01
MO Center= 3.2D-01, 2.8D+00, -2.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565131 7 C s 176 0.454893 7 C s
Vector 18 Occ=2.000000D+00 E=-1.144457D+00
MO Center= -2.5D+00, 1.5D+00, -3.5D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.391117 12 N s 365 0.266315 16 O s
336 0.259445 15 O s 340 0.150656 15 O s
369 0.150517 16 O s
Vector 19 Occ=2.000000D+00 E=-1.141313D+00
MO Center= -9.2D-02, -3.1D+00, 5.9D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.392932 13 N s 423 -0.266838 18 O s
394 -0.258334 17 O s 427 -0.151228 18 O s
Vector 20 Occ=2.000000D+00 E=-1.138778D+00
MO Center= 2.9D+00, 1.2D+00, 4.8D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391298 14 N s 452 0.263812 19 O s
481 0.260836 20 O s 456 0.151298 19 O s
Vector 21 Occ=2.000000D+00 E=-9.646098D-01
MO Center= -2.3D+00, 1.1D+00, -4.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.331802 16 O s 336 -0.323063 15 O s
369 0.234268 16 O s 340 -0.228065 15 O s
510 -0.157414 21 O s 251 0.156975 12 N py
Vector 22 Occ=2.000000D+00 E=-9.601926D-01
MO Center= -2.2D-01, -2.9D+00, 5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.346928 17 O s 423 0.339815 18 O s
398 -0.249676 17 O s 427 0.243012 18 O s
279 -0.196066 13 N px
Vector 23 Occ=2.000000D+00 E=-9.560617D-01
MO Center= 3.0D+00, 1.2D+00, 5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.355806 19 O s 481 0.355087 20 O s
456 -0.256433 19 O s 485 0.252099 20 O s
309 -0.194250 14 N py
Vector 24 Occ=2.000000D+00 E=-9.422330D-01
MO Center= -1.4D+00, -8.3D-01, -1.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.466758 21 O s 514 -0.308309 21 O s
64 -0.160972 3 C s 506 0.158266 21 O s
Vector 25 Occ=2.000000D+00 E=-8.111463D-01
MO Center= 3.1D-01, 2.2D-01, 3.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.238282 6 C s 6 0.215968 1 C s
35 0.195401 2 C s 122 0.185336 5 C s
93 0.176661 4 C s
Vector 26 Occ=2.000000D+00 E=-7.507178D-01
MO Center= -3.4D-01, -3.6D-01, 8.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.261066 4 C s 35 0.209824 2 C s
122 -0.167917 5 C s 6 0.166318 1 C s
Vector 27 Occ=2.000000D+00 E=-7.377355D-01
MO Center= 4.7D-01, 2.3D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251936 6 C s 35 -0.176163 2 C s
93 -0.157583 4 C s
Vector 28 Occ=2.000000D+00 E=-6.698078D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.294832 7 C s 6 -0.220788 1 C s
Vector 29 Occ=2.000000D+00 E=-6.324464D-01
MO Center= 3.8D-01, -4.9D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.206887 13 N s 307 0.170509 14 N s
122 -0.165844 5 C s
Vector 30 Occ=2.000000D+00 E=-6.097857D-01
MO Center= -2.4D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318251 3 C s 122 0.266564 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747273D-01
MO Center= 1.1D-01, 9.1D-01, -7.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279171 7 C s 6 -0.218598 1 C s
278 -0.151226 13 N s
Vector 32 Occ=2.000000D+00 E=-4.997145D-01
MO Center= -5.3D-01, 1.1D+00, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.226973 12 N s 340 0.206567 15 O s
336 0.191345 15 O s 307 0.178170 14 N s
369 0.174033 16 O s 365 0.171084 16 O s
35 0.159173 2 C s 485 -0.151317 20 O s
Vector 33 Occ=2.000000D+00 E=-4.906241D-01
MO Center= 2.3D-01, -9.0D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.177545 13 N s 456 0.172493 19 O s
307 -0.170012 14 N s 93 -0.162162 4 C s
452 0.162105 19 O s
Vector 34 Occ=2.000000D+00 E=-4.671800D-01
MO Center= 2.0D-01, -1.6D+00, 3.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.191281 17 O s 427 0.190899 18 O s
394 0.181471 17 O s 188 0.180154 7 C s
423 0.179104 18 O s 278 -0.177424 13 N s
280 0.168316 13 N py 424 -0.150245 18 O px
Vector 35 Occ=2.000000D+00 E=-4.530591D-01
MO Center= -5.4D-01, 3.5D-01, -2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.209962 7 C s
Vector 36 Occ=2.000000D+00 E=-4.403423D-01
MO Center= 1.2D+00, 1.9D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.367308 7 C s 16 0.234023 1 C py
310 0.225306 14 N pz 101 0.152832 4 C s
14 0.150922 1 C s
Vector 37 Occ=2.000000D+00 E=-4.349107D-01
MO Center= -8.1D-01, -8.7D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.222268 13 N pz 252 0.193652 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.285513D-01
MO Center= 2.7D-01, 8.2D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.199820 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.246379D-01
MO Center= 4.6D-01, -2.6D-01, 2.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.153433 14 N px
Vector 40 Occ=2.000000D+00 E=-4.233482D-01
MO Center= -1.1D-01, 1.7D-01, -1.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.256045 7 C s 340 0.174648 15 O s
250 0.163621 12 N px
Vector 41 Occ=2.000000D+00 E=-4.135469D-01
MO Center= 6.7D-02, -6.5D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.169270 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.087261D-01
MO Center= -1.3D+00, -4.9D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.188718 3 C s 251 0.165307 12 N py
Vector 43 Occ=2.000000D+00 E=-4.062270D-01
MO Center= 9.2D-01, -7.6D-01, 3.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 -0.154669 18 O s
Vector 44 Occ=2.000000D+00 E=-3.836095D-01
MO Center= 6.3D-01, 4.9D-01, 8.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.142403 7 C py 6 -0.141817 1 C s
124 0.131501 5 C py 188 -0.129286 7 C s
Vector 45 Occ=2.000000D+00 E=-3.749927D-01
MO Center= -4.5D-01, -2.6D-02, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.145486 3 C py
Vector 46 Occ=2.000000D+00 E=-3.328223D-01
MO Center= 3.8D-01, 2.5D+00, -3.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.242588 7 C pz 215 -0.210607 9 H s
179 -0.166585 7 C pz 187 -0.157456 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.202540D-01
MO Center= -3.7D-02, 1.3D-01, -4.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.156278 21 O pz 123 -0.152481 5 C px
181 -0.150756 7 C px
Vector 48 Occ=2.000000D+00 E=-3.056894D-01
MO Center= 4.8D-02, 1.1D+00, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.205604 1 C py 182 0.169583 7 C py
188 -0.162672 7 C s
Vector 49 Occ=2.000000D+00 E=-2.936030D-01
MO Center= 1.3D-01, 1.4D+00, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178808 7 C px 225 0.175478 10 H s
Vector 50 Occ=2.000000D+00 E=-2.670885D-01
MO Center= -5.5D-01, -3.8D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.173994 21 O s 511 -0.161060 21 O px
Vector 51 Occ=2.000000D+00 E=-2.491507D-01
MO Center= 3.9D-01, 1.9D-02, -4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.184316 5 C pz 154 -0.181172 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.209888D-01
MO Center= -6.5D-01, 5.6D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.193651 16 O px 370 -0.178978 16 O px
337 -0.166781 15 O px 453 0.154308 19 O px
257 0.153036 12 N s
Vector 53 Occ=2.000000D+00 E=-2.126463D-01
MO Center= -1.8D+00, 5.4D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.240165 16 O pz 339 0.231204 15 O pz
372 -0.220857 16 O pz 343 0.215262 15 O pz
44 0.187030 2 C px 257 0.163655 12 N s
364 -0.161842 16 O pz 335 0.155298 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.100428D-01
MO Center= -6.6D-01, -1.1D+00, -1.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.195546 12 N s 188 0.195074 7 C s
396 0.192269 17 O py 400 0.173038 17 O py
Vector 55 Occ=2.000000D+00 E=-2.075698D-01
MO Center= -3.6D-01, -2.7D+00, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.274075 17 O pz 401 -0.249351 17 O pz
426 0.243316 18 O pz 430 0.221230 18 O pz
393 -0.184608 17 O pz 44 0.164309 2 C px
422 0.163170 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.064202D-01
MO Center= 2.3D+00, 6.4D-01, 4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.266707 14 N s 484 0.252044 20 O pz
488 0.230529 20 O pz 455 -0.192379 19 O pz
188 -0.191444 7 C s 459 -0.178332 19 O pz
160 -0.172730 6 C px 480 0.169828 20 O pz
453 0.153104 19 O px
Vector 57 Occ=2.000000D+00 E=-2.033019D-01
MO Center= 2.0D+00, 8.6D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.221670 19 O pz 459 0.203469 19 O pz
484 -0.190485 20 O pz 488 -0.174069 20 O pz
482 0.173558 20 O px 188 0.165586 7 C s
486 0.155821 20 O px
Vector 58 Occ=2.000000D+00 E=-1.938558D-01
MO Center= -1.9D+00, 9.5D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.299098 16 O px 370 -0.287264 16 O px
338 -0.210785 15 O py 362 -0.202687 16 O px
342 -0.190613 15 O py
Vector 59 Occ=2.000000D+00 E=-1.902249D-01
MO Center= -7.0D-01, -1.1D+00, -3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.211390 21 O py 516 0.202574 21 O py
Vector 60 Occ=2.000000D+00 E=-1.834384D-01
MO Center= -1.3D-01, -1.9D+00, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.198512 17 O py 400 -0.197256 17 O py
287 0.193518 13 N px 429 0.190605 18 O py
425 0.187748 18 O py 395 -0.176276 17 O px
431 0.165566 18 O s 132 0.161871 5 C py
399 -0.153215 17 O px 424 -0.152355 18 O px
Vector 61 Occ=2.000000D+00 E=-1.811030D-01
MO Center= 2.2D+00, 9.7D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.282659 19 O px 457 0.275946 19 O px
483 -0.247927 20 O py 487 -0.219891 20 O py
449 0.191697 19 O px 460 -0.188590 19 O s
317 0.186380 14 N py 479 -0.170229 20 O py
Vector 62 Occ=2.000000D+00 E=-1.742382D-01
MO Center= -3.7D-01, -1.1D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.180827 21 O py 512 -0.177280 21 O py
38 -0.174565 2 C pz 188 -0.172468 7 C s
9 -0.168475 1 C pz 96 0.157259 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.099715D-01
MO Center= 1.9D-01, 5.3D-02, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219804 6 C pz 158 -0.216188 6 C pz
38 0.194603 2 C pz 42 0.184802 2 C pz
96 0.169379 4 C pz 100 0.162570 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.786834D-02
MO Center= -8.1D-01, 8.7D-02, 3.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.216230 12 N pz 13 -0.216148 1 C pz
252 0.192383 12 N pz 9 -0.189618 1 C pz
227 0.185752 10 H s 129 0.170789 5 C pz
372 -0.163407 16 O pz 285 -0.161767 13 N pz
343 -0.157807 15 O pz 17 -0.154049 1 C pz
Vector 65 Occ=0.000000D+00 E= 3.124640D-02
MO Center= 1.2D+00, -1.0D-01, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.814781 7 C s 16 0.512389 1 C py
101 0.331381 4 C s 74 0.325281 3 C py
547 0.290979 23 H s 314 -0.280885 14 N pz
14 0.271683 1 C s 310 -0.245669 14 N pz
45 0.223220 2 C py 43 -0.219673 2 C s
Vector 66 Occ=0.000000D+00 E= 8.304425D-02
MO Center= -3.5D-02, -2.9D-02, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.704423 3 C pz 227 -0.657642 10 H s
537 -0.649816 22 H s 104 0.561364 4 C pz
44 -0.509891 2 C px 547 0.389107 23 H s
189 -0.357230 7 C px 188 0.346318 7 C s
257 -0.294726 12 N s 289 -0.294427 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.792835D-02
MO Center= 1.3D-01, 3.1D+00, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.372903 7 C s 101 3.784001 4 C s
45 3.372593 2 C py 14 3.356258 1 C s
16 3.276187 1 C py 43 -2.951647 2 C s
74 2.788051 3 C py 44 2.569220 2 C px
207 1.878286 8 H s 217 1.861895 9 H s
Vector 68 Occ=0.000000D+00 E= 1.120205D-01
MO Center= -1.6D+00, 1.0D-01, -3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.842840 7 C s 101 -6.048353 4 C s
14 -5.696555 1 C s 72 -4.906052 3 C s
16 -4.093407 1 C py 547 4.041260 23 H s
73 3.705025 3 C px 102 3.000389 4 C px
45 -2.772974 2 C py 190 -2.684063 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192716D-01
MO Center= -7.3D-03, 1.2D+00, 7.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.295976 7 C s 217 -3.601284 9 H s
227 3.024871 10 H s 237 -2.805112 11 H s
191 2.178065 7 C pz 101 -2.127783 4 C s
75 2.022821 3 C pz 131 1.936071 5 C px
74 -1.834810 3 C py 16 -1.809076 1 C py
Vector 70 Occ=0.000000D+00 E= 1.251351D-01
MO Center= 1.6D+00, 3.0D-01, 3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.517191 11 H s 188 3.983716 7 C s
131 -3.829594 5 C px 132 2.938049 5 C py
207 2.828389 8 H s 217 -2.672819 9 H s
286 -2.356665 13 N s 547 -2.313016 23 H s
103 -2.236568 4 C py 133 -1.738285 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.367590D-01
MO Center= -1.6D+00, 5.3D-01, -4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.271124 10 H s 547 4.007162 23 H s
75 -3.594183 3 C pz 16 2.803966 1 C py
217 -2.760154 9 H s 74 2.521732 3 C py
537 -2.453316 22 H s 188 -2.328715 7 C s
104 2.016106 4 C pz 189 1.611870 7 C px
Vector 72 Occ=0.000000D+00 E= 1.404278D-01
MO Center= 2.6D-01, 1.6D+00, -8.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.523247 10 H s 237 -4.366656 11 H s
207 4.327185 8 H s 547 3.724686 23 H s
189 -3.242323 7 C px 131 3.000189 5 C px
73 2.977802 3 C px 132 -2.493118 5 C py
188 2.434163 7 C s 16 -2.394924 1 C py
Vector 73 Occ=0.000000D+00 E= 1.457418D-01
MO Center= -2.5D-01, 5.7D-01, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.527403 9 H s 227 2.434652 10 H s
191 2.312170 7 C pz 207 2.180303 8 H s
188 1.916343 7 C s 44 -1.716951 2 C px
17 -1.656011 1 C pz 75 -1.632154 3 C pz
257 -1.571981 12 N s 537 -1.371804 22 H s
Vector 74 Occ=0.000000D+00 E= 1.521048D-01
MO Center= 3.2D-02, 1.3D+00, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.418123 7 C s 257 7.515500 12 N s
44 7.347776 2 C px 16 5.580252 1 C py
315 5.443190 14 N s 43 -5.309459 2 C s
14 4.322345 1 C s 190 4.181885 7 C py
101 4.113768 4 C s 45 3.465508 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668935D-01
MO Center= 2.9D-01, -1.7D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.241130 13 N s 103 9.138616 4 C py
161 3.883395 6 C py 45 3.528908 2 C py
160 2.633931 6 C px 237 2.567197 11 H s
132 -2.292837 5 C py 131 -2.246896 5 C px
72 -2.220228 3 C s 97 -2.159364 4 C s
Vector 76 Occ=0.000000D+00 E= 1.784190D-01
MO Center= 8.3D-01, 3.6D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.485401 7 C s 16 7.657496 1 C py
101 7.346507 4 C s 14 6.559101 1 C s
44 6.134218 2 C px 315 -5.801072 14 N s
160 5.291817 6 C px 72 4.351490 3 C s
190 4.031550 7 C py 74 3.731338 3 C py
Vector 77 Occ=0.000000D+00 E= 1.815992D-01
MO Center= -4.2D-03, 1.2D-01, -1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.520075 7 C s 16 -11.665103 1 C py
160 10.257600 6 C px 45 -9.490598 2 C py
14 -9.361256 1 C s 257 9.187013 12 N s
101 -9.148798 4 C s 15 -8.112282 1 C px
44 7.499162 2 C px 102 6.710887 4 C px
Vector 78 Occ=0.000000D+00 E= 1.868885D-01
MO Center= -8.9D-02, 9.3D-01, 6.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.615738 7 C s 16 -7.947972 1 C py
101 -7.225455 4 C s 44 -7.101048 2 C px
14 -6.678098 1 C s 45 -4.584303 2 C py
190 -4.247530 7 C py 160 -4.179578 6 C px
315 3.759189 14 N s 72 -3.573475 3 C s
Vector 79 Occ=0.000000D+00 E= 1.935786D-01
MO Center= 2.0D-01, 3.7D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.938222 7 C s 14 -11.954325 1 C s
101 -11.371741 4 C s 16 -10.315310 1 C py
45 -7.849829 2 C py 190 -7.643635 7 C py
286 7.247024 13 N s 72 -6.631907 3 C s
17 6.423705 1 C pz 46 -6.396493 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.980842D-01
MO Center= 6.5D-02, 9.0D-01, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.638737 4 C py 460 -3.169284 19 O s
315 3.110771 14 N s 547 -2.822422 23 H s
191 2.704479 7 C pz 237 -2.465249 11 H s
227 2.245870 10 H s 373 -2.147426 16 O s
286 -2.057124 13 N s 16 -2.046788 1 C py
Vector 81 Occ=0.000000D+00 E= 2.081592D-01
MO Center= -7.0D-01, 1.1D+00, -7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.083169 3 C px 14 -5.872506 1 C s
101 -5.772988 4 C s 188 5.611379 7 C s
72 -5.580490 3 C s 207 5.040929 8 H s
547 4.069359 23 H s 46 3.914912 2 C pz
190 -3.803118 7 C py 130 -3.771044 5 C s
Vector 82 Occ=0.000000D+00 E= 2.155543D-01
MO Center= -1.3D+00, -1.1D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -7.848941 3 C px 547 -7.651920 23 H s
286 4.269891 13 N s 207 3.576405 8 H s
257 3.446765 12 N s 189 -3.276486 7 C px
15 2.945216 1 C px 74 -2.574695 3 C py
103 2.450172 4 C py 72 2.346380 3 C s
Vector 83 Occ=0.000000D+00 E= 2.173626D-01
MO Center= 1.2D-01, 1.5D+00, 1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.642005 7 C s 101 11.584361 4 C s
16 10.559074 1 C py 74 10.280805 3 C py
14 10.169631 1 C s 72 6.841245 3 C s
43 -6.445677 2 C s 44 5.519461 2 C px
217 5.237972 9 H s 45 4.483577 2 C py
Vector 84 Occ=0.000000D+00 E= 2.206159D-01
MO Center= -4.6D-01, -2.1D-01, -2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.093620 7 C s 102 -8.589909 4 C px
160 -8.365007 6 C px 257 -7.988003 12 N s
315 7.694087 14 N s 14 7.151276 1 C s
101 6.850794 4 C s 45 6.733931 2 C py
72 6.236012 3 C s 131 5.177074 5 C px
Vector 85 Occ=0.000000D+00 E= 2.232030D-01
MO Center= 4.3D-01, 1.0D+00, -9.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.839845 7 C s 44 9.127413 2 C px
257 8.462446 12 N s 315 -5.735724 14 N s
344 -5.446482 15 O s 227 4.500111 10 H s
160 4.455651 6 C px 489 4.165573 20 O s
15 -3.523225 1 C px 74 3.518045 3 C py
Vector 86 Occ=0.000000D+00 E= 2.310564D-01
MO Center= 1.5D+00, -7.2D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -7.190439 5 C px 237 7.133660 11 H s
103 -5.590202 4 C py 132 5.288359 5 C py
73 -4.745125 3 C px 133 -4.411211 5 C pz
286 -4.030613 13 N s 162 2.406874 6 C pz
130 -2.282336 5 C s 547 -2.202090 23 H s
Vector 87 Occ=0.000000D+00 E= 2.361517D-01
MO Center= 3.8D-01, 1.1D+00, 1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.899853 7 C s 101 -11.110860 4 C s
14 -10.939867 1 C s 16 -10.460381 1 C py
227 8.619145 10 H s 74 -8.185938 3 C py
190 -7.885834 7 C py 72 -7.706040 3 C s
15 -7.368944 1 C px 315 6.322488 14 N s
Vector 88 Occ=0.000000D+00 E= 2.403814D-01
MO Center= 6.8D-01, 2.3D-01, -1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.480434 7 C s 237 -6.251989 11 H s
131 5.685663 5 C px 14 5.293586 1 C s
489 -4.876913 20 O s 191 -3.907822 7 C pz
315 3.700265 14 N s 286 3.653825 13 N s
373 3.632731 16 O s 101 3.572884 4 C s
Vector 89 Occ=0.000000D+00 E= 2.445101D-01
MO Center= -6.3D-01, -7.5D-01, -5.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.958701 7 C s 257 7.256878 12 N s
344 -6.858884 15 O s 45 6.307768 2 C py
101 5.858955 4 C s 14 5.326395 1 C s
431 -5.150287 18 O s 16 5.008416 1 C py
44 4.736415 2 C px 75 -4.566851 3 C pz
Vector 90 Occ=0.000000D+00 E= 2.475391D-01
MO Center= -4.6D-01, -2.7D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -11.886086 3 C pz 188 -10.988370 7 C s
16 10.207735 1 C py 74 9.124604 3 C py
315 6.443007 14 N s 101 6.077807 4 C s
547 5.786251 23 H s 46 5.399105 2 C pz
104 5.321254 4 C pz 286 5.009166 13 N s
Vector 91 Occ=0.000000D+00 E= 2.517755D-01
MO Center= 1.1D-01, -1.7D-01, 1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.053407 7 C s 45 -16.871876 2 C py
286 -14.570727 13 N s 103 -11.535341 4 C py
101 -11.132718 4 C s 14 -10.554387 1 C s
257 9.794697 12 N s 315 8.121150 14 N s
190 -8.077566 7 C py 16 -6.206022 1 C py
Vector 92 Occ=0.000000D+00 E= 2.573651D-01
MO Center= -1.2D-01, 9.6D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 7.329119 8 H s 257 -6.261915 12 N s
188 5.673523 7 C s 46 -5.224451 2 C pz
189 -4.863228 7 C px 16 -4.768895 1 C py
191 4.428334 7 C pz 75 4.428283 3 C pz
160 -4.180441 6 C px 315 4.148774 14 N s
Vector 93 Occ=0.000000D+00 E= 2.598482D-01
MO Center= 4.4D-01, 8.9D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.222768 7 C s 16 -17.836450 1 C py
101 -9.813273 4 C s 74 -9.239347 3 C py
14 -8.429945 1 C s 43 7.443326 2 C s
132 -7.348371 5 C py 227 -7.335847 10 H s
161 7.213580 6 C py 72 -5.814016 3 C s
Vector 94 Occ=0.000000D+00 E= 2.671379D-01
MO Center= 1.8D-01, 3.0D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.095568 14 N s 373 -7.238944 16 O s
259 6.387226 12 N py 286 -4.857031 13 N s
344 4.857022 15 O s 162 4.070925 6 C pz
133 -4.040799 5 C pz 74 3.988727 3 C py
103 -3.953897 4 C py 260 3.887003 12 N pz
Vector 95 Occ=0.000000D+00 E= 2.744138D-01
MO Center= 4.9D-01, 1.0D+00, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.617777 7 C s 315 -9.014311 14 N s
74 -7.238126 3 C py 16 -6.460713 1 C py
73 6.000900 3 C px 43 5.353988 2 C s
101 -5.330978 4 C s 287 5.071440 13 N px
431 4.672257 18 O s 160 4.618678 6 C px
Vector 96 Occ=0.000000D+00 E= 2.780260D-01
MO Center= 4.3D-01, 5.4D-01, 9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.391247 7 C s 45 -7.328723 2 C py
131 6.217476 5 C px 489 -6.095236 20 O s
402 -5.807260 17 O s 287 5.585235 13 N px
317 -5.575102 14 N py 237 -5.205131 11 H s
44 -5.035924 2 C px 16 -5.002537 1 C py
Vector 97 Occ=0.000000D+00 E= 2.815015D-01
MO Center= 1.3D-01, 3.1D-02, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.505268 7 C s 315 13.886500 14 N s
257 10.846816 12 N s 160 -10.270332 6 C px
45 8.035734 2 C py 14 6.722481 1 C s
287 6.501395 13 N px 489 -6.382100 20 O s
43 -6.183799 2 C s 402 -6.004626 17 O s
Vector 98 Occ=0.000000D+00 E= 2.901725D-01
MO Center= 3.9D-01, 6.2D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -14.581516 1 C py 315 -12.639518 14 N s
188 12.480894 7 C s 161 11.562038 6 C py
257 -9.812574 12 N s 43 9.131428 2 C s
460 8.865106 19 O s 317 -7.953760 14 N py
74 -7.541264 3 C py 160 6.841835 6 C px
Vector 99 Occ=0.000000D+00 E= 2.921608D-01
MO Center= -4.8D-03, 4.6D-01, 5.7D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.152109 7 C s 257 9.102222 12 N s
15 8.958263 1 C px 161 7.550438 6 C py
102 -7.507414 4 C px 14 6.975386 1 C s
101 5.437467 4 C s 344 -5.353152 15 O s
160 -5.340865 6 C px 103 5.139009 4 C py
Vector 100 Occ=0.000000D+00 E= 2.991651D-01
MO Center= 1.7D-01, 1.1D+00, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.684322 7 C s 16 17.677291 1 C py
315 11.965690 14 N s 74 11.717178 3 C py
43 -9.976606 2 C s 44 9.517940 2 C px
257 9.508179 12 N s 101 9.295624 4 C s
17 8.642235 1 C pz 161 -8.411505 6 C py
Vector 101 Occ=0.000000D+00 E= 2.998909D-01
MO Center= 6.3D-02, 2.0D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.242241 7 C s 45 -7.111404 2 C py
17 -5.753043 1 C pz 286 5.695585 13 N s
14 -5.250079 1 C s 46 4.768214 2 C pz
190 -3.984311 7 C py 101 -3.680896 4 C s
191 3.607168 7 C pz 227 3.353686 10 H s
Vector 102 Occ=0.000000D+00 E= 3.029718D-01
MO Center= -5.6D-02, -2.5D-01, -9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.615440 7 C s 286 -18.846934 13 N s
103 -14.442193 4 C py 14 11.616085 1 C s
44 9.890829 2 C px 16 9.697752 1 C py
101 9.187790 4 C s 17 -8.966254 1 C pz
257 8.340357 12 N s 132 8.081580 5 C py
Vector 103 Occ=0.000000D+00 E= 3.108124D-01
MO Center= 5.8D-01, -6.0D-02, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.111924 7 C s 44 14.871810 2 C px
16 14.172356 1 C py 14 14.153903 1 C s
101 13.828766 4 C s 315 -12.989210 14 N s
160 12.672334 6 C px 72 10.048041 3 C s
45 9.558919 2 C py 489 8.671780 20 O s
Vector 104 Occ=0.000000D+00 E= 3.148753D-01
MO Center= -2.0D-01, 3.9D-01, 3.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.525283 7 C s 44 -15.977413 2 C px
74 -15.239032 3 C py 101 -14.163749 4 C s
14 -13.345458 1 C s 16 -12.671343 1 C py
257 -11.623016 12 N s 286 10.316153 13 N s
73 9.477936 3 C px 72 -9.239302 3 C s
Vector 105 Occ=0.000000D+00 E= 3.170128D-01
MO Center= 2.6D-01, 2.5D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 19.647302 6 C px 315 -18.733004 14 N s
257 15.854512 12 N s 188 14.617342 7 C s
286 13.515028 13 N s 44 13.245128 2 C px
15 -9.929721 1 C px 45 -9.692450 2 C py
103 9.356150 4 C py 14 -8.860100 1 C s
Vector 106 Occ=0.000000D+00 E= 3.261783D-01
MO Center= -2.7D-01, 1.7D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.003617 7 C s 45 16.146578 2 C py
103 11.714527 4 C py 101 11.098455 4 C s
16 10.587630 1 C py 14 10.184616 1 C s
286 8.705918 13 N s 257 -7.972242 12 N s
190 7.224698 7 C py 161 6.891569 6 C py
Vector 107 Occ=0.000000D+00 E= 3.276146D-01
MO Center= -3.4D-01, 2.5D-02, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.474118 7 C s 103 -13.845842 4 C py
45 -13.646943 2 C py 257 12.186564 12 N s
101 -10.561667 4 C s 15 -9.383403 1 C px
161 -8.912158 6 C py 286 -8.714077 13 N s
317 8.119862 14 N py 14 -8.100677 1 C s
Vector 108 Occ=0.000000D+00 E= 3.324586D-01
MO Center= -5.0D-02, -2.0D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.093612 12 N s 160 -8.390490 6 C px
44 -8.191037 2 C px 315 7.098741 14 N s
188 -6.839218 7 C s 132 6.323767 5 C py
287 6.287365 13 N px 45 5.315640 2 C py
402 -4.770203 17 O s 344 4.769988 15 O s
Vector 109 Occ=0.000000D+00 E= 3.396044D-01
MO Center= -3.6D-01, -5.9D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.174867 7 C s 257 10.386832 12 N s
315 8.867625 14 N s 16 -8.860578 1 C py
101 -8.049206 4 C s 103 -7.504662 4 C py
14 -6.327083 1 C s 72 -6.255590 3 C s
286 -6.021259 13 N s 160 -5.561060 6 C px
Vector 110 Occ=0.000000D+00 E= 3.417775D-01
MO Center= -1.9D-01, 2.3D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.640023 7 C s 315 7.696898 14 N s
257 6.908165 12 N s 16 5.352550 1 C py
43 -5.288283 2 C s 160 -3.676268 6 C px
161 -3.506558 6 C py 44 3.415390 2 C px
460 -3.092878 19 O s 101 2.760806 4 C s
Vector 111 Occ=0.000000D+00 E= 3.468872D-01
MO Center= 6.2D-01, -3.0D-01, -8.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.297594 7 C s 16 -15.563919 1 C py
286 -14.409068 13 N s 101 -11.152574 4 C s
45 -11.120561 2 C py 103 -10.041464 4 C py
14 -9.439400 1 C s 44 -7.813828 2 C px
43 7.340282 2 C s 190 -7.180087 7 C py
Vector 112 Occ=0.000000D+00 E= 3.521775D-01
MO Center= -2.1D-01, -2.5D-01, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.911038 7 C s 45 12.268142 2 C py
15 11.884162 1 C px 44 -11.836046 2 C px
257 -9.972895 12 N s 160 -8.385824 6 C px
103 7.106515 4 C py 14 6.698470 1 C s
101 6.291148 4 C s 190 6.033404 7 C py
Vector 113 Occ=0.000000D+00 E= 3.579519D-01
MO Center= 3.1D-01, 2.4D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.978668 7 C s 44 8.004283 2 C px
286 7.647368 13 N s 15 -5.497810 1 C px
160 5.412282 6 C px 17 -5.136056 1 C pz
101 4.932522 4 C s 162 4.581573 6 C pz
16 4.161092 1 C py 103 4.138804 4 C py
Vector 114 Occ=0.000000D+00 E= 3.660471D-01
MO Center= 4.2D-01, 2.2D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.009127 1 C py 188 -7.467291 7 C s
162 5.741172 6 C pz 73 5.186069 3 C px
17 -5.158630 1 C pz 286 -4.320315 13 N s
102 -4.251799 4 C px 101 3.835507 4 C s
287 3.790859 13 N px 431 3.547686 18 O s
Vector 115 Occ=0.000000D+00 E= 3.675462D-01
MO Center= -5.0D-02, -2.2D-01, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.101904 7 C s 16 -15.897944 1 C py
101 -12.597919 4 C s 14 -10.794815 1 C s
74 -9.246375 3 C py 72 -8.545627 3 C s
15 -7.596921 1 C px 43 6.849828 2 C s
190 -5.862565 7 C py 102 5.448202 4 C px
Vector 116 Occ=0.000000D+00 E= 3.740026D-01
MO Center= -5.9D-01, 1.2D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.732347 2 C px 257 5.715108 12 N s
286 5.598214 13 N s 131 4.827596 5 C px
15 -4.324595 1 C px 317 4.301130 14 N py
489 4.253547 20 O s 258 -3.966779 12 N px
315 -3.769394 14 N s 547 3.669749 23 H s
Vector 117 Occ=0.000000D+00 E= 3.789294D-01
MO Center= 7.4D-01, -1.6D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.800318 7 C s 315 -9.623154 14 N s
45 7.233801 2 C py 14 5.965948 1 C s
75 5.165657 3 C pz 17 -4.945991 1 C pz
161 4.322862 6 C py 101 3.833023 4 C s
104 -3.806888 4 C pz 15 3.584778 1 C px
Vector 118 Occ=0.000000D+00 E= 3.801968D-01
MO Center= -5.3D-02, -2.8D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 46.363598 7 C s 16 -22.306974 1 C py
101 -21.884824 4 C s 14 -20.108657 1 C s
72 -14.373469 3 C s 45 -12.441388 2 C py
74 -11.226867 3 C py 190 -10.444595 7 C py
130 -8.366243 5 C s 102 8.141856 4 C px
Vector 119 Occ=0.000000D+00 E= 3.878552D-01
MO Center= -9.8D-02, -2.3D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.641010 7 C s 132 -8.524003 5 C py
74 7.938149 3 C py 16 7.569438 1 C py
315 7.093253 14 N s 46 6.897434 2 C pz
287 -6.291969 13 N px 103 6.249013 4 C py
101 5.781029 4 C s 286 5.287130 13 N s
Vector 120 Occ=0.000000D+00 E= 3.953295D-01
MO Center= -4.8D-01, -2.3D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.645179 4 C py 160 -11.119981 6 C px
132 10.609573 5 C py 161 -10.357506 6 C py
188 -9.475204 7 C s 15 9.010900 1 C px
74 8.937846 3 C py 16 8.370213 1 C py
257 -8.078545 12 N s 73 -7.233597 3 C px
Vector 121 Occ=0.000000D+00 E= 4.007318D-01
MO Center= -4.0D-01, -3.3D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.550023 7 C s 15 12.471577 1 C px
16 10.358369 1 C py 257 8.788991 12 N s
160 -8.182086 6 C px 72 7.172657 3 C s
102 -6.615273 4 C px 101 6.451765 4 C s
287 5.884386 13 N px 14 5.716170 1 C s
Vector 122 Occ=0.000000D+00 E= 4.087190D-01
MO Center= 5.0D-01, 2.3D-01, -9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.466555 7 C s 315 9.760852 14 N s
45 -9.614262 2 C py 259 7.717803 12 N py
14 -6.374328 1 C s 161 -5.992983 6 C py
101 -5.379638 4 C s 373 -5.019536 16 O s
74 4.824264 3 C py 75 -4.769403 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.118896D-01
MO Center= -5.4D-01, -1.2D-01, 6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 7.996973 14 N py 46 -6.103765 2 C pz
260 5.733716 12 N pz 259 5.466056 12 N py
287 5.440799 13 N px 132 5.094175 5 C py
45 -5.024769 2 C py 161 -4.878569 6 C py
489 4.821596 20 O s 373 -4.788640 16 O s
Vector 124 Occ=0.000000D+00 E= 4.152312D-01
MO Center= 3.0D-01, -1.2D-01, 8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.764122 7 C s 45 12.264103 2 C py
14 9.976523 1 C s 103 9.868972 4 C py
132 -8.766391 5 C py 101 8.708497 4 C s
72 7.078940 3 C s 257 -7.074489 12 N s
75 5.935563 3 C pz 161 5.850894 6 C py
Vector 125 Occ=0.000000D+00 E= 4.182966D-01
MO Center= 5.6D-01, 9.1D-02, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.260059 7 C s 15 13.091270 1 C px
16 9.679456 1 C py 257 9.477620 12 N s
160 -8.017379 6 C px 131 7.749137 5 C px
14 7.585249 1 C s 101 6.636956 4 C s
43 -5.993997 2 C s 45 5.879545 2 C py
Vector 126 Occ=0.000000D+00 E= 4.220336D-01
MO Center= 5.6D-02, 4.1D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.409717 1 C py 287 -8.564118 13 N px
102 7.755669 4 C px 188 7.676667 7 C s
14 -6.445728 1 C s 72 -5.999031 3 C s
74 -5.973619 3 C py 431 -5.877042 18 O s
131 -5.541831 5 C px 402 4.788742 17 O s
Vector 127 Occ=0.000000D+00 E= 4.286040D-01
MO Center= -3.8D-01, 6.6D-02, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.220216 7 C s 257 8.048484 12 N s
160 -7.774634 6 C px 259 -6.658961 12 N py
101 -6.518998 4 C s 72 -6.518368 3 C s
286 6.451473 13 N s 104 5.937515 4 C pz
132 5.747879 5 C py 15 5.045001 1 C px
Vector 128 Occ=0.000000D+00 E= 4.314026D-01
MO Center= -4.7D-01, -6.2D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.237186 1 C px 287 -7.229578 13 N px
44 -4.904519 2 C px 431 -4.489335 18 O s
316 4.441969 14 N px 132 -4.370847 5 C py
317 -4.363375 14 N py 16 -4.361420 1 C py
188 4.053329 7 C s 102 3.998636 4 C px
Vector 129 Occ=0.000000D+00 E= 4.343015D-01
MO Center= -2.9D-01, -5.0D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.957925 7 C s 45 -6.840948 2 C py
104 -6.537415 4 C pz 289 5.083182 13 N pz
16 4.789386 1 C py 103 -4.187706 4 C py
46 3.716274 2 C pz 184 3.664802 7 C s
286 3.662342 13 N s 315 -3.501063 14 N s
Vector 130 Occ=0.000000D+00 E= 4.407853D-01
MO Center= 6.5D-01, 5.4D-01, -7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 38.257053 7 C s 16 -24.191464 1 C py
101 -16.144969 4 C s 14 -11.928901 1 C s
43 11.628618 2 C s 45 -8.991865 2 C py
74 -8.934290 3 C py 162 -7.877792 6 C pz
72 -7.666055 3 C s 190 -6.282687 7 C py
Vector 131 Occ=0.000000D+00 E= 4.462039D-01
MO Center= 1.3D-01, 5.4D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.952215 1 C py 101 10.333265 4 C s
131 -9.226894 5 C px 257 8.065526 12 N s
188 -7.355443 7 C s 43 -6.939470 2 C s
161 -6.467949 6 C py 17 -6.245999 1 C pz
72 5.377478 3 C s 216 -5.316871 9 H s
Vector 132 Occ=0.000000D+00 E= 4.475467D-01
MO Center= 4.1D-02, -6.4D-01, 5.5D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -11.328627 5 C px 160 10.489634 6 C px
44 10.406637 2 C px 287 -9.802757 13 N px
102 9.326482 4 C px 161 8.662691 6 C py
74 8.289801 3 C py 188 -7.036916 7 C s
257 6.937218 12 N s 317 -6.789822 14 N py
Vector 133 Occ=0.000000D+00 E= 4.518678D-01
MO Center= -3.2D-01, -6.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.987269 6 C px 74 6.186509 3 C py
286 -6.003859 13 N s 45 -5.953443 2 C py
316 -5.774256 14 N px 16 5.516796 1 C py
17 5.415573 1 C pz 39 -4.817721 2 C s
73 4.566563 3 C px 162 -4.539954 6 C pz
Vector 134 Occ=0.000000D+00 E= 4.541022D-01
MO Center= -1.7D-01, 9.2D-01, 8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.538524 7 C s 16 -16.127648 1 C py
101 -15.029630 4 C s 14 -14.613847 1 C s
44 -12.149086 2 C px 45 -10.073959 2 C py
74 -8.962274 3 C py 73 8.475422 3 C px
43 8.429755 2 C s 46 -8.050995 2 C pz
Vector 135 Occ=0.000000D+00 E= 4.572677D-01
MO Center= 3.3D-01, 1.2D+00, -4.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.391116 7 C s 15 -12.596493 1 C px
16 -11.720421 1 C py 317 10.242297 14 N py
101 -9.383348 4 C s 14 -8.425877 1 C s
460 -7.477075 19 O s 489 7.297403 20 O s
103 -6.833742 4 C py 72 -6.748244 3 C s
Vector 136 Occ=0.000000D+00 E= 4.608391D-01
MO Center= 3.1D-02, -5.4D-01, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.551909 1 C px 44 10.950201 2 C px
160 10.029450 6 C px 316 -6.816205 14 N px
45 -5.844002 2 C py 73 -5.202292 3 C px
75 -5.042314 3 C pz 258 -4.928859 12 N px
104 4.723513 4 C pz 162 4.511472 6 C pz
Vector 137 Occ=0.000000D+00 E= 4.696831D-01
MO Center= -2.1D-01, 9.1D-01, -6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 16.738003 2 C py 103 12.000737 4 C py
74 -11.077513 3 C py 46 -10.667364 2 C pz
161 10.132035 6 C py 17 9.235706 1 C pz
132 -8.596465 5 C py 257 -7.995215 12 N s
188 -7.602579 7 C s 227 -7.324103 10 H s
Vector 138 Occ=0.000000D+00 E= 4.708892D-01
MO Center= 2.4D-01, 1.7D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.166238 7 C s 16 -13.567413 1 C py
101 -10.937277 4 C s 45 -8.555226 2 C py
14 -8.334079 1 C s 317 5.455969 14 N py
72 -5.345902 3 C s 131 5.335665 5 C px
43 5.148717 2 C s 97 5.134074 4 C s
Vector 139 Occ=0.000000D+00 E= 4.775900D-01
MO Center= -3.5D-03, -5.0D-01, -7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.178857 7 C s 16 8.196114 1 C py
132 7.899309 5 C py 257 7.104415 12 N s
316 6.862485 14 N px 74 6.260316 3 C py
402 -6.215506 17 O s 161 -5.673468 6 C py
44 5.664419 2 C px 287 5.445461 13 N px
Vector 140 Occ=0.000000D+00 E= 4.802303D-01
MO Center= 4.0D-01, -6.6D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 15.504280 4 C py 132 -14.931829 5 C py
161 12.811824 6 C py 317 -10.922731 14 N py
74 -9.652956 3 C py 288 -7.464632 13 N py
45 7.009256 2 C py 489 -6.861024 20 O s
188 -6.517075 7 C s 315 5.865779 14 N s
Vector 141 Occ=0.000000D+00 E= 4.883671D-01
MO Center= -3.4D-01, 3.1D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.845734 14 N py 161 8.749277 6 C py
257 8.310904 12 N s 15 7.614873 1 C px
45 -6.940982 2 C py 259 6.793080 12 N py
132 -6.249156 5 C py 373 -5.531310 16 O s
17 4.934354 1 C pz 460 4.800642 19 O s
Vector 142 Occ=0.000000D+00 E= 4.924754D-01
MO Center= 8.3D-02, -1.0D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.861946 4 C py 288 -10.237873 13 N py
74 -10.098847 3 C py 431 -8.666889 18 O s
132 -8.567501 5 C py 188 7.851218 7 C s
131 -7.587814 5 C px 97 6.711226 4 C s
287 -6.097400 13 N px 44 -5.899198 2 C px
Vector 143 Occ=0.000000D+00 E= 4.963893D-01
MO Center= -9.5D-01, 8.1D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.782225 7 C s 15 -10.808110 1 C px
160 7.918159 6 C px 286 -6.264638 13 N s
402 5.917725 17 O s 10 -5.576365 1 C s
191 5.343154 7 C pz 101 -5.250215 4 C s
14 -5.145933 1 C s 316 -4.900251 14 N px
Vector 144 Occ=0.000000D+00 E= 5.023062D-01
MO Center= -9.9D-02, -9.7D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -15.142965 2 C px 287 12.647073 13 N px
74 -11.760728 3 C py 15 10.799504 1 C px
102 -10.471697 4 C px 73 8.523313 3 C px
402 -7.954037 17 O s 160 -7.422588 6 C px
315 -7.031016 14 N s 103 6.541983 4 C py
center of mass
--------------
x = 0.05634168 y = -0.02802832 z = 0.03457015
moments of inertia (a.u.)
------------------
3796.979307098818 -136.708009921233 -658.567698581008
-136.708009921233 3582.952851929269 217.025680805823
-658.567698581008 217.025680805823 6599.453169323610
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.413399 -3.189682 -3.189682 5.965965
1 0 1 0 0.877324 -0.830311 -0.830311 2.537946
1 0 0 1 -0.232055 -1.246810 -1.246810 2.261565
2 2 0 0 -104.185281 -863.818326 -863.818326 1623.451371
2 1 1 0 -0.107165 -38.038613 -38.038613 75.970060
2 1 0 1 -4.962584 -171.860874 -171.860874 338.759164
2 0 2 0 -102.353020 -934.077600 -934.077600 1765.802181
2 0 1 1 0.229876 56.602802 56.602802 -112.975728
2 0 0 2 -75.351705 -141.003168 -141.003168 206.654631
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.389663 2.585228 -0.078513 -0.000554 -0.000063 -0.000914
2 C -1.874859 1.309569 -0.362875 -0.000198 -0.000054 -0.000750
3 C -2.139943 -1.496248 -0.697250 -0.000632 0.000338 0.001021
4 C 0.110604 -2.772299 0.371750 -0.000484 -0.000376 -0.001285
5 C 2.328740 -1.564183 0.756316 0.000096 0.000136 -0.000317
6 C 2.550234 1.065868 0.437421 0.000627 -0.000202 0.001375
7 C 0.603512 5.379037 -0.507071 0.000839 0.000197 0.001305
8 H 2.285831 5.769536 -1.621607 -0.000371 -0.000150 -0.000664
9 H 0.819944 6.398615 1.269366 -0.000180 0.000063 -0.000123
10 H -1.063448 6.101601 -1.456673 -0.000247 -0.000061 -0.000176
11 H 3.953338 -2.618155 1.397066 0.000180 -0.000150 -0.000313
12 N -4.208605 2.595165 -0.631342 -0.001184 -0.001676 -0.000478
13 N -0.093689 -5.386545 1.003796 -0.000741 0.000232 -0.000371
14 N 5.009913 2.076669 0.825409 0.000166 0.000571 -0.000180
15 O -5.940576 1.440276 -1.704608 0.001556 0.001333 0.000358
16 O -4.514537 4.731039 0.232318 -0.000483 0.000525 0.000219
17 O 1.769399 -6.506132 1.825179 0.000765 -0.000534 0.001042
18 O -2.160406 -6.399388 0.725824 0.000205 0.000089 -0.000173
19 O 5.289385 4.369330 1.115597 -0.000049 -0.000156 -0.000090
20 O 6.806434 0.595926 0.900040 0.000159 -0.000196 0.000105
21 O -2.371209 -2.172083 -3.307273 0.000859 -0.000522 0.001228
22 H -3.980545 -1.479154 -3.804101 -0.000753 0.000561 -0.000127
23 H -3.838099 -2.145087 0.277196 0.000422 0.000093 -0.000694
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1103.96 |
----------------------------------------
| WALL | 0.29 | 1104.34 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -960.26123764 -1.0D-04 0.00197 0.00032 0.02304 0.07908 118919.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38360 0.00008
2 Stretch 1 6 1.42414 0.00070
3 Stretch 1 7 1.49999 0.00000
4 Stretch 2 3 1.50185 -0.00006
5 Stretch 2 12 1.41709 0.00018
6 Stretch 3 4 1.48132 0.00012
7 Stretch 3 21 1.43196 -0.00108
8 Stretch 3 23 1.09147 -0.00071
9 Stretch 4 5 1.35200 0.00049
10 Stretch 4 13 1.42736 0.00031
11 Stretch 5 6 1.40685 0.00006
12 Stretch 5 11 1.07941 0.00012
13 Stretch 6 14 1.42213 0.00031
14 Stretch 7 8 1.08770 0.00003
15 Stretch 7 9 1.08991 -0.00009
16 Stretch 7 10 1.08483 0.00026
17 Stretch 12 15 1.23938 -0.00197
18 Stretch 12 16 1.22986 0.00063
19 Stretch 13 17 1.22961 0.00124
20 Stretch 13 18 1.22678 -0.00020
21 Stretch 14 19 1.23181 -0.00017
22 Stretch 14 20 1.23261 0.00025
23 Stretch 21 22 0.96376 0.00091
24 Bend 1 2 3 125.17379 0.00003
25 Bend 1 2 12 122.10463 -0.00003
26 Bend 1 6 5 120.97182 -0.00028
27 Bend 1 6 14 123.37510 0.00005
28 Bend 1 7 8 109.32822 -0.00005
29 Bend 1 7 9 111.43443 0.00020
30 Bend 1 7 10 110.86000 -0.00022
31 Bend 2 1 6 116.15026 0.00013
32 Bend 2 1 7 121.99046 -0.00018
33 Bend 2 3 4 109.30406 0.00020
34 Bend 2 3 21 111.62537 0.00002
35 Bend 2 3 23 109.40463 -0.00004
36 Bend 2 12 15 116.97960 -0.00002
37 Bend 2 12 16 121.24208 0.00025
38 Bend 3 2 12 112.42089 0.00000
39 Bend 3 4 5 122.67847 0.00000
40 Bend 3 4 13 118.06039 0.00017
41 Bend 3 21 22 104.10003 -0.00017
42 Bend 4 3 21 108.85641 -0.00018
43 Bend 4 3 23 109.76148 0.00008
44 Bend 4 5 6 121.47102 -0.00002
45 Bend 4 5 11 119.63168 -0.00001
46 Bend 4 13 17 119.28097 0.00011
47 Bend 4 13 18 117.57200 -0.00009
48 Bend 5 4 13 119.26064 -0.00017
49 Bend 5 6 14 115.53261 0.00024
50 Bend 6 1 7 121.65879 0.00005
51 Bend 6 5 11 118.84816 0.00003
52 Bend 6 14 19 119.88943 -0.00002
53 Bend 6 14 20 118.12727 -0.00001
54 Bend 8 7 9 106.71575 0.00018
55 Bend 8 7 10 110.32814 -0.00009
56 Bend 9 7 10 108.08871 -0.00001
57 Bend 15 12 16 121.74313 -0.00022
58 Bend 17 13 18 123.13904 -0.00002
59 Bend 19 14 20 121.97276 0.00003
60 Bend 21 3 23 107.86353 -0.00008
61 Torsion 1 2 3 4 23.79392 -0.00013
62 Torsion 1 2 3 21 -96.68645 -0.00005
63 Torsion 1 2 3 23 144.00620 0.00007
64 Torsion 1 2 12 15 156.03010 -0.00035
65 Torsion 1 2 12 16 -26.09123 -0.00005
66 Torsion 1 6 5 4 5.79596 -0.00015
67 Torsion 1 6 5 11 -171.64470 -0.00016
68 Torsion 1 6 14 19 11.33293 0.00003
69 Torsion 1 6 14 20 -169.82442 0.00000
70 Torsion 2 1 6 5 -3.02835 0.00008
71 Torsion 2 1 6 14 -178.85741 -0.00007
72 Torsion 2 1 7 8 -135.13449 0.00029
73 Torsion 2 1 7 9 107.14553 -0.00001
74 Torsion 2 1 7 10 -13.28929 0.00000
75 Torsion 2 3 4 5 -20.35214 0.00007
76 Torsion 2 3 4 13 159.90666 -0.00006
77 Torsion 2 3 21 22 -67.07143 0.00013
78 Torsion 3 2 1 6 -13.16527 0.00007
79 Torsion 3 2 1 7 161.76769 0.00007
80 Torsion 3 2 12 15 -17.97540 -0.00037
81 Torsion 3 2 12 16 159.90326 -0.00008
82 Torsion 3 4 5 6 7.55916 0.00000
83 Torsion 3 4 5 11 -175.01985 0.00001
84 Torsion 3 4 13 17 177.90207 0.00041
85 Torsion 3 4 13 18 -3.09395 0.00017
86 Torsion 4 3 2 12 -162.41901 -0.00011
87 Torsion 4 3 21 22 172.18650 -0.00001
88 Torsion 4 5 6 14 -178.06362 -0.00001
89 Torsion 5 4 3 21 101.80643 0.00011
90 Torsion 5 4 3 23 -140.34545 -0.00005
91 Torsion 5 4 13 17 -1.84824 0.00028
92 Torsion 5 4 13 18 177.15574 0.00004
93 Torsion 5 6 1 7 -177.97952 0.00009
94 Torsion 5 6 14 19 -164.70410 -0.00010
95 Torsion 5 6 14 20 14.13855 -0.00012
96 Torsion 6 1 2 12 173.61737 0.00005
97 Torsion 6 1 7 8 39.52115 0.00029
98 Torsion 6 1 7 9 -78.19882 -0.00002
99 Torsion 6 1 7 10 161.36635 0.00000
100 Torsion 6 5 4 13 -172.70262 0.00014
101 Torsion 7 1 2 12 -11.44967 0.00004
102 Torsion 7 1 6 14 6.19142 -0.00006
103 Torsion 11 5 4 13 4.71837 0.00015
104 Torsion 11 5 6 14 4.49571 -0.00003
105 Torsion 12 2 3 21 77.10062 -0.00003
106 Torsion 12 2 3 23 -42.20673 0.00009
107 Torsion 13 4 3 21 -77.93477 -0.00003
108 Torsion 13 4 3 23 39.91335 -0.00018
109 Torsion 22 21 3 23 53.14473 0.00004
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.02533E-07
Largest S eigenvalue : 5.78209E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.03D-07 9.30D-07 1.03D-06 1.19D-06 3.03D-06 5.78D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 117923.3
Time prior to 1st pass: 117923.3
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685039
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2609837312 -2.23D+03 1.70D-04 1.94D-03118267.5
d= 0,ls=0.0,diis 2 -960.2612847759 -3.01D-04 2.32D-05 4.59D-05118629.7
d= 0,ls=0.0,diis 3 -960.2612819483 2.83D-06 1.49D-05 1.10D-04118992.4
d= 0,ls=0.0,diis 4 -960.2612912217 -9.27D-06 5.11D-06 1.17D-05119354.8
d= 0,ls=0.0,diis 5 -960.2612923384 -1.12D-06 1.73D-06 7.19D-07119717.1
d= 0,ls=0.0,diis 6 -960.2612924108 -7.24D-08 8.37D-07 1.68D-07120079.3
Total DFT energy = -960.261292410780
One electron energy = -3859.716993217904
Coulomb energy = 1746.963083149167
Exchange-Corr. energy = -120.216598595311
Nuclear repulsion energy = 1272.709216253268
Numeric. integr. density = 125.999949655805
Total iterative time = 2156.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011741D+01
MO Center= 3.2D-01, 2.8D+00, -2.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565131 7 C s 176 0.454894 7 C s
Vector 18 Occ=2.000000D+00 E=-1.143696D+00
MO Center= -2.5D+00, 1.5D+00, -3.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.390710 12 N s 365 -0.267626 16 O s
336 -0.257266 15 O s 369 -0.151416 16 O s
Vector 19 Occ=2.000000D+00 E=-1.141631D+00
MO Center= -9.7D-02, -3.1D+00, 5.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.392345 13 N s 423 0.265606 18 O s
394 0.259016 17 O s 427 0.150500 18 O s
Vector 20 Occ=2.000000D+00 E=-1.138799D+00
MO Center= 2.9D+00, 1.2D+00, 4.9D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391384 14 N s 452 0.263828 19 O s
481 0.260776 20 O s 456 0.151325 19 O s
Vector 21 Occ=2.000000D+00 E=-9.641099D-01
MO Center= -2.2D+00, 9.3D-01, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.325024 16 O s 336 0.318316 15 O s
369 -0.229786 16 O s 340 0.224942 15 O s
510 0.162030 21 O s 251 -0.154703 12 N py
Vector 22 Occ=2.000000D+00 E=-9.604062D-01
MO Center= -2.8D-01, -2.8D+00, 5.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.341964 17 O s 423 0.337033 18 O s
398 -0.246014 17 O s 427 0.240610 18 O s
279 -0.194376 13 N px
Vector 23 Occ=2.000000D+00 E=-9.560041D-01
MO Center= 3.0D+00, 1.2D+00, 5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.355786 19 O s 481 0.355152 20 O s
456 -0.256305 19 O s 485 0.251999 20 O s
309 -0.194167 14 N py
Vector 24 Occ=2.000000D+00 E=-9.421454D-01
MO Center= -1.4D+00, -8.2D-01, -1.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.466120 21 O s 514 0.308145 21 O s
64 0.160025 3 C s 506 -0.158052 21 O s
Vector 25 Occ=2.000000D+00 E=-8.113137D-01
MO Center= 3.1D-01, 2.2D-01, 3.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.238675 6 C s 6 -0.215640 1 C s
35 -0.194877 2 C s 122 -0.185590 5 C s
93 -0.176947 4 C s
Vector 26 Occ=2.000000D+00 E=-7.506516D-01
MO Center= -3.4D-01, -3.7D-01, 8.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.261845 4 C s 35 0.208931 2 C s
6 0.167585 1 C s 122 -0.167438 5 C s
Vector 27 Occ=2.000000D+00 E=-7.378662D-01
MO Center= 4.7D-01, 2.4D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251866 6 C s 35 0.177770 2 C s
93 0.156054 4 C s 315 0.150101 14 N s
Vector 28 Occ=2.000000D+00 E=-6.698135D-01
MO Center= 1.3D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295089 7 C s 6 -0.220645 1 C s
Vector 29 Occ=2.000000D+00 E=-6.324999D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207007 13 N s 307 0.170765 14 N s
122 -0.166966 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098575D-01
MO Center= -2.5D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318557 3 C s 122 0.265963 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747916D-01
MO Center= 1.1D-01, 9.1D-01, -7.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279171 7 C s 6 -0.218615 1 C s
278 -0.151293 13 N s
Vector 32 Occ=2.000000D+00 E=-4.994342D-01
MO Center= -4.9D-01, 1.1D+00, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.225880 12 N s 340 0.204981 15 O s
336 0.190227 15 O s 307 0.180053 14 N s
369 0.172950 16 O s 365 0.169817 16 O s
35 0.158650 2 C s 485 -0.152852 20 O s
151 -0.151124 6 C s 481 -0.150650 20 O s
Vector 33 Occ=2.000000D+00 E=-4.904730D-01
MO Center= 2.1D-01, -1.0D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.178417 13 N s 456 0.171429 19 O s
307 -0.167933 14 N s 93 -0.162643 4 C s
452 0.161064 19 O s
Vector 34 Occ=2.000000D+00 E=-4.672667D-01
MO Center= 2.1D-01, -1.6D+00, 3.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.190685 17 O s 427 0.189872 18 O s
394 0.180977 17 O s 188 0.179597 7 C s
423 0.178134 18 O s 278 -0.176247 13 N s
280 0.168171 13 N py
Vector 35 Occ=2.000000D+00 E=-4.528387D-01
MO Center= -5.3D-01, 3.1D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.208168 7 C s
Vector 36 Occ=2.000000D+00 E=-4.403565D-01
MO Center= 1.2D+00, 2.0D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.371598 7 C s 16 0.236622 1 C py
310 0.226759 14 N pz 14 0.152404 1 C s
101 0.151512 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348634D-01
MO Center= -8.1D-01, -8.6D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.223128 13 N pz 252 0.194381 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.284113D-01
MO Center= 3.1D-01, 7.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.198936 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.245868D-01
MO Center= 4.5D-01, -2.5D-01, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.153874 14 N px
Vector 40 Occ=2.000000D+00 E=-4.231225D-01
MO Center= -1.7D-01, 1.5D-01, -2.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.252250 7 C s 340 -0.174412 15 O s
250 -0.167338 12 N px
Vector 41 Occ=2.000000D+00 E=-4.135820D-01
MO Center= 5.6D-02, -6.3D-01, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.171484 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.087340D-01
MO Center= -1.3D+00, -5.2D-01, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.186053 3 C s 251 -0.165298 12 N py
Vector 43 Occ=2.000000D+00 E=-4.061849D-01
MO Center= 8.9D-01, -7.1D-01, 3.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.151109 18 O s
Vector 44 Occ=2.000000D+00 E=-3.836377D-01
MO Center= 6.4D-01, 5.0D-01, 8.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.142609 7 C py 6 -0.142246 1 C s
124 0.131393 5 C py 188 -0.130970 7 C s
Vector 45 Occ=2.000000D+00 E=-3.750477D-01
MO Center= -4.5D-01, -1.2D-02, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.146314 3 C py
Vector 46 Occ=2.000000D+00 E=-3.328525D-01
MO Center= 3.8D-01, 2.5D+00, -3.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.241984 7 C pz 215 -0.210754 9 H s
179 -0.166194 7 C pz 187 -0.156956 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203106D-01
MO Center= -3.6D-02, 1.3D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.156436 21 O pz 123 0.152366 5 C px
181 0.150620 7 C px
Vector 48 Occ=2.000000D+00 E=-3.056515D-01
MO Center= 5.0D-02, 1.1D+00, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205785 1 C py 182 -0.169085 7 C py
188 0.162668 7 C s
Vector 49 Occ=2.000000D+00 E=-2.935873D-01
MO Center= 1.4D-01, 1.4D+00, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179334 7 C px 225 0.175779 10 H s
Vector 50 Occ=2.000000D+00 E=-2.669641D-01
MO Center= -5.4D-01, -3.9D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.174383 21 O s 511 -0.162756 21 O px
Vector 51 Occ=2.000000D+00 E=-2.491557D-01
MO Center= 3.8D-01, 1.1D-02, -5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.184034 5 C pz 154 -0.180676 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.209020D-01
MO Center= -6.3D-01, 5.6D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.194123 16 O px 370 -0.179519 16 O px
337 -0.167205 15 O px 257 0.155697 12 N s
453 0.154760 19 O px 341 -0.150123 15 O px
Vector 53 Occ=2.000000D+00 E=-2.124268D-01
MO Center= -1.7D+00, 2.8D-01, -9.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.230659 16 O pz 339 0.223985 15 O pz
372 -0.211702 16 O pz 343 0.208524 15 O pz
44 0.170972 2 C px 364 -0.155459 16 O pz
335 0.150480 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.101424D-01
MO Center= -7.3D-01, -9.9D-01, -1.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.202938 12 N s 188 -0.199440 7 C s
396 -0.183138 17 O py 400 -0.164757 17 O py
Vector 55 Occ=2.000000D+00 E=-2.076453D-01
MO Center= -4.0D-01, -2.6D+00, 4.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.272406 17 O pz 401 -0.247789 17 O pz
426 0.241315 18 O pz 430 0.219267 18 O pz
393 -0.183496 17 O pz 44 0.170787 2 C px
422 0.161807 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.064026D-01
MO Center= 2.3D+00, 6.9D-01, 4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.269066 14 N s 484 -0.252831 20 O pz
488 -0.231272 20 O pz 455 0.192257 19 O pz
188 0.189494 7 C s 459 0.178289 19 O pz
160 0.175076 6 C px 480 -0.170368 20 O pz
453 -0.154099 19 O px
Vector 57 Occ=2.000000D+00 E=-2.031816D-01
MO Center= 1.9D+00, 8.9D-01, 3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.221764 19 O pz 459 -0.203573 19 O pz
484 0.189901 20 O pz 488 0.173548 20 O pz
482 -0.172939 20 O px 188 -0.166446 7 C s
486 -0.155239 20 O px
Vector 58 Occ=2.000000D+00 E=-1.936060D-01
MO Center= -1.8D+00, 7.5D-01, -8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.291612 16 O px 370 0.279649 16 O px
338 0.203796 15 O py 362 0.197608 16 O px
342 0.184199 15 O py
Vector 59 Occ=2.000000D+00 E=-1.905882D-01
MO Center= -8.2D-01, -9.6D-01, -3.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.210779 21 O py 516 -0.201458 21 O py
Vector 60 Occ=2.000000D+00 E=-1.833009D-01
MO Center= -1.2D-01, -1.8D+00, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.196309 17 O py 400 -0.195323 17 O py
287 0.194590 13 N px 429 0.189287 18 O py
425 0.186387 18 O py 395 -0.173434 17 O px
431 0.165482 18 O s 132 0.164046 5 C py
402 -0.152412 17 O s 424 -0.150732 18 O px
Vector 61 Occ=2.000000D+00 E=-1.810770D-01
MO Center= 2.2D+00, 9.4D-01, 2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.281008 19 O px 457 0.274277 19 O px
483 -0.247590 20 O py 487 -0.219709 20 O py
449 0.190573 19 O px 460 -0.186587 19 O s
317 0.183677 14 N py 479 -0.170004 20 O py
Vector 62 Occ=2.000000D+00 E=-1.742197D-01
MO Center= -3.5D-01, -1.0D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.178190 21 O py 38 -0.175567 2 C pz
512 -0.174730 21 O py 9 -0.169789 1 C pz
188 -0.166762 7 C s 96 0.158222 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.100262D-01
MO Center= 1.9D-01, 5.7D-02, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219641 6 C pz 158 0.215887 6 C pz
38 -0.194691 2 C pz 42 -0.185035 2 C pz
96 -0.168909 4 C pz 100 -0.162378 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.786942D-02
MO Center= -8.1D-01, 8.8D-02, 3.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.216964 12 N pz 13 0.216353 1 C pz
252 -0.193039 12 N pz 9 0.189908 1 C pz
227 -0.183520 10 H s 129 -0.170242 5 C pz
372 0.164111 16 O pz 285 0.162521 13 N pz
343 0.158381 15 O pz 17 0.154058 1 C pz
Vector 65 Occ=0.000000D+00 E= 3.126223D-02
MO Center= 1.2D+00, -1.0D-01, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.822334 7 C s 16 0.520830 1 C py
101 0.328760 4 C s 74 0.325370 3 C py
547 0.288830 23 H s 314 -0.280672 14 N pz
14 0.273305 1 C s 310 -0.245537 14 N pz
45 0.221463 2 C py 43 -0.220563 2 C s
Vector 66 Occ=0.000000D+00 E= 8.314089D-02
MO Center= -4.3D-02, -3.7D-02, -8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.704827 3 C pz 227 0.663655 10 H s
537 0.658930 22 H s 104 -0.561503 4 C pz
44 0.528515 2 C px 547 -0.380277 23 H s
188 -0.377011 7 C s 189 0.358037 7 C px
257 0.320234 12 N s 289 0.294074 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.791403D-02
MO Center= 1.3D-01, 3.1D+00, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.499815 7 C s 101 -3.761007 4 C s
14 -3.406589 1 C s 45 -3.364953 2 C py
16 -3.348921 1 C py 43 2.942204 2 C s
74 -2.774866 3 C py 44 -2.596526 2 C px
207 -1.881816 8 H s 217 -1.852308 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119852D-01
MO Center= -1.6D+00, 1.0D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.890246 7 C s 101 5.976021 4 C s
14 5.703600 1 C s 72 4.918282 3 C s
16 4.122688 1 C py 547 -4.006730 23 H s
73 -3.682086 3 C px 102 -2.960353 4 C px
45 2.745081 2 C py 190 2.689714 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192370D-01
MO Center= 6.6D-03, 1.2D+00, 8.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.254392 7 C s 217 -3.566079 9 H s
227 3.007640 10 H s 237 -2.875560 11 H s
191 2.159695 7 C pz 101 -2.083298 4 C s
75 2.021919 3 C pz 131 1.986248 5 C px
74 -1.824003 3 C py 16 -1.815262 1 C py
Vector 70 Occ=0.000000D+00 E= 1.251507D-01
MO Center= 1.6D+00, 3.4D-01, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.485181 11 H s 188 -3.989092 7 C s
131 3.788779 5 C px 132 -2.931434 5 C py
207 -2.863541 8 H s 217 2.728613 9 H s
286 2.329688 13 N s 547 2.300749 23 H s
103 2.233279 4 C py 133 1.737692 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.368752D-01
MO Center= -1.6D+00, 6.1D-01, -5.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.437810 10 H s 547 3.927460 23 H s
75 -3.580555 3 C pz 16 2.853696 1 C py
217 -2.798198 9 H s 74 2.537747 3 C py
537 -2.427800 22 H s 188 -2.318513 7 C s
104 2.011331 4 C pz 189 1.699470 7 C px
Vector 72 Occ=0.000000D+00 E= 1.404392D-01
MO Center= 2.3D-01, 1.5D+00, -7.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.367052 10 H s 237 -4.362713 11 H s
207 4.318199 8 H s 547 3.854772 23 H s
189 -3.185439 7 C px 73 3.038381 3 C px
131 3.001282 5 C px 132 -2.491811 5 C py
188 2.482829 7 C s 16 -2.366467 1 C py
Vector 73 Occ=0.000000D+00 E= 1.457981D-01
MO Center= -2.5D-01, 5.6D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.491618 9 H s 227 -2.448576 10 H s
191 -2.299160 7 C pz 207 -2.155531 8 H s
188 -1.834159 7 C s 44 1.678355 2 C px
17 1.650849 1 C pz 75 1.607059 3 C pz
257 1.554083 12 N s 537 1.345354 22 H s
Vector 74 Occ=0.000000D+00 E= 1.520950D-01
MO Center= 3.0D-02, 1.3D+00, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.576565 7 C s 257 7.528454 12 N s
44 7.359309 2 C px 16 5.648774 1 C py
315 5.447797 14 N s 43 -5.275247 2 C s
14 4.383020 1 C s 190 4.213548 7 C py
101 4.055691 4 C s 45 3.491314 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668932D-01
MO Center= 2.8D-01, -1.7D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.252225 13 N s 103 -9.158700 4 C py
161 -3.891886 6 C py 45 -3.556627 2 C py
160 -2.586046 6 C px 237 -2.574100 11 H s
132 2.294426 5 C py 72 2.236118 3 C s
131 2.232049 5 C px 97 2.154827 4 C s
Vector 76 Occ=0.000000D+00 E= 1.782970D-01
MO Center= 8.5D-01, 3.3D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.260881 7 C s 16 8.042799 1 C py
101 7.530750 4 C s 14 6.866004 1 C s
44 5.944236 2 C px 315 -5.599630 14 N s
160 4.995375 6 C px 72 4.571676 3 C s
190 4.250107 7 C py 74 3.826748 3 C py
Vector 77 Occ=0.000000D+00 E= 1.814950D-01
MO Center= -2.0D-02, 1.4D-01, -1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.503576 7 C s 16 -11.675379 1 C py
160 10.373905 6 C px 45 -9.444350 2 C py
14 -9.320071 1 C s 257 9.232345 12 N s
101 -8.991896 4 C s 15 -8.085279 1 C px
44 7.559716 2 C px 102 6.662658 4 C px
Vector 78 Occ=0.000000D+00 E= 1.868660D-01
MO Center= -7.6D-02, 9.3D-01, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.673270 7 C s 16 7.949956 1 C py
44 7.208388 2 C px 101 7.152663 4 C s
14 6.726526 1 C s 45 4.518926 2 C py
160 4.314000 6 C px 190 4.240656 7 C py
315 -3.910889 14 N s 72 3.602113 3 C s
Vector 79 Occ=0.000000D+00 E= 1.936279D-01
MO Center= 1.8D-01, 3.8D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.860614 7 C s 14 -11.915070 1 C s
101 -11.164537 4 C s 16 -10.253317 1 C py
45 -7.773990 2 C py 190 -7.615336 7 C py
286 7.206594 13 N s 72 -6.630391 3 C s
17 6.502096 1 C pz 46 -6.446448 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.981007D-01
MO Center= 6.8D-02, 9.0D-01, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.591857 4 C py 460 3.146045 19 O s
315 -3.080580 14 N s 547 2.829770 23 H s
191 -2.709685 7 C pz 237 2.471332 11 H s
227 -2.233289 10 H s 373 2.145272 16 O s
16 2.119179 1 C py 286 2.009567 13 N s
Vector 81 Occ=0.000000D+00 E= 2.081811D-01
MO Center= -7.0D-01, 1.1D+00, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.102414 3 C px 14 5.760935 1 C s
101 5.607109 4 C s 72 5.502399 3 C s
188 -5.356656 7 C s 207 -5.009648 8 H s
547 -4.089704 23 H s 46 -3.908698 2 C pz
130 3.730661 5 C s 190 3.724987 7 C py
Vector 82 Occ=0.000000D+00 E= 2.155738D-01
MO Center= -1.3D+00, -9.0D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -7.937215 3 C px 547 -7.636740 23 H s
286 4.137252 13 N s 207 3.645626 8 H s
257 3.413466 12 N s 189 -3.358091 7 C px
15 3.103363 1 C px 72 2.511823 3 C s
101 2.408132 4 C s 103 2.378423 4 C py
Vector 83 Occ=0.000000D+00 E= 2.173451D-01
MO Center= 1.2D-01, 1.5D+00, 1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.317408 7 C s 101 -11.200645 4 C s
16 -10.475940 1 C py 74 -10.325874 3 C py
14 -9.954362 1 C s 72 -6.685949 3 C s
43 6.361913 2 C s 44 -5.595105 2 C px
217 -5.251447 9 H s 286 4.378273 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206377D-01
MO Center= -4.7D-01, -1.7D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.696649 7 C s 102 8.646139 4 C px
160 8.374425 6 C px 257 7.980165 12 N s
315 -7.683608 14 N s 14 -7.344600 1 C s
101 -6.986247 4 C s 45 -6.862564 2 C py
72 -6.379917 3 C s 16 -5.179519 1 C py
Vector 85 Occ=0.000000D+00 E= 2.232073D-01
MO Center= 4.4D-01, 1.0D+00, -8.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.980554 7 C s 44 9.108264 2 C px
257 8.469146 12 N s 315 -5.673469 14 N s
344 -5.496373 15 O s 227 4.510219 10 H s
160 4.371814 6 C px 489 4.172157 20 O s
15 -3.530074 1 C px 74 3.454447 3 C py
Vector 86 Occ=0.000000D+00 E= 2.309642D-01
MO Center= 1.5D+00, -7.4D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.185400 5 C px 237 -7.175041 11 H s
103 5.509747 4 C py 132 -5.334018 5 C py
73 4.751609 3 C px 133 4.475256 5 C pz
286 3.898511 13 N s 162 -2.505434 6 C pz
130 2.243972 5 C s 547 2.113294 23 H s
Vector 87 Occ=0.000000D+00 E= 2.361672D-01
MO Center= 3.6D-01, 1.1D+00, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.294094 7 C s 101 11.168935 4 C s
14 11.122220 1 C s 16 10.782994 1 C py
227 -8.620649 10 H s 74 8.293298 3 C py
190 7.974641 7 C py 72 7.860730 3 C s
15 7.423865 1 C px 315 -6.128688 14 N s
Vector 88 Occ=0.000000D+00 E= 2.404205D-01
MO Center= 6.7D-01, 2.1D-01, -1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.676467 7 C s 237 -6.211242 11 H s
131 5.668861 5 C px 14 5.304118 1 C s
489 -4.821760 20 O s 191 -3.868710 7 C pz
286 3.810111 13 N s 315 3.705544 14 N s
373 3.691402 16 O s 101 3.536756 4 C s
Vector 89 Occ=0.000000D+00 E= 2.445482D-01
MO Center= -6.1D-01, -7.5D-01, -3.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.674729 7 C s 257 7.258602 12 N s
344 -6.944750 15 O s 45 6.279460 2 C py
101 5.609472 4 C s 14 5.246679 1 C s
431 -5.163584 18 O s 16 4.862636 1 C py
44 4.777700 2 C px 75 -4.315986 3 C pz
Vector 90 Occ=0.000000D+00 E= 2.474289D-01
MO Center= -4.6D-01, -2.5D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -11.910961 3 C pz 188 -11.359089 7 C s
16 10.428779 1 C py 74 9.134655 3 C py
315 6.293335 14 N s 101 6.142384 4 C s
547 5.749543 23 H s 46 5.522229 2 C pz
104 5.316777 4 C pz 286 5.241956 13 N s
Vector 91 Occ=0.000000D+00 E= 2.516419D-01
MO Center= 1.4D-01, -1.7D-01, 1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.294024 7 C s 45 16.958554 2 C py
286 14.483829 13 N s 103 11.614191 4 C py
101 11.078326 4 C s 14 10.627767 1 C s
257 -9.636289 12 N s 315 -8.485251 14 N s
190 8.168303 7 C py 16 6.284595 1 C py
Vector 92 Occ=0.000000D+00 E= 2.573213D-01
MO Center= -1.0D-01, 9.7D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.404190 8 H s 257 6.562016 12 N s
188 -6.331336 7 C s 16 5.524207 1 C py
46 5.319228 2 C pz 189 5.034518 7 C px
75 -4.352093 3 C pz 191 -4.307571 7 C pz
160 4.071847 6 C px 44 3.966841 2 C px
Vector 93 Occ=0.000000D+00 E= 2.598807D-01
MO Center= 4.0D-01, 9.0D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.977706 7 C s 16 -17.551690 1 C py
101 -9.474619 4 C s 74 -9.139823 3 C py
14 -8.286160 1 C s 43 7.307366 2 C s
227 -7.280274 10 H s 132 -7.250250 5 C py
161 7.175496 6 C py 72 -5.718985 3 C s
Vector 94 Occ=0.000000D+00 E= 2.672415D-01
MO Center= 1.7D-01, 2.9D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.930181 14 N s 373 7.313667 16 O s
259 -6.493206 12 N py 286 4.960427 13 N s
344 -4.870337 15 O s 103 4.168284 4 C py
74 -4.138923 3 C py 162 -4.030772 6 C pz
133 4.009316 5 C pz 260 -3.866762 12 N pz
Vector 95 Occ=0.000000D+00 E= 2.744287D-01
MO Center= 4.8D-01, 1.0D+00, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.353573 7 C s 315 -9.200873 14 N s
74 -7.138942 3 C py 16 -6.292548 1 C py
73 5.950039 3 C px 43 5.273052 2 C s
287 5.124782 13 N px 101 -5.099218 4 C s
160 4.800063 6 C px 431 4.718265 18 O s
Vector 96 Occ=0.000000D+00 E= 2.782309D-01
MO Center= 4.3D-01, 5.2D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.569059 7 C s 45 -7.211470 2 C py
131 6.237415 5 C px 489 -6.120417 20 O s
402 -5.965503 17 O s 287 5.750210 13 N px
317 -5.677299 14 N py 16 -5.255924 1 C py
237 -5.224717 11 H s 460 5.002424 19 O s
Vector 97 Occ=0.000000D+00 E= 2.812724D-01
MO Center= 1.2D-01, 7.5D-02, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.168541 7 C s 315 -14.019552 14 N s
257 -11.145287 12 N s 160 10.331286 6 C px
45 -8.058032 2 C py 14 -6.939448 1 C s
16 -6.519902 1 C py 287 -6.430680 13 N px
43 6.371644 2 C s 489 6.233930 20 O s
Vector 98 Occ=0.000000D+00 E= 2.900081D-01
MO Center= 4.2D-01, 6.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -13.957231 1 C py 315 -12.143327 14 N s
161 11.653882 6 C py 188 10.854219 7 C s
257 -9.051487 12 N s 460 8.794090 19 O s
43 8.610501 2 C s 317 -8.001671 14 N py
74 -7.309013 3 C py 132 -6.417658 5 C py
Vector 99 Occ=0.000000D+00 E= 2.921933D-01
MO Center= -4.8D-02, 4.6D-01, 1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.971786 7 C s 257 9.285630 12 N s
15 8.949170 1 C px 102 -7.483488 4 C px
161 7.151368 6 C py 14 6.824281 1 C s
344 -5.616073 15 O s 160 -5.595768 6 C px
101 5.277153 4 C s 103 5.108001 4 C py
Vector 100 Occ=0.000000D+00 E= 2.993029D-01
MO Center= 1.8D-01, 1.1D+00, 6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.722128 7 C s 16 -18.056389 1 C py
315 -12.294983 14 N s 74 -11.654354 3 C py
43 10.035232 2 C s 257 -9.689156 12 N s
44 -9.567132 2 C px 101 -9.457974 4 C s
17 -8.943166 1 C pz 161 8.133944 6 C py
Vector 101 Occ=0.000000D+00 E= 2.999176D-01
MO Center= 8.7D-02, 1.5D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.931852 7 C s 45 -7.034070 2 C py
286 5.573377 13 N s 17 -5.446315 1 C pz
14 -4.803176 1 C s 46 4.695825 2 C pz
190 -3.772119 7 C py 191 3.399897 7 C pz
227 3.351460 10 H s 131 3.214991 5 C px
Vector 102 Occ=0.000000D+00 E= 3.029209D-01
MO Center= -6.5D-02, -2.5D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.582423 7 C s 286 18.700868 13 N s
103 14.462203 4 C py 14 -11.534495 1 C s
16 -9.814439 1 C py 44 -9.771116 2 C px
101 -8.936812 4 C s 17 8.911360 1 C pz
257 -8.327629 12 N s 132 -8.245343 5 C py
Vector 103 Occ=0.000000D+00 E= 3.109948D-01
MO Center= 5.7D-01, 6.1D-03, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.665277 7 C s 44 15.486678 2 C px
14 15.383623 1 C s 16 15.238698 1 C py
101 14.769800 4 C s 315 -13.065127 14 N s
160 12.656771 6 C px 72 10.832932 3 C s
45 9.982949 2 C py 190 8.680202 7 C py
Vector 104 Occ=0.000000D+00 E= 3.150423D-01
MO Center= -1.3D-01, 3.2D-01, 2.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.383203 7 C s 74 -15.090672 3 C py
44 -14.142317 2 C px 101 -13.372331 4 C s
14 -12.977395 1 C s 16 -11.988572 1 C py
286 11.276134 13 N s 257 -10.302325 12 N s
73 9.357272 3 C px 72 -8.870211 3 C s
Vector 105 Occ=0.000000D+00 E= 3.171092D-01
MO Center= 2.4D-01, 2.7D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 20.514952 6 C px 315 -19.619831 14 N s
257 16.796947 12 N s 44 14.677381 2 C px
286 12.825452 13 N s 188 11.925033 7 C s
15 -9.905011 1 C px 45 -9.373235 2 C py
103 9.182839 4 C py 161 8.886224 6 C py
Vector 106 Occ=0.000000D+00 E= 3.262436D-01
MO Center= -2.1D-01, 1.8D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.853854 7 C s 45 17.359441 2 C py
103 12.895327 4 C py 101 11.685966 4 C s
16 11.048046 1 C py 14 10.746415 1 C s
286 9.506447 13 N s 257 -9.359220 12 N s
15 7.868991 1 C px 190 7.706768 7 C py
Vector 107 Occ=0.000000D+00 E= 3.274515D-01
MO Center= -3.9D-01, -2.1D-02, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.332133 7 C s 103 -12.587367 4 C py
45 -11.764705 2 C py 257 11.258199 12 N s
101 -9.278716 4 C s 15 -8.567160 1 C px
161 -8.383820 6 C py 286 -7.773914 13 N s
317 7.764466 14 N py 132 7.620461 5 C py
Vector 108 Occ=0.000000D+00 E= 3.327485D-01
MO Center= -7.0D-02, -2.1D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.878885 12 N s 160 -8.175240 6 C px
44 -7.976784 2 C px 315 7.016640 14 N s
188 -6.834383 7 C s 132 6.188369 5 C py
287 6.134794 13 N px 45 5.025629 2 C py
402 -4.714999 17 O s 344 4.666487 15 O s
Vector 109 Occ=0.000000D+00 E= 3.397346D-01
MO Center= -3.4D-01, -6.0D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.645786 7 C s 257 10.389842 12 N s
16 -9.561652 1 C py 315 9.058076 14 N s
101 -8.537994 4 C s 103 -7.824062 4 C py
14 -6.869003 1 C s 72 -6.573657 3 C s
286 -6.349959 13 N s 160 -5.593827 6 C px
Vector 110 Occ=0.000000D+00 E= 3.416822D-01
MO Center= -2.0D-01, 2.0D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.856435 7 C s 315 7.600439 14 N s
257 6.956463 12 N s 43 -5.018584 2 C s
16 4.976478 1 C py 160 -3.508125 6 C px
44 3.470498 2 C px 161 -3.462464 6 C py
460 -2.940563 19 O s 104 -2.521573 4 C pz
Vector 111 Occ=0.000000D+00 E= 3.467033D-01
MO Center= 5.8D-01, -2.6D-01, -1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.246061 7 C s 16 -15.644726 1 C py
286 -14.306750 13 N s 45 -10.844175 2 C py
101 -10.830817 4 C s 103 -9.881705 4 C py
14 -9.320821 1 C s 44 -8.119537 2 C px
43 7.405690 2 C s 190 -7.075676 7 C py
Vector 112 Occ=0.000000D+00 E= 3.521304D-01
MO Center= -1.5D-01, -3.2D-01, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.375616 7 C s 15 -12.169729 1 C px
44 12.149527 2 C px 45 -12.115373 2 C py
257 9.798562 12 N s 160 8.777375 6 C px
103 -7.045925 4 C py 14 -6.419416 1 C s
190 -5.947726 7 C py 101 -5.939615 4 C s
Vector 113 Occ=0.000000D+00 E= 3.577555D-01
MO Center= 2.6D-01, 2.9D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.542946 7 C s 286 -7.662091 13 N s
44 -7.071480 2 C px 101 -5.475588 4 C s
17 5.029953 1 C pz 45 -5.024491 2 C py
160 -4.746224 6 C px 16 -4.700320 1 C py
103 -4.691972 4 C py 15 4.579272 1 C px
Vector 114 Occ=0.000000D+00 E= 3.661854D-01
MO Center= 3.8D-01, 1.9D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -7.433991 1 C py 188 6.246376 7 C s
162 -5.787535 6 C pz 73 -5.423212 3 C px
17 5.111186 1 C pz 286 4.424064 13 N s
102 4.031912 4 C px 287 -3.694359 13 N px
431 -3.484609 18 O s 133 3.386240 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.674486D-01
MO Center= -4.4D-02, -1.7D-01, 4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.156641 7 C s 16 -16.156377 1 C py
101 -12.458825 4 C s 14 -10.821865 1 C s
74 -8.986881 3 C py 72 -8.655932 3 C s
15 -8.145807 1 C px 43 6.878981 2 C s
190 -5.882264 7 C py 102 5.536270 4 C px
Vector 116 Occ=0.000000D+00 E= 3.739722D-01
MO Center= -5.5D-01, 9.9D-02, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -7.753574 2 C px 257 -6.102384 12 N s
286 -5.842365 13 N s 131 -4.820631 5 C px
15 4.394432 1 C px 317 -4.162746 14 N py
489 -4.129431 20 O s 258 3.864630 12 N px
315 3.786959 14 N s 547 -3.712419 23 H s
Vector 117 Occ=0.000000D+00 E= 3.790114D-01
MO Center= 4.2D-01, -1.4D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.721201 14 N s 75 -5.986582 3 C pz
45 -4.519613 2 C py 161 -4.416169 6 C py
74 3.989553 3 C py 104 3.915045 4 C pz
17 3.800120 1 C pz 16 3.650319 1 C py
460 -2.993571 19 O s 237 2.957117 11 H s
Vector 118 Occ=0.000000D+00 E= 3.797582D-01
MO Center= 2.8D-01, -2.8D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.672041 7 C s 16 -22.001691 1 C py
101 -21.838149 4 C s 14 -20.882670 1 C s
72 -14.409327 3 C s 45 -13.563199 2 C py
190 -10.949158 7 C py 74 -10.357726 3 C py
130 -8.556932 5 C s 286 7.957465 13 N s
Vector 119 Occ=0.000000D+00 E= 3.878282D-01
MO Center= -9.7D-02, 1.1D-03, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.908915 7 C s 132 -8.566653 5 C py
74 7.945341 3 C py 16 7.724711 1 C py
315 7.127484 14 N s 46 7.096218 2 C pz
103 6.317434 4 C py 287 -6.249043 13 N px
101 5.758244 4 C s 286 5.342851 13 N s
Vector 120 Occ=0.000000D+00 E= 3.955586D-01
MO Center= -4.8D-01, -2.2D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.616785 4 C py 160 -11.289766 6 C px
132 10.637698 5 C py 161 -10.470449 6 C py
188 -10.375962 7 C s 15 9.314217 1 C px
74 9.163307 3 C py 16 8.967574 1 C py
257 -7.775691 12 N s 72 7.475112 3 C s
Vector 121 Occ=0.000000D+00 E= 4.006187D-01
MO Center= -3.9D-01, -3.3D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.405297 7 C s 15 12.256612 1 C px
16 10.019592 1 C py 257 8.983327 12 N s
160 -8.114720 6 C px 72 6.793897 3 C s
102 -6.380807 4 C px 101 5.823606 4 C s
287 5.759991 13 N px 131 5.460493 5 C px
Vector 122 Occ=0.000000D+00 E= 4.087745D-01
MO Center= 5.2D-01, 2.3D-01, -9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.158067 7 C s 315 -9.798719 14 N s
45 9.330600 2 C py 259 -7.620231 12 N py
14 6.180879 1 C s 161 5.934434 6 C py
101 5.169382 4 C s 373 4.887063 16 O s
74 -4.872411 3 C py 68 4.680246 3 C s
Vector 123 Occ=0.000000D+00 E= 4.120853D-01
MO Center= -5.4D-01, -1.3D-01, 6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.087531 14 N py 46 5.953022 2 C pz
260 -5.669382 12 N pz 259 -5.528600 12 N py
287 -5.489243 13 N px 132 -5.238867 5 C py
45 5.232627 2 C py 161 5.066928 6 C py
373 4.844785 16 O s 489 -4.829195 20 O s
Vector 124 Occ=0.000000D+00 E= 4.152578D-01
MO Center= 3.1D-01, -1.6D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.579605 7 C s 45 -12.521343 2 C py
14 -10.302319 1 C s 103 -10.012591 4 C py
101 -8.938120 4 C s 132 8.851773 5 C py
72 -7.242500 3 C s 257 6.630100 12 N s
75 -6.121598 3 C pz 161 -5.968018 6 C py
Vector 125 Occ=0.000000D+00 E= 4.184362D-01
MO Center= 5.2D-01, 8.6D-02, -7.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.020244 7 C s 15 13.109348 1 C px
257 9.688669 12 N s 16 9.604247 1 C py
160 -7.976821 6 C px 131 7.460343 5 C px
14 7.360970 1 C s 101 6.400547 4 C s
43 -6.061714 2 C s 45 5.582597 2 C py
Vector 126 Occ=0.000000D+00 E= 4.221433D-01
MO Center= 9.2D-02, 4.1D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.846556 1 C py 188 8.751144 7 C s
287 -8.613881 13 N px 102 7.862151 4 C px
14 -6.871479 1 C s 72 -6.171725 3 C s
431 -5.909319 18 O s 74 -5.777258 3 C py
131 -5.542636 5 C px 101 -5.125323 4 C s
Vector 127 Occ=0.000000D+00 E= 4.288016D-01
MO Center= -3.7D-01, 9.5D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.024694 7 C s 257 -8.349013 12 N s
160 7.781211 6 C px 259 6.684065 12 N py
72 6.480664 3 C s 286 -6.472632 13 N s
101 6.368996 4 C s 104 -5.971518 4 C pz
132 -5.846393 5 C py 15 -5.170366 1 C px
Vector 128 Occ=0.000000D+00 E= 4.311242D-01
MO Center= -5.0D-01, -5.5D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 7.310039 13 N px 15 -7.294186 1 C px
44 4.667562 2 C px 431 4.513962 18 O s
317 4.428581 14 N py 316 -4.364992 14 N px
132 4.209602 5 C py 102 -4.021472 4 C px
188 -3.962494 7 C s 315 3.941082 14 N s
Vector 129 Occ=0.000000D+00 E= 4.339807D-01
MO Center= -2.8D-01, -5.7D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.086303 7 C s 45 6.679513 2 C py
104 6.655667 4 C pz 289 -5.188869 13 N pz
16 -4.893614 1 C py 103 4.269904 4 C py
46 -3.949065 2 C pz 286 -3.698065 13 N s
184 -3.641218 7 C s 315 3.150352 14 N s
Vector 130 Occ=0.000000D+00 E= 4.407631D-01
MO Center= 6.2D-01, 4.9D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -38.733428 7 C s 16 24.691112 1 C py
101 16.107235 4 C s 14 12.048720 1 C s
43 -11.746046 2 C s 74 9.136511 3 C py
45 8.774295 2 C py 162 7.852236 6 C pz
72 7.790240 3 C s 17 -6.431231 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.463431D-01
MO Center= 6.2D-02, 4.8D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.735647 1 C py 101 9.980622 4 C s
131 -8.247363 5 C px 257 7.185578 12 N s
161 -7.107797 6 C py 188 -6.977018 7 C s
43 -6.507139 2 C s 17 -6.135448 1 C pz
72 5.630090 3 C s 216 -5.319011 9 H s
Vector 132 Occ=0.000000D+00 E= 4.475570D-01
MO Center= 1.4D-01, -5.7D-01, -4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.180335 5 C px 44 -11.043688 2 C px
160 -11.013465 6 C px 287 9.958948 13 N px
102 -9.359386 4 C px 74 -8.833087 3 C py
161 -7.895949 6 C py 188 7.810750 7 C s
257 -7.442631 12 N s 317 6.276752 14 N py
Vector 133 Occ=0.000000D+00 E= 4.519599D-01
MO Center= -3.1D-01, -6.1D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -7.735497 6 C px 74 -6.251057 3 C py
45 5.920568 2 C py 286 5.861943 13 N s
316 5.705586 14 N px 17 -5.589380 1 C pz
16 -5.099054 1 C py 39 4.842091 2 C s
162 4.839064 6 C pz 73 -4.559207 3 C px
Vector 134 Occ=0.000000D+00 E= 4.541350D-01
MO Center= -1.6D-01, 9.4D-01, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.406727 7 C s 16 15.680366 1 C py
14 14.647050 1 C s 101 14.596467 4 C s
44 11.548813 2 C px 45 10.316040 2 C py
73 -8.338220 3 C px 74 8.321117 3 C py
43 -8.103186 2 C s 46 7.974300 2 C pz
Vector 135 Occ=0.000000D+00 E= 4.571494D-01
MO Center= 3.3D-01, 1.2D+00, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.763743 7 C s 15 12.970312 1 C px
16 11.640226 1 C py 317 -10.381386 14 N py
101 9.049422 4 C s 14 8.197473 1 C s
460 7.531454 19 O s 489 -7.314683 20 O s
160 -6.707894 6 C px 103 6.697453 4 C py
Vector 136 Occ=0.000000D+00 E= 4.606046D-01
MO Center= 9.5D-03, -5.9D-01, 1.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.071486 2 C px 15 -11.033340 1 C px
160 9.840610 6 C px 316 -6.595109 14 N px
45 -5.627239 2 C py 73 -5.167170 3 C px
258 -4.878874 12 N px 75 -4.787578 3 C pz
162 4.571315 6 C pz 104 4.360475 4 C pz
Vector 137 Occ=0.000000D+00 E= 4.697108D-01
MO Center= -1.9D-01, 9.0D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 16.362372 2 C py 103 12.001718 4 C py
74 -11.210572 3 C py 46 -10.743503 2 C pz
161 10.124790 6 C py 17 9.353200 1 C pz
132 -8.726888 5 C py 257 -8.018191 12 N s
16 -7.809382 1 C py 227 -7.359589 10 H s
Vector 138 Occ=0.000000D+00 E= 4.710264D-01
MO Center= 2.0D-01, 1.7D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.895307 7 C s 16 13.038487 1 C py
101 10.538286 4 C s 45 8.889573 2 C py
14 8.215154 1 C s 131 -5.299060 5 C px
317 -5.240924 14 N py 72 5.229978 3 C s
97 -5.098248 4 C s 316 -4.994473 14 N px
Vector 139 Occ=0.000000D+00 E= 4.774925D-01
MO Center= 4.4D-02, -4.6D-01, -8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.791126 7 C s 16 8.393103 1 C py
257 7.140911 12 N s 316 7.133531 14 N px
132 6.656030 5 C py 402 -6.400701 17 O s
14 5.887198 1 C s 44 5.668210 2 C px
74 5.544415 3 C py 489 -5.409608 20 O s
Vector 140 Occ=0.000000D+00 E= 4.801336D-01
MO Center= 3.7D-01, -7.1D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 15.798431 4 C py 132 -15.557454 5 C py
161 13.378295 6 C py 317 -10.945860 14 N py
74 -10.113447 3 C py 45 7.252019 2 C py
288 -7.248556 13 N py 489 -6.470436 20 O s
188 -6.021830 7 C s 315 5.611849 14 N s
Vector 141 Occ=0.000000D+00 E= 4.883849D-01
MO Center= -3.6D-01, 3.0D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.727793 14 N py 161 8.546986 6 C py
257 8.102072 12 N s 15 7.506677 1 C px
45 -7.193440 2 C py 259 6.798203 12 N py
132 -6.044751 5 C py 373 -5.418657 16 O s
17 4.896221 1 C pz 460 4.668800 19 O s
Vector 142 Occ=0.000000D+00 E= 4.925843D-01
MO Center= 1.0D-01, -1.0D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.899545 4 C py 288 -10.291946 13 N py
74 -9.892093 3 C py 132 -8.530859 5 C py
431 -8.467017 18 O s 131 -7.341025 5 C px
188 7.207632 7 C s 97 6.727531 4 C s
44 -6.030892 2 C px 161 5.908876 6 C py
Vector 143 Occ=0.000000D+00 E= 4.964310D-01
MO Center= -9.5D-01, 8.4D-01, -4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.236867 7 C s 15 -10.879411 1 C px
160 7.865461 6 C px 286 -6.225494 13 N s
402 5.916048 17 O s 10 -5.607135 1 C s
191 5.513266 7 C pz 259 -5.300106 12 N py
101 -4.942152 4 C s 14 -4.926754 1 C s
Vector 144 Occ=0.000000D+00 E= 5.022827D-01
MO Center= -1.0D-01, -7.9D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.000782 2 C px 287 -12.745235 13 N px
74 11.581389 3 C py 15 -10.828723 1 C px
102 10.609988 4 C px 73 -8.673950 3 C px
402 7.802249 17 O s 160 7.427791 6 C px
315 6.976361 14 N s 45 -6.395422 2 C py
center of mass
--------------
x = 0.05546673 y = -0.02778623 z = 0.03688864
moments of inertia (a.u.)
------------------
3794.323349473712 -137.955283833197 -656.123248384704
-137.955283833197 3580.979415656393 212.663173047365
-656.123248384704 212.663173047365 6597.207999892048
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.405479 -3.135677 -3.135677 5.865875
1 0 1 0 0.870836 -0.846868 -0.846868 2.564571
1 0 0 1 -0.236191 -1.380970 -1.380970 2.525749
2 2 0 0 -104.244942 -863.641675 -863.641675 1623.038408
2 1 1 0 -0.098531 -38.379328 -38.379328 76.660126
2 1 0 1 -4.898436 -171.236176 -171.236176 337.573916
2 0 2 0 -102.303491 -933.683282 -933.683282 1765.063074
2 0 1 1 0.158874 55.528200 55.528200 -110.897526
2 0 0 2 -75.297794 -140.715811 -140.715811 206.133827
Line search:
step= 1.00 grad=-7.4D-05 hess= 2.0D-05 energy= -960.261292 mode=downhill
new step= 1.89 predicted energy= -960.261308
--------
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 C 6.0000 0.20597530 1.36976129 -0.04160097
2 C 6.0000 -0.99069746 0.69281501 -0.19124085
3 C 6.0000 -1.12963041 -0.79114313 -0.37394932
4 C 6.0000 0.05884547 -1.46446133 0.19645358
5 C 6.0000 1.23125136 -0.82544594 0.40585458
6 C 6.0000 1.34843788 0.56489177 0.23231958
7 C 6.0000 0.32351313 2.84621698 -0.27776357
8 H 1.0000 1.21728499 3.04542269 -0.86485263
9 H 1.0000 0.43326067 3.39421685 0.65770571
10 H 1.0000 -0.55477173 3.22605480 -0.78843292
11 H 1.0000 2.08878194 -1.38239267 0.75076905
12 N 7.0000 -2.22813841 1.37061293 -0.32228010
13 N 7.0000 -0.05143311 -2.84943631 0.52722036
14 N 7.0000 2.64713940 1.09984923 0.44425546
15 O 8.0000 -3.15452527 0.74963629 -0.86970529
16 O 8.0000 -2.38451460 2.50358081 0.12713229
17 O 8.0000 0.93840472 -3.44895670 0.93812070
18 O 8.0000 -1.14967549 -3.38093072 0.39352829
19 O 8.0000 2.79286187 2.31240931 0.60442097
20 O 8.0000 3.59923289 0.31785868 0.48307197
21 O 8.0000 -1.24820550 -1.14006265 -1.75926409
22 H 1.0000 -2.10640611 -0.78813795 -2.01881945
23 H 1.0000 -2.02929922 -1.13648292 0.14151347
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.8116477943
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.7761863110 2.5888297143 2.7611355280
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.05441E-07
Largest S eigenvalue : 5.80375E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.05D-07 9.32D-07 1.04D-06 1.18D-06 3.03D-06 5.80D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 120084.1
Time prior to 1st pass: 120084.1
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685039
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2610610927 -2.23D+03 1.51D-04 1.54D-03120447.1
d= 0,ls=0.0,diis 2 -960.2612998318 -2.39D-04 2.12D-05 3.76D-05120809.8
d= 0,ls=0.0,diis 3 -960.2612968493 2.98D-06 1.39D-05 9.56D-05121172.8
d= 0,ls=0.0,diis 4 -960.2613050701 -8.22D-06 4.64D-06 9.28D-06121535.7
d= 0,ls=0.0,diis 5 -960.2613059585 -8.88D-07 1.56D-06 6.40D-07121898.5
Total DFT energy = -960.261305958523
One electron energy = -3859.927678100533
Coulomb energy = 1747.071469096497
Exchange-Corr. energy = -120.216744748746
Nuclear repulsion energy = 1272.811647794258
Numeric. integr. density = 125.999951970975
Total iterative time = 1814.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011748D+01
MO Center= 3.2D-01, 2.8D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454894 7 C s
Vector 18 Occ=2.000000D+00 E=-1.143043D+00
MO Center= -2.4D+00, 1.4D+00, -3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.388477 12 N s 365 0.267459 16 O s
336 0.254061 15 O s 369 0.151426 16 O s
Vector 19 Occ=2.000000D+00 E=-1.141921D+00
MO Center= -1.3D-01, -3.0D+00, 5.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.389860 13 N s 423 0.263163 18 O s
394 0.258433 17 O s
Vector 20 Occ=2.000000D+00 E=-1.138811D+00
MO Center= 2.9D+00, 1.2D+00, 4.9D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391431 14 N s 452 0.263869 19 O s
481 0.260682 20 O s 456 0.151371 19 O s
Vector 21 Occ=2.000000D+00 E=-9.636925D-01
MO Center= -2.2D+00, 7.4D-01, -3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.315969 16 O s 336 0.310939 15 O s
369 -0.223668 16 O s 340 0.219973 15 O s
510 0.165806 21 O s 251 -0.151199 12 N py
Vector 22 Occ=2.000000D+00 E=-9.605818D-01
MO Center= -3.7D-01, -2.6D+00, 4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.334558 17 O s 423 -0.331802 18 O s
398 0.240581 17 O s 427 -0.236413 18 O s
279 0.191192 13 N px
Vector 23 Occ=2.000000D+00 E=-9.559498D-01
MO Center= 3.0D+00, 1.2D+00, 5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.355760 19 O s 481 -0.355219 20 O s
456 0.256187 19 O s 485 -0.251912 20 O s
309 0.194083 14 N py
Vector 24 Occ=2.000000D+00 E=-9.420579D-01
MO Center= -1.4D+00, -8.0D-01, -1.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.465504 21 O s 514 0.307972 21 O s
64 0.159154 3 C s 506 -0.157846 21 O s
Vector 25 Occ=2.000000D+00 E=-8.114514D-01
MO Center= 3.1D-01, 2.2D-01, 3.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.238997 6 C s 6 -0.215351 1 C s
35 -0.194435 2 C s 122 -0.185805 5 C s
93 -0.177198 4 C s
Vector 26 Occ=2.000000D+00 E=-7.505907D-01
MO Center= -3.3D-01, -3.7D-01, 8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.262545 4 C s 35 -0.208106 2 C s
6 -0.168669 1 C s 122 0.167006 5 C s
Vector 27 Occ=2.000000D+00 E=-7.379711D-01
MO Center= 4.7D-01, 2.5D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251799 6 C s 35 -0.179195 2 C s
93 -0.154657 4 C s 315 -0.150404 14 N s
Vector 28 Occ=2.000000D+00 E=-6.698150D-01
MO Center= 1.3D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295336 7 C s 6 0.220498 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325414D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207112 13 N s 307 0.170986 14 N s
122 -0.167927 5 C s
Vector 30 Occ=2.000000D+00 E=-6.099106D-01
MO Center= -2.6D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318805 3 C s 122 0.265447 5 C s
Vector 31 Occ=2.000000D+00 E=-5.748425D-01
MO Center= 1.1D-01, 9.1D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279157 7 C s 6 -0.218644 1 C s
278 -0.151354 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991878D-01
MO Center= -4.6D-01, 1.1D+00, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.224908 12 N s 340 0.203578 15 O s
336 0.189239 15 O s 307 0.181668 14 N s
369 0.172015 16 O s 365 0.168722 16 O s
35 0.158165 2 C s 485 -0.154149 20 O s
151 -0.152150 6 C s 481 -0.151856 20 O s
Vector 33 Occ=2.000000D+00 E=-4.903422D-01
MO Center= 2.0D-01, -1.1D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.179203 13 N s 456 0.170481 19 O s
307 -0.166066 14 N s 93 -0.163048 4 C s
452 0.160133 19 O s
Vector 34 Occ=2.000000D+00 E=-4.673461D-01
MO Center= 2.1D-01, -1.6D+00, 3.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.190226 17 O s 427 -0.188845 18 O s
394 -0.180595 17 O s 188 -0.179139 7 C s
423 -0.177170 18 O s 278 0.175160 13 N s
280 -0.168048 13 N py
Vector 35 Occ=2.000000D+00 E=-4.526517D-01
MO Center= -5.2D-01, 2.7D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.206300 7 C s
Vector 36 Occ=2.000000D+00 E=-4.403634D-01
MO Center= 1.2D+00, 2.1D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.375330 7 C s 16 -0.238895 1 C py
310 -0.227909 14 N pz 14 -0.153680 1 C s
101 -0.150245 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348227D-01
MO Center= -8.0D-01, -8.5D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.223786 13 N pz 252 -0.194991 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.282897D-01
MO Center= 3.5D-01, 7.7D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.198203 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.245470D-01
MO Center= 4.2D-01, -2.5D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.153277 14 N px
Vector 40 Occ=2.000000D+00 E=-4.229160D-01
MO Center= -2.1D-01, 1.3D-01, -1.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.249077 7 C s 340 0.173928 15 O s
250 0.169490 12 N px
Vector 41 Occ=2.000000D+00 E=-4.136130D-01
MO Center= 4.7D-02, -6.2D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.173188 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.087394D-01
MO Center= -1.3D+00, -5.4D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.183467 3 C s 251 0.165018 12 N py
Vector 43 Occ=2.000000D+00 E=-4.061403D-01
MO Center= 8.7D-01, -6.6D-01, 3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.147742 18 O s 309 -0.147344 14 N py
456 0.142606 19 O s
Vector 44 Occ=2.000000D+00 E=-3.836578D-01
MO Center= 6.4D-01, 5.1D-01, 8.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.142802 7 C py 6 0.142630 1 C s
188 0.132422 7 C s 124 -0.131287 5 C py
Vector 45 Occ=2.000000D+00 E=-3.750811D-01
MO Center= -4.5D-01, 1.2D-03, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147021 3 C py
Vector 46 Occ=2.000000D+00 E=-3.328765D-01
MO Center= 3.8D-01, 2.5D+00, -3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241450 7 C pz 215 0.210888 9 H s
179 0.165850 7 C pz 187 0.156508 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203568D-01
MO Center= -3.4D-02, 1.3D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.156553 21 O pz 123 0.152230 5 C px
181 0.150558 7 C px
Vector 48 Occ=2.000000D+00 E=-3.056132D-01
MO Center= 5.2D-02, 1.1D+00, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205918 1 C py 182 -0.168622 7 C py
188 0.162542 7 C s
Vector 49 Occ=2.000000D+00 E=-2.935705D-01
MO Center= 1.4D-01, 1.4D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179727 7 C px 225 0.176011 10 H s
Vector 50 Occ=2.000000D+00 E=-2.668514D-01
MO Center= -5.3D-01, -4.0D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.174706 21 O s 511 0.164227 21 O px
Vector 51 Occ=2.000000D+00 E=-2.491503D-01
MO Center= 3.7D-01, 3.5D-03, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.183771 5 C pz 154 -0.180219 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.208286D-01
MO Center= -6.1D-01, 5.5D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.194580 16 O px 370 -0.180030 16 O px
337 -0.167472 15 O px 257 0.157856 12 N s
453 0.155172 19 O px 341 -0.150200 15 O px
Vector 53 Occ=2.000000D+00 E=-2.122723D-01
MO Center= -1.5D+00, -2.1D-02, -4.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.218581 16 O pz 339 -0.214007 15 O pz
372 0.200181 16 O pz 343 -0.199238 15 O pz
396 0.163162 17 O py 44 -0.153499 2 C px
Vector 54 Occ=2.000000D+00 E=-2.102126D-01
MO Center= -8.1D-01, -7.9D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.209441 12 N s 188 0.201649 7 C s
396 0.170701 17 O py 400 0.153496 17 O py
44 0.150913 2 C px
Vector 55 Occ=2.000000D+00 E=-2.077161D-01
MO Center= -4.3D-01, -2.6D+00, 4.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.270488 17 O pz 401 0.246024 17 O pz
426 -0.239559 18 O pz 430 -0.217551 18 O pz
393 0.182210 17 O pz 44 -0.176618 2 C px
422 -0.160613 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.063852D-01
MO Center= 2.3D+00, 7.3D-01, 4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.270854 14 N s 484 -0.253606 20 O pz
488 -0.231998 20 O pz 455 0.192323 19 O pz
188 0.187546 7 C s 459 0.178406 19 O pz
160 0.176905 6 C px 480 -0.170898 20 O pz
453 -0.154893 19 O px
Vector 57 Occ=2.000000D+00 E=-2.030730D-01
MO Center= 1.9D+00, 9.1D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.221689 19 O pz 459 0.203521 19 O pz
484 -0.189218 20 O pz 488 -0.172935 20 O pz
482 0.172351 20 O px 188 0.167027 7 C s
486 0.154681 20 O px
Vector 58 Occ=2.000000D+00 E=-1.934314D-01
MO Center= -1.7D+00, 4.7D-01, -5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.279824 16 O px 370 0.267816 16 O px
338 0.191624 15 O py 362 0.189619 16 O px
342 0.173078 15 O py 425 -0.153226 18 O py
Vector 59 Occ=2.000000D+00 E=-1.908572D-01
MO Center= -9.7D-01, -7.1D-01, -4.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 -0.207249 21 O py 516 -0.197512 21 O py
Vector 60 Occ=2.000000D+00 E=-1.831943D-01
MO Center= -1.1D-01, -1.8D+00, 2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.195384 13 N px 396 0.193975 17 O py
400 0.193241 17 O py 429 -0.188096 18 O py
425 -0.185180 18 O py 395 0.170729 17 O px
132 -0.165830 5 C py 431 -0.165321 18 O s
402 0.152857 17 O s
Vector 61 Occ=2.000000D+00 E=-1.810558D-01
MO Center= 2.2D+00, 9.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.279176 19 O px 457 -0.272443 19 O px
483 0.247130 20 O py 487 0.219412 20 O py
449 -0.189326 19 O px 460 0.184563 19 O s
317 -0.181139 14 N py 479 0.169694 20 O py
Vector 62 Occ=2.000000D+00 E=-1.741883D-01
MO Center= -3.3D-01, -9.6D-02, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.176444 2 C pz 516 0.175564 21 O py
512 0.172187 21 O py 9 0.170911 1 C pz
188 0.161127 7 C s 96 -0.159023 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.100645D-01
MO Center= 1.9D-01, 6.1D-02, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219493 6 C pz 158 -0.215615 6 C pz
38 0.194760 2 C pz 42 0.185242 2 C pz
96 0.168491 4 C pz 100 0.162188 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.787489D-02
MO Center= -8.1D-01, 8.9D-02, 4.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.217632 12 N pz 13 -0.216529 1 C pz
252 0.193636 12 N pz 9 -0.190165 1 C pz
227 0.181535 10 H s 129 0.169711 5 C pz
372 -0.164736 16 O pz 285 -0.163166 13 N pz
343 -0.158899 15 O pz 17 -0.154011 1 C pz
Vector 65 Occ=0.000000D+00 E= 3.127963D-02
MO Center= 1.2D+00, -1.1D-01, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.828859 7 C s 16 -0.528325 1 C py
101 -0.326227 4 C s 74 -0.325347 3 C py
547 -0.286900 23 H s 314 0.280449 14 N pz
14 -0.274633 1 C s 310 0.245388 14 N pz
43 0.221237 2 C s 45 -0.219586 2 C py
Vector 66 Occ=0.000000D+00 E= 8.322076D-02
MO Center= -5.0D-02, -4.5D-02, -8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.705121 3 C pz 227 0.669027 10 H s
537 0.667069 22 H s 104 -0.561496 4 C pz
44 0.545443 2 C px 188 -0.405952 7 C s
547 -0.371970 23 H s 189 0.358772 7 C px
257 0.343185 12 N s 289 0.293685 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.789991D-02
MO Center= 1.4D-01, 3.1D+00, -5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.616405 7 C s 101 3.739431 4 C s
14 3.453040 1 C s 16 3.414990 1 C py
45 3.356946 2 C py 43 -2.931980 2 C s
74 2.761148 3 C py 44 2.620228 2 C px
207 1.885302 8 H s 217 1.843508 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119536D-01
MO Center= -1.6D+00, 1.0D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.929826 7 C s 101 5.909505 4 C s
14 5.709249 1 C s 72 4.927763 3 C s
16 4.147841 1 C py 547 -3.975419 23 H s
73 -3.660197 3 C px 102 -2.922087 4 C px
45 2.717197 2 C py 190 2.694260 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192058D-01
MO Center= 2.0D-02, 1.1D+00, 9.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.219873 7 C s 217 -3.534260 9 H s
227 2.991912 10 H s 237 -2.938274 11 H s
191 2.142689 7 C pz 101 -2.044934 4 C s
131 2.030248 5 C px 75 2.021152 3 C pz
16 -1.822223 1 C py 74 -1.814698 3 C py
Vector 70 Occ=0.000000D+00 E= 1.251645D-01
MO Center= 1.6D+00, 3.8D-01, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.455340 11 H s 188 -3.993628 7 C s
131 3.751392 5 C px 132 -2.924682 5 C py
207 -2.894474 8 H s 217 2.777831 9 H s
286 2.304518 13 N s 547 2.288985 23 H s
103 2.229844 4 C py 133 1.736701 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.369723D-01
MO Center= -1.5D+00, 6.9D-01, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.589592 10 H s 547 3.846170 23 H s
75 -3.563255 3 C pz 16 2.899338 1 C py
217 -2.827148 9 H s 74 2.551831 3 C py
537 -2.401810 22 H s 188 -2.312868 7 C s
104 2.003574 4 C pz 189 1.780925 7 C px
Vector 72 Occ=0.000000D+00 E= 1.404520D-01
MO Center= 1.9D-01, 1.5D+00, -7.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.215652 10 H s 237 4.356028 11 H s
207 -4.305431 8 H s 547 -3.975942 23 H s
189 3.129534 7 C px 73 -3.092334 3 C px
131 -2.999900 5 C px 188 -2.521979 7 C s
132 2.488124 5 C py 16 2.334322 1 C py
Vector 73 Occ=0.000000D+00 E= 1.458405D-01
MO Center= -2.5D-01, 5.6D-01, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.460318 9 H s 227 -2.462246 10 H s
191 -2.287521 7 C pz 207 -2.133167 8 H s
188 -1.758877 7 C s 17 1.645779 1 C pz
44 1.641346 2 C px 75 1.584858 3 C pz
257 1.535417 12 N s 537 1.322445 22 H s
Vector 74 Occ=0.000000D+00 E= 1.520858D-01
MO Center= 2.7D-02, 1.3D+00, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.728440 7 C s 257 7.538654 12 N s
44 7.368881 2 C px 16 5.714447 1 C py
315 5.451954 14 N s 43 -5.243691 2 C s
14 4.442038 1 C s 190 4.244606 7 C py
101 4.005685 4 C s 45 3.515693 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668925D-01
MO Center= 2.8D-01, -1.7D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.260051 13 N s 103 -9.175580 4 C py
161 -3.898903 6 C py 45 -3.581831 2 C py
237 -2.581184 11 H s 160 -2.541553 6 C px
132 2.294872 5 C py 72 2.248741 3 C s
131 2.219277 5 C px 97 2.150154 4 C s
Vector 76 Occ=0.000000D+00 E= 1.781907D-01
MO Center= 8.6D-01, 3.1D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.942591 7 C s 16 -8.381925 1 C py
101 -7.681151 4 C s 14 -7.134063 1 C s
44 -5.777019 2 C px 315 5.422685 14 N s
72 -4.764038 3 C s 160 -4.734411 6 C px
190 -4.441416 7 C py 74 -3.902287 3 C py
Vector 77 Occ=0.000000D+00 E= 1.814073D-01
MO Center= -3.3D-02, 1.6D-01, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.468353 7 C s 16 11.674779 1 C py
160 -10.466875 6 C px 45 9.390086 2 C py
14 9.276673 1 C s 257 -9.267403 12 N s
101 8.845818 4 C s 15 8.052471 1 C px
44 -7.609888 2 C px 102 -6.611418 4 C px
Vector 78 Occ=0.000000D+00 E= 1.868499D-01
MO Center= -6.4D-02, 9.3D-01, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.729641 7 C s 16 -7.954116 1 C py
44 -7.297151 2 C px 101 -7.086364 4 C s
14 -6.772026 1 C s 45 -4.461440 2 C py
160 -4.428931 6 C px 190 -4.236395 7 C py
315 4.044137 14 N s 72 -3.627810 3 C s
Vector 79 Occ=0.000000D+00 E= 1.936720D-01
MO Center= 1.7D-01, 3.9D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.794269 7 C s 14 11.881758 1 C s
101 10.980725 4 C s 16 10.198553 1 C py
45 7.705636 2 C py 190 7.591561 7 C py
286 -7.168495 13 N s 72 6.627845 3 C s
17 -6.570661 1 C pz 46 6.487801 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.981128D-01
MO Center= 7.1D-02, 8.9D-01, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.549590 4 C py 460 -3.124735 19 O s
315 3.052218 14 N s 547 -2.836600 23 H s
191 2.715199 7 C pz 237 -2.477130 11 H s
227 2.222198 10 H s 16 -2.185917 1 C py
373 -2.142936 16 O s 286 -1.968071 13 N s
Vector 81 Occ=0.000000D+00 E= 2.081971D-01
MO Center= -7.1D-01, 1.1D+00, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.119613 3 C px 14 5.662204 1 C s
101 5.462353 4 C s 72 5.431715 3 C s
188 -5.128411 7 C s 207 -4.980728 8 H s
547 -4.106612 23 H s 46 -3.901476 2 C pz
130 3.695231 5 C s 190 3.656076 7 C py
Vector 82 Occ=0.000000D+00 E= 2.155928D-01
MO Center= -1.3D+00, -7.1D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.008103 3 C px 547 7.616605 23 H s
286 -4.016435 13 N s 207 -3.704164 8 H s
189 3.427019 7 C px 257 -3.387365 12 N s
15 -3.234510 1 C px 72 -2.651390 3 C s
101 -2.632906 4 C s 103 -2.308212 4 C py
Vector 83 Occ=0.000000D+00 E= 2.173316D-01
MO Center= 1.2D-01, 1.5D+00, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.017310 7 C s 101 10.859914 4 C s
16 10.396796 1 C py 74 10.357168 3 C py
14 9.763374 1 C s 72 6.546967 3 C s
43 -6.279596 2 C s 44 5.658809 2 C px
217 5.259173 9 H s 286 -4.482896 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206599D-01
MO Center= -4.7D-01, -1.4D-01, -2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.234138 7 C s 102 8.682153 4 C px
160 8.373049 6 C px 257 7.955005 12 N s
315 -7.664798 14 N s 14 -7.513333 1 C s
101 -7.097872 4 C s 45 -6.963280 2 C py
72 -6.502493 3 C s 16 -5.385360 1 C py
Vector 85 Occ=0.000000D+00 E= 2.232127D-01
MO Center= 4.4D-01, 9.9D-01, -8.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.083408 7 C s 44 -9.097459 2 C px
257 -8.486122 12 N s 315 5.631673 14 N s
344 5.542861 15 O s 227 -4.517901 10 H s
160 -4.309817 6 C px 489 -4.181321 20 O s
15 3.539992 1 C px 74 -3.397615 3 C py
Vector 86 Occ=0.000000D+00 E= 2.308790D-01
MO Center= 1.5D+00, -7.5D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.208104 11 H s 131 7.179085 5 C px
103 5.431420 4 C py 132 -5.372168 5 C py
73 4.754955 3 C px 133 4.530192 5 C pz
286 3.769244 13 N s 162 -2.591563 6 C pz
130 2.207692 5 C s 547 2.032248 23 H s
Vector 87 Occ=0.000000D+00 E= 2.361785D-01
MO Center= 3.4D-01, 1.1D+00, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.633546 7 C s 14 -11.278236 1 C s
101 -11.207878 4 C s 16 -11.066362 1 C py
227 8.615526 10 H s 74 -8.379684 3 C py
190 -8.048961 7 C py 72 -7.995928 3 C s
15 -7.462940 1 C px 315 5.956537 14 N s
Vector 88 Occ=0.000000D+00 E= 2.404481D-01
MO Center= 6.6D-01, 1.9D-01, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.888280 7 C s 237 -6.176673 11 H s
131 5.656513 5 C px 14 5.327981 1 C s
489 -4.763806 20 O s 286 3.959677 13 N s
191 -3.837658 7 C pz 373 3.736032 16 O s
315 3.691407 14 N s 101 3.518504 4 C s
Vector 89 Occ=0.000000D+00 E= 2.445859D-01
MO Center= -5.8D-01, -7.5D-01, -1.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.398314 7 C s 257 7.245295 12 N s
344 -7.017462 15 O s 45 6.270481 2 C py
101 5.372342 4 C s 431 -5.170804 18 O s
14 5.168012 1 C s 44 4.807479 2 C px
16 4.696550 1 C py 75 -4.046160 3 C pz
Vector 90 Occ=0.000000D+00 E= 2.473325D-01
MO Center= -4.7D-01, -2.4D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -11.941273 3 C pz 188 -11.694182 7 C s
16 10.626254 1 C py 74 9.127826 3 C py
101 6.198479 4 C s 315 6.154219 14 N s
547 5.712657 23 H s 46 5.636252 2 C pz
286 5.447055 13 N s 104 5.324819 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.515312D-01
MO Center= 1.8D-01, -1.6D-01, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.494207 7 C s 45 17.017397 2 C py
286 14.403735 13 N s 103 11.681993 4 C py
101 11.017889 4 C s 14 10.687599 1 C s
257 -9.496930 12 N s 315 -8.795544 14 N s
190 8.245255 7 C py 16 6.354987 1 C py
Vector 92 Occ=0.000000D+00 E= 2.572753D-01
MO Center= -8.5D-02, 9.7D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.461417 8 H s 188 -6.883434 7 C s
257 6.802189 12 N s 16 6.149404 1 C py
46 5.386543 2 C pz 189 5.174211 7 C px
75 -4.269201 3 C pz 44 4.222084 2 C px
191 -4.203267 7 C pz 132 3.975891 5 C py
Vector 93 Occ=0.000000D+00 E= 2.599203D-01
MO Center= 3.7D-01, 9.0D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.739446 7 C s 16 17.274962 1 C py
101 9.169157 4 C s 74 9.037750 3 C py
14 8.151783 1 C s 227 7.223147 10 H s
43 -7.173121 2 C s 132 7.162062 5 C py
161 -7.127869 6 C py 315 5.827807 14 N s
Vector 94 Occ=0.000000D+00 E= 2.673316D-01
MO Center= 1.6D-01, 2.7D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.774623 14 N s 373 7.382498 16 O s
259 -6.591939 12 N py 286 5.044591 13 N s
344 -4.887023 15 O s 103 4.360590 4 C py
74 -4.276347 3 C py 162 -3.992557 6 C pz
133 3.979865 5 C pz 16 -3.914102 1 C py
Vector 95 Occ=0.000000D+00 E= 2.744449D-01
MO Center= 4.8D-01, 1.0D+00, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.097338 7 C s 315 9.360759 14 N s
74 7.040973 3 C py 16 6.123032 1 C py
73 -5.905452 3 C px 43 -5.191511 2 C s
287 -5.175453 13 N px 160 -4.951860 6 C px
101 4.887817 4 C s 431 -4.760721 18 O s
Vector 96 Occ=0.000000D+00 E= 2.784137D-01
MO Center= 4.3D-01, 5.1D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.639083 7 C s 45 -7.072427 2 C py
131 6.271102 5 C px 489 -6.162807 20 O s
402 -6.124154 17 O s 287 5.919175 13 N px
317 -5.774198 14 N py 16 -5.447109 1 C py
237 -5.245866 11 H s 460 5.083489 19 O s
Vector 97 Occ=0.000000D+00 E= 2.810653D-01
MO Center= 1.1D-01, 1.2D-01, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.808600 7 C s 315 -14.135915 14 N s
257 -11.396479 12 N s 160 10.371303 6 C px
45 -8.096551 2 C py 14 -7.152178 1 C s
16 -7.016223 1 C py 43 6.541850 2 C s
287 -6.332471 13 N px 489 6.077967 20 O s
Vector 98 Occ=0.000000D+00 E= 2.898546D-01
MO Center= 4.3D-01, 6.3D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -13.423014 1 C py 315 -11.710759 14 N s
161 11.681364 6 C py 188 9.539812 7 C s
460 8.714335 19 O s 257 -8.429194 12 N s
43 8.168114 2 C s 317 -8.016644 14 N py
74 -7.117900 3 C py 132 -6.409409 5 C py
Vector 99 Occ=0.000000D+00 E= 2.922248D-01
MO Center= -8.3D-02, 4.5D-01, 2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.660086 7 C s 257 -9.346401 12 N s
15 -8.901282 1 C px 102 7.405651 4 C px
161 -6.871691 6 C py 14 -6.642606 1 C s
344 5.805774 15 O s 160 5.743996 6 C px
103 -5.102019 4 C py 131 -5.090160 5 C px
Vector 100 Occ=0.000000D+00 E= 2.994301D-01
MO Center= 2.0D-01, 1.2D+00, 7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.648016 7 C s 16 18.309510 1 C py
315 12.571966 14 N s 74 11.515743 3 C py
43 -10.024085 2 C s 257 9.721461 12 N s
101 9.591108 4 C s 44 9.553818 2 C px
17 9.325634 1 C pz 14 8.367841 1 C s
Vector 101 Occ=0.000000D+00 E= 2.999424D-01
MO Center= 1.1D-01, 1.0D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.148711 7 C s 45 -6.934122 2 C py
286 5.474879 13 N s 17 -4.960182 1 C pz
46 4.536407 2 C pz 14 -4.210037 1 C s
257 3.696651 12 N s 190 -3.470764 7 C py
131 3.459368 5 C px 227 3.331411 10 H s
Vector 102 Occ=0.000000D+00 E= 3.028729D-01
MO Center= -7.3D-02, -2.5D-01, -6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.610558 7 C s 286 -18.560950 13 N s
103 -14.476240 4 C py 14 11.475017 1 C s
16 9.961209 1 C py 44 9.680799 2 C px
17 -8.824607 1 C pz 101 8.731797 4 C s
132 8.390158 5 C py 257 8.348721 12 N s
Vector 103 Occ=0.000000D+00 E= 3.111224D-01
MO Center= 5.5D-01, 6.4D-02, 6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.838706 7 C s 14 -16.441183 1 C s
16 -16.125377 1 C py 44 -15.947443 2 C px
101 -15.527627 4 C s 315 13.058699 14 N s
160 -12.543723 6 C px 72 -11.496975 3 C s
45 -10.310573 2 C py 190 -9.259487 7 C py
Vector 104 Occ=0.000000D+00 E= 3.152073D-01
MO Center= -7.7D-02, 2.5D-01, 1.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.944366 7 C s 74 -14.832370 3 C py
101 -12.493685 4 C s 14 -12.443783 1 C s
44 -12.423162 2 C px 286 11.972755 13 N s
16 -11.197038 1 C py 73 9.174970 3 C px
257 -9.105968 12 N s 402 -8.862450 17 O s
Vector 105 Occ=0.000000D+00 E= 3.172218D-01
MO Center= 2.2D-01, 2.9D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -21.130557 6 C px 315 20.262998 14 N s
257 -17.526311 12 N s 44 -15.781673 2 C px
286 -12.178829 13 N s 15 9.821853 1 C px
188 -9.723376 7 C s 161 -9.226411 6 C py
45 9.129623 2 C py 103 -8.972492 4 C py
Vector 106 Occ=0.000000D+00 E= 3.262694D-01
MO Center= -1.5D-01, 2.0D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.581656 7 C s 45 18.451618 2 C py
103 14.084282 4 C py 101 12.269888 4 C s
16 11.440036 1 C py 14 11.268662 1 C s
257 -10.697330 12 N s 286 10.283098 13 N s
15 8.863113 1 C px 161 8.388988 6 C py
Vector 107 Occ=0.000000D+00 E= 3.273239D-01
MO Center= -4.5D-01, -6.6D-02, -9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.744312 7 C s 103 11.065212 4 C py
257 -10.143933 12 N s 45 9.630005 2 C py
101 7.854751 4 C s 161 7.665139 6 C py
15 7.584412 1 C px 132 -7.398985 5 C py
317 -7.241064 14 N py 286 6.648613 13 N s
Vector 108 Occ=0.000000D+00 E= 3.330401D-01
MO Center= -9.3D-02, -2.2D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.650838 12 N s 160 -7.938357 6 C px
44 -7.734564 2 C px 315 6.912025 14 N s
188 -6.781341 7 C s 132 6.078121 5 C py
287 5.996620 13 N px 45 4.726167 2 C py
402 -4.659986 17 O s 16 4.606653 1 C py
Vector 109 Occ=0.000000D+00 E= 3.398553D-01
MO Center= -3.2D-01, -6.1D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.986140 7 C s 257 10.381612 12 N s
16 -10.202989 1 C py 315 9.236336 14 N s
101 -8.963738 4 C s 103 -8.112961 4 C py
14 -7.361963 1 C s 72 -6.862065 3 C s
286 -6.654530 13 N s 160 -5.629764 6 C px
Vector 110 Occ=0.000000D+00 E= 3.415921D-01
MO Center= -2.0D-01, 1.7D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -7.485764 14 N s 188 7.195428 7 C s
257 -6.956841 12 N s 43 4.775792 2 C s
16 -4.663532 1 C py 44 -3.513579 2 C px
161 3.417623 6 C py 160 3.344472 6 C px
460 2.809389 19 O s 17 2.497652 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.465440D-01
MO Center= 5.3D-01, -2.2D-01, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.137379 7 C s 16 -15.681159 1 C py
286 -14.195477 13 N s 45 -10.564071 2 C py
101 -10.512377 4 C s 103 -9.712336 4 C py
14 -9.194475 1 C s 44 -8.397456 2 C px
43 7.441024 2 C s 190 -6.963354 7 C py
Vector 112 Occ=0.000000D+00 E= 3.520499D-01
MO Center= -9.7D-02, -3.8D-01, 7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.731620 7 C s 44 -12.374255 2 C px
15 12.357939 1 C px 45 11.880355 2 C py
257 -9.583218 12 N s 160 -9.082467 6 C px
103 6.934168 4 C py 14 6.108436 1 C s
190 5.821074 7 C py 101 5.566874 4 C s
Vector 113 Occ=0.000000D+00 E= 3.576256D-01
MO Center= 2.1D-01, 3.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.902931 7 C s 286 7.665286 13 N s
44 6.185895 2 C px 101 5.922814 4 C s
45 5.915014 2 C py 103 5.203311 4 C py
16 5.159890 1 C py 17 -4.929962 1 C pz
14 4.852629 1 C s 162 4.347519 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.662970D-01
MO Center= 3.2D-01, 1.6D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.547746 1 C py 162 5.893826 6 C pz
73 5.697911 3 C px 17 -5.109065 1 C pz
188 -4.538328 7 C s 286 -4.488292 13 N s
102 -3.702145 4 C px 287 3.563703 13 N px
431 3.395347 18 O s 133 -3.359884 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.673727D-01
MO Center= -1.5D-02, -1.0D-01, 8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.287681 7 C s 16 16.531998 1 C py
101 12.378062 4 C s 14 10.877802 1 C s
72 8.765741 3 C s 74 8.696853 3 C py
15 8.642197 1 C px 43 -6.941223 2 C s
190 5.908433 7 C py 102 -5.693508 4 C px
Vector 116 Occ=0.000000D+00 E= 3.739498D-01
MO Center= -5.3D-01, 7.4D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -7.699957 2 C px 257 -6.446339 12 N s
286 -6.065024 13 N s 131 -4.804800 5 C px
15 4.455523 1 C px 317 -4.015711 14 N py
489 -3.990551 20 O s 315 3.802113 14 N s
547 -3.750970 23 H s 258 3.750739 12 N px
Vector 117 Occ=0.000000D+00 E= 3.789561D-01
MO Center= -2.3D-01, -1.1D-01, 2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.309649 7 C s 16 -12.191289 1 C py
101 -9.212126 4 C s 74 -7.722427 3 C py
75 6.982983 3 C pz 72 -6.851104 3 C s
14 -6.800366 1 C s 315 -5.776837 14 N s
102 4.639838 4 C px 43 4.223690 2 C s
Vector 118 Occ=0.000000D+00 E= 3.795177D-01
MO Center= 9.4D-01, -2.9D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.095297 7 C s 14 -19.806140 1 C s
101 -19.418026 4 C s 16 -18.635478 1 C py
45 -14.121420 2 C py 72 -12.694323 3 C s
190 -10.563578 7 C py 315 8.196583 14 N s
130 -8.008454 5 C s 74 -7.626952 3 C py
Vector 119 Occ=0.000000D+00 E= 3.878017D-01
MO Center= -9.8D-02, 2.1D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.088075 7 C s 132 8.589767 5 C py
74 -7.948581 3 C py 16 -7.841606 1 C py
46 -7.261301 2 C pz 315 -7.161397 14 N s
103 -6.360831 4 C py 287 6.216105 13 N px
101 -5.710516 4 C s 286 -5.402555 13 N s
Vector 120 Occ=0.000000D+00 E= 3.957593D-01
MO Center= -4.7D-01, -2.0D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.595542 4 C py 160 -11.462873 6 C px
188 -11.104625 7 C s 132 10.678014 5 C py
161 -10.577403 6 C py 15 9.594867 1 C px
16 9.479881 1 C py 74 9.338687 3 C py
72 7.736260 3 C s 14 7.617067 1 C s
Vector 121 Occ=0.000000D+00 E= 4.005118D-01
MO Center= -3.8D-01, -3.3D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.026742 1 C px 188 11.343923 7 C s
16 -9.679761 1 C py 257 -9.160964 12 N s
160 8.011637 6 C px 72 -6.430935 3 C s
102 6.155064 4 C px 287 -5.639298 13 N px
131 -5.328218 5 C px 101 -5.254413 4 C s
Vector 122 Occ=0.000000D+00 E= 4.088242D-01
MO Center= 5.3D-01, 2.4D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.863799 7 C s 315 9.820700 14 N s
45 -9.079338 2 C py 259 7.531966 12 N py
14 -6.003792 1 C s 161 -5.889456 6 C py
101 -4.977756 4 C s 74 4.915124 3 C py
373 -4.774914 16 O s 68 -4.606822 3 C s
Vector 123 Occ=0.000000D+00 E= 4.122583D-01
MO Center= -5.3D-01, -1.4D-01, 6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.187112 14 N py 46 5.793576 2 C pz
260 -5.598448 12 N pz 259 -5.582516 12 N py
287 -5.513283 13 N px 45 5.468914 2 C py
132 -5.408848 5 C py 161 5.257109 6 C py
373 4.890536 16 O s 103 4.858011 4 C py
Vector 124 Occ=0.000000D+00 E= 4.152840D-01
MO Center= 3.0D-01, -1.9D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.283032 7 C s 45 -12.687569 2 C py
14 -10.574745 1 C s 103 -10.086897 4 C py
101 -9.126526 4 C s 132 8.879475 5 C py
72 -7.401437 3 C s 75 -6.294089 3 C pz
257 6.230349 12 N s 161 -6.030610 6 C py
Vector 125 Occ=0.000000D+00 E= 4.185556D-01
MO Center= 4.8D-01, 8.0D-02, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.753538 7 C s 15 -13.098201 1 C px
257 -9.846591 12 N s 16 -9.527104 1 C py
160 7.936897 6 C px 131 -7.205969 5 C px
14 -7.143616 1 C s 101 -6.172086 4 C s
43 6.108736 2 C s 73 -5.330509 3 C px
Vector 126 Occ=0.000000D+00 E= 4.222493D-01
MO Center= 1.2D-01, 4.1D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.242041 1 C py 188 9.733937 7 C s
287 -8.649612 13 N px 102 7.945130 4 C px
14 -7.257200 1 C s 72 -6.332870 3 C s
431 -5.935738 18 O s 74 -5.603852 3 C py
131 -5.532469 5 C px 101 -5.441935 4 C s
Vector 127 Occ=0.000000D+00 E= 4.289867D-01
MO Center= -3.5D-01, 1.3D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.887875 7 C s 257 -8.591776 12 N s
160 7.773250 6 C px 259 6.707190 12 N py
286 -6.506626 13 N s 72 6.440476 3 C s
101 6.238510 4 C s 104 -5.985752 4 C pz
132 -5.935847 5 C py 15 -5.265967 1 C px
Vector 128 Occ=0.000000D+00 E= 4.308596D-01
MO Center= -5.4D-01, -4.9D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 7.370203 13 N px 15 -7.289247 1 C px
431 4.533200 18 O s 317 4.463553 14 N py
44 4.439595 2 C px 316 -4.277313 14 N px
132 4.043730 5 C py 102 -4.041632 4 C px
315 4.015866 14 N s 188 -3.933486 7 C s
Vector 129 Occ=0.000000D+00 E= 4.337048D-01
MO Center= -2.8D-01, -6.3D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.222374 7 C s 104 6.760328 4 C pz
45 6.511964 2 C py 289 -5.274260 13 N pz
16 -4.883256 1 C py 103 4.340092 4 C py
46 -4.121825 2 C pz 286 -3.712741 13 N s
184 -3.613562 7 C s 132 -3.297683 5 C py
Vector 130 Occ=0.000000D+00 E= 4.407405D-01
MO Center= 6.0D-01, 4.4D-01, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.135414 7 C s 16 25.119364 1 C py
101 16.052823 4 C s 14 12.149562 1 C s
43 -11.834428 2 C s 74 9.302723 3 C py
45 8.566474 2 C py 72 7.894573 3 C s
162 7.817708 6 C pz 17 -6.648644 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.464454D-01
MO Center= -1.0D-02, 4.0D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.268298 1 C py 101 9.483497 4 C s
161 -7.720478 6 C py 131 -7.065774 5 C px
188 -6.368304 7 C s 257 6.230477 12 N s
43 -6.016161 2 C s 17 -5.948698 1 C pz
72 5.799643 3 C s 216 -5.300563 9 H s
Vector 132 Occ=0.000000D+00 E= 4.475851D-01
MO Center= 2.4D-01, -4.8D-01, -7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.969688 5 C px 44 -11.589408 2 C px
160 -11.484769 6 C px 287 9.998785 13 N px
102 -9.300256 4 C px 74 -9.299602 3 C py
188 8.590223 7 C s 257 -7.894392 12 N s
161 -7.050724 6 C py 73 6.378462 3 C px
Vector 133 Occ=0.000000D+00 E= 4.520562D-01
MO Center= -3.0D-01, -6.0D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -7.460714 6 C px 74 -6.284383 3 C py
45 5.844055 2 C py 17 -5.745492 1 C pz
286 5.717958 13 N s 316 5.612089 14 N px
162 5.104478 6 C pz 39 4.864237 2 C s
16 -4.697997 1 C py 133 -4.576144 5 C pz
Vector 134 Occ=0.000000D+00 E= 4.541747D-01
MO Center= -1.4D-01, 9.5D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.322345 7 C s 16 15.322714 1 C py
14 14.696081 1 C s 101 14.235314 4 C s
44 10.966838 2 C px 45 10.561915 2 C py
73 -8.206155 3 C px 259 -7.962776 12 N py
46 7.901807 2 C pz 43 -7.832994 2 C s
Vector 135 Occ=0.000000D+00 E= 4.570329D-01
MO Center= 3.2D-01, 1.3D+00, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.873424 7 C s 15 13.302586 1 C px
16 11.403202 1 C py 317 -10.498439 14 N py
101 8.621312 4 C s 14 7.867155 1 C s
460 7.573924 19 O s 489 -7.320973 20 O s
160 -6.907631 6 C px 103 6.557788 4 C py
Vector 136 Occ=0.000000D+00 E= 4.603967D-01
MO Center= -8.5D-03, -6.3D-01, 2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.160491 2 C px 15 -10.535588 1 C px
160 9.647557 6 C px 316 -6.383411 14 N px
45 -5.418059 2 C py 73 -5.130636 3 C px
258 -4.818100 12 N px 162 4.613348 6 C pz
75 -4.549792 3 C pz 104 4.018274 4 C pz
Vector 137 Occ=0.000000D+00 E= 4.697363D-01
MO Center= -1.9D-01, 8.8D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -16.054911 2 C py 103 -12.009031 4 C py
74 11.304360 3 C py 46 10.791519 2 C pz
161 -10.115138 6 C py 17 -9.433115 1 C pz
132 8.837281 5 C py 16 8.204867 1 C py
257 8.022543 12 N s 227 7.375934 10 H s
Vector 138 Occ=0.000000D+00 E= 4.711497D-01
MO Center= 1.7D-01, 1.7D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.577746 7 C s 16 12.599967 1 C py
101 10.166359 4 C s 45 9.077603 2 C py
14 8.078993 1 C s 131 -5.223105 5 C px
72 5.113193 3 C s 316 -5.073762 14 N px
97 -5.065936 4 C s 317 -5.024331 14 N py
Vector 139 Occ=0.000000D+00 E= 4.773925D-01
MO Center= 9.3D-02, -4.3D-01, -9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.157137 7 C s 16 8.507116 1 C py
316 7.321816 14 N px 257 7.126289 12 N s
402 -6.516878 17 O s 14 6.423576 1 C s
489 -5.865210 20 O s 101 5.644725 4 C s
44 5.634435 2 C px 132 5.540759 5 C py
Vector 140 Occ=0.000000D+00 E= 4.800808D-01
MO Center= 3.4D-01, -7.3D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -16.023079 5 C py 103 15.975922 4 C py
161 13.786871 6 C py 317 -10.900067 14 N py
74 -10.482775 3 C py 45 7.377475 2 C py
288 -7.033016 13 N py 489 -6.098664 20 O s
259 -5.571180 12 N py 188 -5.432727 7 C s
Vector 141 Occ=0.000000D+00 E= 4.883906D-01
MO Center= -3.7D-01, 2.9D-01, 4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.619623 14 N py 161 -8.367896 6 C py
257 -7.899433 12 N s 15 -7.407083 1 C px
45 7.381192 2 C py 259 -6.784493 12 N py
132 5.865082 5 C py 373 5.310223 16 O s
17 -4.855045 1 C pz 39 -4.703283 2 C s
Vector 142 Occ=0.000000D+00 E= 4.926818D-01
MO Center= 1.2D-01, -1.0D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -14.896311 4 C py 288 10.310947 13 N py
74 9.700354 3 C py 132 8.469796 5 C py
431 8.262265 18 O s 131 7.114718 5 C px
97 -6.737609 4 C s 188 -6.660875 7 C s
44 6.160497 2 C px 161 -5.974990 6 C py
Vector 143 Occ=0.000000D+00 E= 4.964843D-01
MO Center= -9.5D-01, 8.7D-01, -4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.728141 7 C s 15 -10.933361 1 C px
160 7.811673 6 C px 286 -6.182303 13 N s
402 5.915718 17 O s 191 5.649744 7 C pz
259 -5.649614 12 N py 10 -5.626370 1 C s
373 4.867932 16 O s 257 -4.765759 12 N s
Vector 144 Occ=0.000000D+00 E= 5.022556D-01
MO Center= -1.1D-01, -6.6D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -14.857150 2 C px 287 12.827602 13 N px
74 -11.412998 3 C py 15 10.839182 1 C px
102 -10.730757 4 C px 73 8.797972 3 C px
402 -7.654372 17 O s 160 -7.435817 6 C px
315 -6.919672 14 N s 45 6.281082 2 C py
center of mass
--------------
x = 0.05468263 y = -0.02756575 z = 0.03895439
moments of inertia (a.u.)
------------------
3791.977023803124 -139.086637835207 -653.895356317032
-139.086637835207 3579.217022748406 208.783913663223
-653.895356317032 208.783913663223 6595.126274076008
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.398768 -3.087477 -3.087477 5.776186
1 0 1 0 0.864481 -0.862174 -0.862174 2.588830
1 0 0 1 -0.240005 -1.500570 -1.500570 2.761136
2 2 0 0 -104.297828 -863.470698 -863.470698 1622.643567
2 1 1 0 -0.089238 -38.687087 -38.687087 77.284936
2 1 0 1 -4.840696 -170.666370 -170.666370 336.492044
2 0 2 0 -102.263918 -933.326860 -933.326860 1764.389803
2 0 1 1 0.097150 54.573173 54.573173 -109.049196
2 0 0 2 -75.251191 -140.473506 -140.473506 205.695820
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.389237 2.588474 -0.078614 -0.001523 0.000497 -0.000486
2 C -1.872147 1.309231 -0.361393 0.001289 -0.000186 -0.000470
3 C -2.134692 -1.495044 -0.706662 0.000236 -0.000506 0.000225
4 C 0.111202 -2.767431 0.371243 0.000041 0.000737 -0.000754
5 C 2.326728 -1.559867 0.766954 0.000255 0.000780 0.000164
6 C 2.548178 1.067491 0.439020 0.000999 -0.000727 0.000845
7 C 0.611351 5.378570 -0.524897 0.001173 0.000183 0.001161
8 H 2.300335 5.755014 -1.634334 -0.000329 -0.000235 -0.000689
9 H 0.818744 6.414140 1.242884 -0.000253 0.000112 -0.000245
10 H -1.048367 6.096360 -1.489922 0.000040 -0.000073 -0.000042
11 H 3.947226 -2.612343 1.418748 -0.000010 -0.000090 -0.000301
12 N -4.210571 2.590083 -0.609021 0.000564 0.001029 0.000656
13 N -0.097194 -5.384654 0.996302 0.000274 0.000162 0.000987
14 N 5.002368 2.078414 0.839521 -0.000778 0.000153 -0.000293
15 O -5.961188 1.416607 -1.643505 -0.000808 -0.000761 -0.000632
16 O -4.506079 4.731082 0.240245 -0.000175 -0.000448 0.000226
17 O 1.773328 -6.517583 1.772791 -0.000415 0.000062 -0.000120
18 O -2.172572 -6.389033 0.743661 -0.000232 -0.000462 -0.000301
19 O 5.277744 4.369820 1.142190 -0.000077 -0.000440 -0.000069
20 O 6.801564 0.600666 0.912874 0.000114 -0.000026 0.000113
21 O -2.358766 -2.154406 -3.324527 0.000331 0.000118 -0.000124
22 H -3.980530 -1.489365 -3.815016 -0.000380 0.000259 -0.000236
23 H -3.834819 -2.147641 0.267422 -0.000338 -0.000140 0.000383
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1117.27 |
----------------------------------------
| WALL | 0.29 | 1120.83 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -960.26130596 -6.8D-05 0.00126 0.00025 0.01496 0.06112 124094.4
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 1.38299 -0.00036
2 Stretch 1 6 1.42410 0.00054
3 Stretch 1 7 1.49984 0.00001
4 Stretch 2 3 1.50160 -0.00018
5 Stretch 2 12 1.41698 0.00026
6 Stretch 3 4 1.48027 -0.00041
7 Stretch 3 21 1.43349 0.00026
8 Stretch 3 23 1.09287 0.00050
9 Stretch 4 5 1.35156 0.00011
10 Stretch 4 13 1.42819 0.00039
11 Stretch 5 6 1.40602 -0.00075
12 Stretch 5 11 1.07913 -0.00006
13 Stretch 6 14 1.42047 -0.00083
14 Stretch 7 8 1.08774 0.00006
15 Stretch 7 9 1.08970 -0.00018
16 Stretch 7 10 1.08464 -0.00004
17 Stretch 12 15 1.24237 0.00126
18 Stretch 12 16 1.22884 -0.00031
19 Stretch 13 17 1.22802 -0.00040
20 Stretch 13 18 1.22739 0.00044
21 Stretch 14 19 1.23174 -0.00045
22 Stretch 14 20 1.23268 0.00011
23 Stretch 21 22 0.96319 0.00050
24 Bend 1 2 3 125.23628 0.00013
25 Bend 1 2 12 122.10747 0.00038
26 Bend 1 6 5 121.04763 0.00001
27 Bend 1 6 14 123.31995 -0.00007
28 Bend 1 7 8 109.24812 -0.00015
29 Bend 1 7 9 111.57815 0.00028
30 Bend 1 7 10 110.81888 -0.00014
31 Bend 2 1 6 115.99697 -0.00024
32 Bend 2 1 7 122.18267 0.00047
33 Bend 2 3 4 109.16843 -0.00003
34 Bend 2 3 21 111.45584 -0.00018
35 Bend 2 3 23 109.33294 0.00000
36 Bend 2 12 15 116.92605 -0.00020
37 Bend 2 12 16 121.22034 0.00015
38 Bend 3 2 12 112.37491 -0.00050
39 Bend 3 4 5 122.75830 0.00015
40 Bend 3 4 13 117.92713 -0.00018
41 Bend 3 21 22 104.19284 0.00008
42 Bend 4 3 21 109.15248 0.00021
43 Bend 4 3 23 109.60061 -0.00007
44 Bend 4 5 6 121.37925 -0.00003
45 Bend 4 5 11 119.65800 -0.00003
46 Bend 4 13 17 119.25399 0.00005
47 Bend 4 13 18 117.63184 0.00011
48 Bend 5 4 13 119.31359 0.00002
49 Bend 5 6 14 115.47988 0.00006
50 Bend 6 1 7 121.58642 -0.00024
51 Bend 6 5 11 118.91886 0.00006
52 Bend 6 14 19 119.88810 -0.00005
53 Bend 6 14 20 118.16118 0.00007
54 Bend 8 7 9 106.76748 0.00019
55 Bend 8 7 10 110.31005 -0.00009
56 Bend 9 7 10 108.03650 -0.00007
57 Bend 15 12 16 121.80948 0.00004
58 Bend 17 13 18 123.11141 -0.00015
59 Bend 19 14 20 121.94006 -0.00002
60 Bend 21 3 23 108.10737 0.00008
61 Torsion 1 2 3 4 24.28984 0.00006
62 Torsion 1 2 3 21 -96.36235 -0.00007
63 Torsion 1 2 3 23 144.17971 -0.00005
64 Torsion 1 2 12 15 157.32459 0.00000
65 Torsion 1 2 12 16 -25.04957 -0.00019
66 Torsion 1 6 5 4 6.28853 0.00001
67 Torsion 1 6 5 11 -171.29308 -0.00006
68 Torsion 1 6 14 19 11.40170 0.00002
69 Torsion 1 6 14 20 -169.76312 -0.00004
70 Torsion 2 1 6 5 -3.20289 0.00003
71 Torsion 2 1 6 14 -178.50817 -0.00002
72 Torsion 2 1 7 8 -135.16524 0.00031
73 Torsion 2 1 7 9 107.01480 0.00001
74 Torsion 2 1 7 10 -13.42255 0.00000
75 Torsion 2 3 4 5 -20.50298 -0.00001
76 Torsion 2 3 4 13 159.86033 -0.00008
77 Torsion 2 3 21 22 -68.16866 0.00005
78 Torsion 3 2 1 6 -13.51831 -0.00007
79 Torsion 3 2 1 7 161.00420 -0.00012
80 Torsion 3 2 12 15 -16.87993 -0.00007
81 Torsion 3 2 12 16 160.74591 -0.00026
82 Torsion 3 4 5 6 7.27512 -0.00002
83 Torsion 3 4 5 11 -175.16085 0.00006
84 Torsion 3 4 13 17 176.33148 0.00004
85 Torsion 3 4 13 18 -4.25379 0.00022
86 Torsion 4 3 2 12 -161.72121 0.00014
87 Torsion 4 3 21 22 171.16980 0.00007
88 Torsion 4 5 6 14 -178.05643 0.00005
89 Torsion 5 4 3 21 101.54816 -0.00012
90 Torsion 5 4 3 23 -140.22770 0.00006
91 Torsion 5 4 13 17 -3.31812 -0.00003
92 Torsion 5 4 13 18 176.09661 0.00015
93 Torsion 5 6 1 7 -177.76086 0.00004
94 Torsion 5 6 14 19 -164.14329 -0.00002
95 Torsion 5 6 14 20 14.69189 -0.00008
96 Torsion 6 1 2 12 173.04618 -0.00011
97 Torsion 6 1 7 8 39.05427 0.00026
98 Torsion 6 1 7 9 -78.76568 -0.00005
99 Torsion 6 1 7 10 160.79697 -0.00005
100 Torsion 6 5 4 13 -173.09302 0.00005
101 Torsion 7 1 2 12 -12.43131 -0.00016
102 Torsion 7 1 6 14 6.93386 -0.00001
103 Torsion 11 5 4 13 4.47101 0.00013
104 Torsion 11 5 6 14 4.36196 -0.00003
105 Torsion 12 2 3 21 77.62659 0.00002
106 Torsion 12 2 3 23 -41.83134 0.00003
107 Torsion 13 4 3 21 -78.08853 -0.00020
108 Torsion 13 4 3 23 40.13561 -0.00002
109 Torsion 22 21 3 23 52.01388 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.05957E-07
Largest S eigenvalue : 5.81712E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.06D-07 9.33D-07 1.04D-06 1.19D-06 3.03D-06 5.82D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 123060.3
Time prior to 1st pass: 123060.3
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685029
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2612125679 -2.23D+03 1.03D-04 7.89D-04123423.0
d= 0,ls=0.0,diis 2 -960.2613331451 -1.21D-04 1.44D-05 1.51D-05123784.4
d= 0,ls=0.0,diis 3 -960.2613346864 -1.54D-06 5.81D-06 1.20D-05124144.7
d= 0,ls=0.0,diis 4 -960.2613354457 -7.59D-07 2.83D-06 4.55D-06124505.3
Total DFT energy = -960.261335445734
One electron energy = -3859.868439864088
Coulomb energy = 1747.043380903453
Exchange-Corr. energy = -120.217512920171
Nuclear repulsion energy = 1272.781236435071
Numeric. integr. density = 125.999949199048
Total iterative time = 1445.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011723D+01
MO Center= 3.2D-01, 2.8D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454894 7 C s
Vector 18 Occ=2.000000D+00 E=-1.143046D+00
MO Center= -2.4D+00, 1.4D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.386129 12 N s 365 -0.265277 16 O s
336 -0.252847 15 O s 369 -0.150285 16 O s
Vector 19 Occ=2.000000D+00 E=-1.142185D+00
MO Center= -1.5D-01, -3.0D+00, 5.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.387414 13 N s 423 0.261754 18 O s
394 0.256592 17 O s
Vector 20 Occ=2.000000D+00 E=-1.138684D+00
MO Center= 2.9D+00, 1.2D+00, 4.9D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391508 14 N s 452 0.263512 19 O s
481 0.261204 20 O s 456 0.151143 19 O s
Vector 21 Occ=2.000000D+00 E=-9.636947D-01
MO Center= -2.1D+00, 6.1D-01, -3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.310116 16 O s 336 -0.304178 15 O s
369 0.219892 16 O s 340 -0.215574 15 O s
510 -0.168344 21 O s
Vector 22 Occ=2.000000D+00 E=-9.608400D-01
MO Center= -4.4D-01, -2.5D+00, 4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.329480 17 O s 423 0.326916 18 O s
398 -0.236922 17 O s 427 0.232730 18 O s
279 -0.188592 13 N px
Vector 23 Occ=2.000000D+00 E=-9.558834D-01
MO Center= 3.0D+00, 1.2D+00, 5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356217 19 O s 481 -0.354926 20 O s
456 0.256323 19 O s 485 -0.251587 20 O s
309 0.194091 14 N py
Vector 24 Occ=2.000000D+00 E=-9.423096D-01
MO Center= -1.4D+00, -8.0D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.464808 21 O s 514 0.307480 21 O s
64 0.158530 3 C s 506 -0.157617 21 O s
Vector 25 Occ=2.000000D+00 E=-8.113613D-01
MO Center= 3.1D-01, 2.2D-01, 3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.239058 6 C s 6 -0.215314 1 C s
35 -0.194171 2 C s 122 -0.185954 5 C s
93 -0.177559 4 C s
Vector 26 Occ=2.000000D+00 E=-7.505801D-01
MO Center= -3.3D-01, -3.9D-01, 8.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.263637 4 C s 35 0.206916 2 C s
6 0.169116 1 C s 122 -0.166422 5 C s
Vector 27 Occ=2.000000D+00 E=-7.378738D-01
MO Center= 4.6D-01, 2.6D-01, 9.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251869 6 C s 35 -0.181010 2 C s
93 -0.152566 4 C s 315 -0.150001 14 N s
Vector 28 Occ=2.000000D+00 E=-6.697037D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295274 7 C s 6 0.220597 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325172D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207126 13 N s 307 -0.171105 14 N s
122 0.167849 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098702D-01
MO Center= -2.6D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318883 3 C s 122 -0.265443 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747719D-01
MO Center= 1.1D-01, 9.1D-01, -7.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279361 7 C s 6 0.218615 1 C s
278 0.151093 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991426D-01
MO Center= -4.5D-01, 1.1D+00, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.224584 12 N s 340 -0.203291 15 O s
336 -0.189028 15 O s 307 -0.182293 14 N s
369 -0.171550 16 O s 365 -0.168110 16 O s
35 -0.158140 2 C s 485 0.154607 20 O s
151 0.152348 6 C s 481 0.152232 20 O s
Vector 33 Occ=2.000000D+00 E=-4.903154D-01
MO Center= 1.9D-01, -1.2D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.179649 13 N s 456 0.170038 19 O s
307 -0.165340 14 N s 93 -0.163075 4 C s
452 0.159728 19 O s
Vector 34 Occ=2.000000D+00 E=-4.674118D-01
MO Center= 2.1D-01, -1.6D+00, 3.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.189876 17 O s 427 0.188480 18 O s
394 0.180326 17 O s 188 0.179947 7 C s
423 0.176819 18 O s 278 -0.174552 13 N s
280 0.168396 13 N py
Vector 35 Occ=2.000000D+00 E=-4.526123D-01
MO Center= -5.2D-01, 2.4D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.204946 7 C s
Vector 36 Occ=2.000000D+00 E=-4.403491D-01
MO Center= 1.2D+00, 2.0D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.374002 7 C s 16 -0.238353 1 C py
310 -0.226985 14 N pz 14 -0.152736 1 C s
101 -0.150669 4 C s
Vector 37 Occ=2.000000D+00 E=-4.349416D-01
MO Center= -8.1D-01, -8.2D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.223061 13 N pz 252 -0.196846 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.282231D-01
MO Center= 3.6D-01, 7.7D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.198854 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.245629D-01
MO Center= 4.2D-01, -2.6D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.152680 14 N px
Vector 40 Occ=2.000000D+00 E=-4.228248D-01
MO Center= -2.1D-01, 1.3D-01, -1.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.250610 7 C s 340 0.174369 15 O s
250 0.168687 12 N px
Vector 41 Occ=2.000000D+00 E=-4.136923D-01
MO Center= 3.8D-02, -6.2D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.174232 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.088748D-01
MO Center= -1.3D+00, -5.3D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.183404 3 C s 251 -0.165777 12 N py
Vector 43 Occ=2.000000D+00 E=-4.061990D-01
MO Center= 8.9D-01, -6.5D-01, 3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.147841 14 N py 427 0.147108 18 O s
456 0.143130 19 O s
Vector 44 Occ=2.000000D+00 E=-3.836557D-01
MO Center= 6.5D-01, 5.2D-01, 9.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.142830 1 C s 182 -0.142794 7 C py
188 0.131907 7 C s 124 -0.131553 5 C py
Vector 45 Occ=2.000000D+00 E=-3.751410D-01
MO Center= -4.5D-01, 8.7D-03, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147335 3 C py
Vector 46 Occ=2.000000D+00 E=-3.325830D-01
MO Center= 3.8D-01, 2.5D+00, -3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241821 7 C pz 215 0.210832 9 H s
179 0.166053 7 C pz 187 0.156967 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203387D-01
MO Center= -3.7D-02, 1.3D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.156989 21 O pz 123 0.151949 5 C px
181 0.150336 7 C px
Vector 48 Occ=2.000000D+00 E=-3.055025D-01
MO Center= 5.4D-02, 1.1D+00, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.206345 1 C py 182 0.169198 7 C py
188 -0.161596 7 C s
Vector 49 Occ=2.000000D+00 E=-2.936673D-01
MO Center= 1.4D-01, 1.4D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.180154 7 C px 225 0.175615 10 H s
Vector 50 Occ=2.000000D+00 E=-2.667312D-01
MO Center= -5.3D-01, -4.0D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.174935 21 O s 511 0.164827 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490959D-01
MO Center= 3.8D-01, 1.5D-03, -5.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.183856 5 C pz 154 0.180295 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.207620D-01
MO Center= -5.9D-01, 5.4D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.193064 16 O px 370 -0.178670 16 O px
337 -0.167008 15 O px 257 0.158611 12 N s
453 0.156200 19 O px
Vector 53 Occ=2.000000D+00 E=-2.121612D-01
MO Center= -1.4D+00, -2.0D-01, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.211385 16 O pz 339 0.207185 15 O pz
372 -0.193354 16 O pz 343 0.192963 15 O pz
396 -0.173154 17 O py 400 -0.156501 17 O py
Vector 54 Occ=2.000000D+00 E=-2.102337D-01
MO Center= -8.5D-01, -7.1D-01, -4.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.211008 12 N s 188 0.205312 7 C s
396 0.162296 17 O py 426 -0.152822 18 O pz
44 0.151673 2 C px 45 -0.151563 2 C py
Vector 55 Occ=2.000000D+00 E=-2.078261D-01
MO Center= -4.5D-01, -2.5D+00, 4.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.267958 17 O pz 401 -0.243643 17 O pz
426 0.235716 18 O pz 430 0.213957 18 O pz
44 0.181062 2 C px 393 -0.180535 17 O pz
422 0.158011 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.063703D-01
MO Center= 2.3D+00, 7.6D-01, 4.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.270935 14 N s 484 -0.256095 20 O pz
488 -0.234298 20 O pz 455 0.195525 19 O pz
188 0.187699 7 C s 459 0.181367 19 O pz
160 0.177452 6 C px 480 -0.172560 20 O pz
453 -0.153597 19 O px
Vector 57 Occ=2.000000D+00 E=-2.030326D-01
MO Center= 1.8D+00, 9.1D-01, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.219128 19 O pz 459 0.201148 19 O pz
484 -0.185903 20 O pz 482 0.172849 20 O px
488 -0.169886 20 O pz 188 0.167393 7 C s
486 0.155202 20 O px
Vector 58 Occ=2.000000D+00 E=-1.932185D-01
MO Center= -1.5D+00, 2.2D-01, -4.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.268495 16 O px 370 -0.256650 16 O px
362 -0.181959 16 O px 338 -0.178806 15 O py
425 0.162687 18 O py 342 -0.161398 15 O py
429 0.152731 18 O py
Vector 59 Occ=2.000000D+00 E=-1.908507D-01
MO Center= -1.1D+00, -4.9D-01, -4.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.201908 21 O py 516 0.191954 21 O py
338 0.164084 15 O py
Vector 60 Occ=2.000000D+00 E=-1.832622D-01
MO Center= -1.6D-01, -1.7D+00, 2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.195608 13 N px 396 -0.194726 17 O py
400 -0.193849 17 O py 429 0.185836 18 O py
425 0.182706 18 O py 395 -0.169627 17 O px
431 0.165537 18 O s 132 0.163433 5 C py
402 -0.153045 17 O s
Vector 61 Occ=2.000000D+00 E=-1.810771D-01
MO Center= 2.2D+00, 9.5D-01, 2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.281372 19 O px 457 -0.274640 19 O px
483 0.247521 20 O py 487 0.219662 20 O py
449 -0.190832 19 O px 460 0.185772 19 O s
317 -0.182476 14 N py 479 0.169956 20 O py
Vector 62 Occ=2.000000D+00 E=-1.742152D-01
MO Center= -3.3D-01, -9.9D-02, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.176195 2 C pz 516 -0.175722 21 O py
512 -0.172368 21 O py 9 -0.170735 1 C pz
96 0.159373 4 C pz 188 -0.158276 7 C s
Vector 63 Occ=2.000000D+00 E=-1.100524D-01
MO Center= 1.8D-01, 6.5D-02, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219474 6 C pz 158 -0.215592 6 C pz
38 0.195135 2 C pz 42 0.185944 2 C pz
96 0.168128 4 C pz 100 0.162110 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.800097D-02
MO Center= -8.0D-01, 6.8D-02, 4.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.216930 12 N pz 13 0.216554 1 C pz
252 -0.193032 12 N pz 9 0.190053 1 C pz
227 -0.181311 10 H s 129 -0.170491 5 C pz
285 0.165078 13 N pz 372 0.164252 16 O pz
343 0.158646 15 O pz 17 0.152805 1 C pz
Vector 65 Occ=0.000000D+00 E= 3.127876D-02
MO Center= 1.2D+00, -9.2D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.831316 7 C s 16 -0.530118 1 C py
101 -0.329178 4 C s 74 -0.327366 3 C py
547 -0.285586 23 H s 314 0.281004 14 N pz
14 -0.274883 1 C s 310 0.245854 14 N pz
43 0.224524 2 C s 45 -0.220596 2 C py
Vector 66 Occ=0.000000D+00 E= 8.332207D-02
MO Center= -5.5D-02, -4.7D-02, -8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.709038 3 C pz 537 0.669376 22 H s
227 0.669365 10 H s 104 -0.563958 4 C pz
44 0.542817 2 C px 188 -0.387210 7 C s
547 -0.372306 23 H s 189 0.362507 7 C px
257 0.341494 12 N s 289 0.293420 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.796062D-02
MO Center= 1.4D-01, 3.1D+00, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.522296 7 C s 101 -3.737601 4 C s
14 -3.403010 1 C s 16 -3.373021 1 C py
45 -3.349521 2 C py 43 2.930236 2 C s
74 -2.762483 3 C py 44 -2.613253 2 C px
207 -1.881469 8 H s 217 -1.846913 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119493D-01
MO Center= -1.6D+00, 1.1D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.912758 7 C s 101 5.941173 4 C s
14 5.683197 1 C s 72 4.911900 3 C s
16 4.137268 1 C py 547 -3.977950 23 H s
73 -3.672191 3 C px 102 -2.933510 4 C px
45 2.726711 2 C py 190 2.683738 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192339D-01
MO Center= 1.7D-02, 1.1D+00, 9.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.199533 7 C s 217 -3.524750 9 H s
227 2.996861 10 H s 237 -2.945947 11 H s
191 2.138930 7 C pz 101 -2.054266 4 C s
131 2.028477 5 C px 75 2.022193 3 C pz
16 -1.816087 1 C py 74 -1.812498 3 C py
Vector 70 Occ=0.000000D+00 E= 1.251751D-01
MO Center= 1.6D+00, 3.7D-01, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.463177 11 H s 188 -4.035886 7 C s
131 3.757519 5 C px 132 -2.926711 5 C py
207 -2.882162 8 H s 217 2.789683 9 H s
286 2.315906 13 N s 547 2.297552 23 H s
103 2.251685 4 C py 133 1.742077 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.370020D-01
MO Center= -1.5D+00, 6.9D-01, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.614982 10 H s 547 -3.833504 23 H s
75 3.561450 3 C pz 16 -2.900096 1 C py
217 2.822141 9 H s 74 -2.532494 3 C py
537 2.398318 22 H s 188 2.303478 7 C s
104 -2.003517 4 C pz 189 -1.798101 7 C px
Vector 72 Occ=0.000000D+00 E= 1.405161D-01
MO Center= 1.9D-01, 1.5D+00, -7.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.203582 10 H s 237 -4.331265 11 H s
207 4.327628 8 H s 547 3.978944 23 H s
189 -3.137049 7 C px 73 3.077414 3 C px
131 2.980057 5 C px 132 -2.478555 5 C py
188 2.476710 7 C s 16 -2.307711 1 C py
Vector 73 Occ=0.000000D+00 E= 1.458739D-01
MO Center= -2.6D-01, 5.6D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.472633 9 H s 227 2.486644 10 H s
191 2.298352 7 C pz 207 2.106181 8 H s
188 1.905890 7 C s 44 -1.685147 2 C px
17 -1.638637 1 C pz 75 -1.576450 3 C pz
257 -1.563847 12 N s 537 -1.316141 22 H s
Vector 74 Occ=0.000000D+00 E= 1.520808D-01
MO Center= 2.8D-02, 1.3D+00, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.682643 7 C s 257 -7.544900 12 N s
44 -7.359696 2 C px 16 -5.699738 1 C py
315 -5.451477 14 N s 43 5.260215 2 C s
14 -4.405992 1 C s 190 -4.227403 7 C py
101 -4.039255 4 C s 45 -3.514800 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668672D-01
MO Center= 2.7D-01, -1.7D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.275195 13 N s 103 -9.201954 4 C py
161 -3.896359 6 C py 45 -3.619793 2 C py
237 -2.598765 11 H s 160 -2.507616 6 C px
132 2.285243 5 C py 72 2.245272 3 C s
131 2.215912 5 C px 97 2.151825 4 C s
Vector 76 Occ=0.000000D+00 E= 1.781682D-01
MO Center= 8.6D-01, 3.1D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.857278 7 C s 16 8.346845 1 C py
101 7.697859 4 C s 14 7.086433 1 C s
44 5.797414 2 C px 315 -5.407888 14 N s
72 4.732040 3 C s 160 4.729969 6 C px
190 4.416899 7 C py 74 3.911836 3 C py
Vector 77 Occ=0.000000D+00 E= 1.814044D-01
MO Center= -3.0D-02, 1.6D-01, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.304900 7 C s 16 -11.591462 1 C py
160 10.494271 6 C px 45 -9.355494 2 C py
257 9.262273 12 N s 14 -9.190361 1 C s
101 -8.852373 4 C s 15 -8.055109 1 C px
44 7.617790 2 C px 102 6.637418 4 C px
Vector 78 Occ=0.000000D+00 E= 1.869048D-01
MO Center= -6.8D-02, 9.2D-01, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.675450 7 C s 16 7.969933 1 C py
44 7.257379 2 C px 101 7.114669 4 C s
14 6.735731 1 C s 45 4.452084 2 C py
160 4.377377 6 C px 190 4.217885 7 C py
315 -4.010557 14 N s 72 3.597773 3 C s
Vector 79 Occ=0.000000D+00 E= 1.937383D-01
MO Center= 1.7D-01, 3.9D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.722291 7 C s 14 11.824222 1 C s
101 11.047136 4 C s 16 10.161563 1 C py
45 7.710010 2 C py 190 7.573344 7 C py
286 -7.156262 13 N s 72 6.607548 3 C s
17 -6.556814 1 C pz 46 6.470837 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.981139D-01
MO Center= 7.3D-02, 9.0D-01, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.561944 4 C py 460 -3.118141 19 O s
315 3.059447 14 N s 547 -2.804615 23 H s
191 2.728184 7 C pz 237 -2.476597 11 H s
227 2.233391 10 H s 16 -2.187081 1 C py
373 -2.159644 16 O s 286 -1.974622 13 N s
Vector 81 Occ=0.000000D+00 E= 2.082515D-01
MO Center= -7.1D-01, 1.1D+00, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.190220 3 C px 14 -5.770296 1 C s
101 -5.610695 4 C s 72 -5.506551 3 C s
188 5.439090 7 C s 207 4.970600 8 H s
547 4.129559 23 H s 46 3.887285 2 C pz
130 -3.729450 5 C s 190 -3.715743 7 C py
Vector 82 Occ=0.000000D+00 E= 2.156140D-01
MO Center= -1.3D+00, -7.0D-02, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -7.957009 3 C px 547 -7.646168 23 H s
286 4.007218 13 N s 207 3.731366 8 H s
189 -3.432951 7 C px 257 3.343896 12 N s
15 3.237859 1 C px 72 2.592337 3 C s
101 2.532928 4 C s 103 2.311872 4 C py
Vector 83 Occ=0.000000D+00 E= 2.173752D-01
MO Center= 1.2D-01, 1.4D+00, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.539073 7 C s 101 10.769633 4 C s
74 10.357978 3 C py 16 10.254816 1 C py
14 9.543892 1 C s 72 6.394033 3 C s
43 -6.283827 2 C s 44 5.742947 2 C px
217 5.201300 9 H s 286 -4.475768 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206423D-01
MO Center= -4.6D-01, -9.7D-02, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.463035 7 C s 102 8.751240 4 C px
160 8.367673 6 C px 257 8.096416 12 N s
315 -7.694827 14 N s 14 -7.555422 1 C s
101 -7.224249 4 C s 45 -7.053590 2 C py
72 -6.543071 3 C s 16 -5.419916 1 C py
Vector 85 Occ=0.000000D+00 E= 2.232704D-01
MO Center= 4.6D-01, 9.9D-01, -8.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.308856 7 C s 44 -9.069500 2 C px
257 -8.467518 12 N s 315 5.607828 14 N s
344 5.499798 15 O s 227 -4.475856 10 H s
160 -4.250379 6 C px 489 -4.178198 20 O s
15 3.480368 1 C px 74 -3.381322 3 C py
Vector 86 Occ=0.000000D+00 E= 2.308666D-01
MO Center= 1.5D+00, -7.6D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.210281 11 H s 131 7.175026 5 C px
103 5.365399 4 C py 132 -5.364403 5 C py
73 4.762488 3 C px 133 4.547349 5 C pz
286 3.715707 13 N s 162 -2.630211 6 C pz
130 2.162763 5 C s 547 2.012336 23 H s
Vector 87 Occ=0.000000D+00 E= 2.361917D-01
MO Center= 3.5D-01, 1.1D+00, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.979788 7 C s 101 -11.426494 4 C s
14 -11.408281 1 C s 16 -11.145777 1 C py
227 8.653717 10 H s 74 -8.451507 3 C py
190 -8.165484 7 C py 72 -8.047587 3 C s
15 -7.568575 1 C px 45 -5.959469 2 C py
Vector 88 Occ=0.000000D+00 E= 2.403933D-01
MO Center= 6.5D-01, 1.8D-01, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.985698 7 C s 237 -6.155073 11 H s
131 5.617967 5 C px 14 5.305680 1 C s
489 -4.718316 20 O s 286 4.059055 13 N s
373 3.777996 16 O s 191 -3.772145 7 C pz
315 3.670415 14 N s 101 3.554103 4 C s
Vector 89 Occ=0.000000D+00 E= 2.445838D-01
MO Center= -5.6D-01, -7.5D-01, -7.2D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.063193 7 C s 257 7.309782 12 N s
344 -7.068073 15 O s 45 6.198207 2 C py
101 5.266316 4 C s 431 -5.117992 18 O s
14 5.043917 1 C s 44 4.835968 2 C px
16 4.547660 1 C py 259 -4.005692 12 N py
Vector 90 Occ=0.000000D+00 E= 2.474018D-01
MO Center= -4.9D-01, -2.4D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.042779 7 C s 75 12.025773 3 C pz
16 -10.787770 1 C py 74 -9.125831 3 C py
101 -6.388058 4 C s 315 -6.087349 14 N s
547 -5.722346 23 H s 46 -5.713078 2 C pz
286 -5.509603 13 N s 104 -5.340672 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.514657D-01
MO Center= 1.8D-01, -1.5D-01, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.395346 7 C s 45 -17.035052 2 C py
286 -14.458062 13 N s 103 -11.762028 4 C py
101 -11.036408 4 C s 14 -10.584886 1 C s
257 9.497794 12 N s 315 8.816351 14 N s
190 -8.213742 7 C py 16 -6.263926 1 C py
Vector 92 Occ=0.000000D+00 E= 2.573777D-01
MO Center= -8.7D-02, 9.9D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 7.471219 8 H s 188 6.963586 7 C s
257 -6.727643 12 N s 16 -6.043665 1 C py
46 -5.413628 2 C pz 189 -5.175979 7 C px
75 4.303656 3 C pz 44 -4.239648 2 C px
191 4.217428 7 C pz 160 -4.051354 6 C px
Vector 93 Occ=0.000000D+00 E= 2.600071D-01
MO Center= 3.8D-01, 9.0D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.852236 7 C s 16 17.355833 1 C py
101 9.293095 4 C s 74 9.058500 3 C py
14 8.175279 1 C s 227 7.234080 10 H s
43 -7.233679 2 C s 132 7.198681 5 C py
161 -7.140816 6 C py 315 5.747023 14 N s
Vector 94 Occ=0.000000D+00 E= 2.674416D-01
MO Center= 1.5D-01, 2.8D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.732353 14 N s 373 7.406347 16 O s
259 -6.634645 12 N py 286 5.053866 13 N s
344 -4.880650 15 O s 103 4.404573 4 C py
74 -4.357639 3 C py 16 -4.003418 1 C py
162 -3.974210 6 C pz 133 3.955351 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.745938D-01
MO Center= 5.0D-01, 9.8D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.293710 7 C s 315 9.537348 14 N s
74 7.158262 3 C py 16 6.303187 1 C py
73 -5.879656 3 C px 43 -5.327684 2 C s
160 -5.138220 6 C px 287 -5.134369 13 N px
101 5.006541 4 C s 431 -4.743360 18 O s
Vector 96 Occ=0.000000D+00 E= 2.784084D-01
MO Center= 4.4D-01, 5.0D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.499370 7 C s 45 7.024012 2 C py
131 -6.288100 5 C px 489 6.185519 20 O s
402 6.129106 17 O s 287 -5.924895 13 N px
317 5.818845 14 N py 16 5.400739 1 C py
237 5.258123 11 H s 460 -5.120253 19 O s
Vector 97 Occ=0.000000D+00 E= 2.810615D-01
MO Center= 1.1D-01, 1.2D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.713647 7 C s 315 14.125073 14 N s
257 11.453400 12 N s 160 -10.393371 6 C px
45 8.088350 2 C py 14 7.084151 1 C s
16 6.977184 1 C py 43 -6.566400 2 C s
287 6.399781 13 N px 489 -6.090610 20 O s
Vector 98 Occ=0.000000D+00 E= 2.898215D-01
MO Center= 4.2D-01, 6.4D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.402324 1 C py 161 -11.654392 6 C py
315 11.647179 14 N s 188 -9.589518 7 C s
460 -8.660890 19 O s 257 8.471739 12 N s
43 -8.164728 2 C s 317 7.976815 14 N py
74 7.091527 3 C py 132 6.403578 5 C py
Vector 99 Occ=0.000000D+00 E= 2.923512D-01
MO Center= -8.0D-02, 4.4D-01, 2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.252256 7 C s 257 9.271554 12 N s
15 8.838876 1 C px 102 -7.341847 4 C px
161 6.898720 6 C py 14 6.474772 1 C s
344 -5.779579 15 O s 160 -5.701354 6 C px
103 5.079170 4 C py 131 5.051965 5 C px
Vector 100 Occ=0.000000D+00 E= 2.995514D-01
MO Center= 1.7D-01, 1.2D+00, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.971309 7 C s 16 -18.283474 1 C py
315 -12.639358 14 N s 74 -11.376709 3 C py
101 -10.159710 4 C s 43 9.932097 2 C s
17 -9.865161 1 C pz 44 -9.612529 2 C px
257 -9.170845 12 N s 14 -9.148464 1 C s
Vector 101 Occ=0.000000D+00 E= 2.999464D-01
MO Center= 1.2D-01, 4.2D-02, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.629530 2 C py 286 -5.556561 13 N s
257 -5.165212 12 N s 161 4.326455 6 C py
46 -3.656129 2 C pz 131 -3.616772 5 C px
17 3.201218 1 C pz 227 -3.152497 10 H s
74 -2.948415 3 C py 188 -2.897203 7 C s
Vector 102 Occ=0.000000D+00 E= 3.029368D-01
MO Center= -6.8D-02, -2.6D-01, -6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.937957 7 C s 286 18.550439 13 N s
103 14.482627 4 C py 14 -11.207290 1 C s
44 -9.617614 2 C px 16 -9.594479 1 C py
17 8.982000 1 C pz 101 -8.566590 4 C s
257 -8.410266 12 N s 132 -8.343452 5 C py
Vector 103 Occ=0.000000D+00 E= 3.110449D-01
MO Center= 5.3D-01, 6.8D-02, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.389281 7 C s 14 16.718106 1 C s
16 16.324228 1 C py 101 15.856349 4 C s
44 15.828182 2 C px 315 -12.668155 14 N s
160 12.103272 6 C px 72 11.650631 3 C s
45 10.497776 2 C py 190 9.428143 7 C py
Vector 104 Occ=0.000000D+00 E= 3.153373D-01
MO Center= -7.5D-02, 2.3D-01, 9.9D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.225052 7 C s 74 -14.797887 3 C py
101 -12.292043 4 C s 44 -12.228585 2 C px
14 -12.026051 1 C s 286 11.611531 13 N s
16 -10.712612 1 C py 73 9.224583 3 C px
257 -9.016289 12 N s 402 -8.949664 17 O s
Vector 105 Occ=0.000000D+00 E= 3.172111D-01
MO Center= 2.1D-01, 2.9D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.281608 6 C px 315 -20.361343 14 N s
257 17.729835 12 N s 44 15.941242 2 C px
286 12.217001 13 N s 15 -10.118480 1 C px
188 9.792217 7 C s 45 -9.228376 2 C py
161 8.991826 6 C py 103 8.918528 4 C py
Vector 106 Occ=0.000000D+00 E= 3.262744D-01
MO Center= -1.8D-01, 1.7D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.535811 7 C s 45 -17.945475 2 C py
103 -13.657123 4 C py 101 -11.849706 4 C s
16 -11.112676 1 C py 14 -10.815205 1 C s
286 -10.152456 13 N s 257 10.037293 12 N s
15 -8.309280 1 C px 161 -8.054706 6 C py
Vector 107 Occ=0.000000D+00 E= 3.273409D-01
MO Center= -4.1D-01, -3.7D-02, -6.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.822457 7 C s 103 -11.801214 4 C py
45 -10.365215 2 C py 257 10.286865 12 N s
101 -8.245442 4 C s 161 -8.232592 6 C py
15 -7.763174 1 C px 317 7.645488 14 N py
132 7.602680 5 C py 286 -7.269378 13 N s
Vector 108 Occ=0.000000D+00 E= 3.328918D-01
MO Center= -8.6D-02, -2.2D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.685047 12 N s 160 8.064868 6 C px
44 7.796159 2 C px 188 7.011908 7 C s
315 -6.978323 14 N s 132 -6.016757 5 C py
287 -5.964471 13 N px 45 -4.827052 2 C py
15 -4.648304 1 C px 16 -4.636936 1 C py
Vector 109 Occ=0.000000D+00 E= 3.398497D-01
MO Center= -3.1D-01, -6.3D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.375417 7 C s 16 10.864270 1 C py
257 -10.509082 12 N s 101 9.577579 4 C s
315 -9.296880 14 N s 103 8.556422 4 C py
14 7.859142 1 C s 72 7.165102 3 C s
286 6.953204 13 N s 45 6.007429 2 C py
Vector 110 Occ=0.000000D+00 E= 3.416309D-01
MO Center= -1.9D-01, 1.7D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.440126 7 C s 315 7.402498 14 N s
257 6.779981 12 N s 43 -4.806589 2 C s
16 4.772860 1 C py 44 3.371977 2 C px
160 -3.357835 6 C px 161 -3.309780 6 C py
460 -2.740145 19 O s 17 -2.615934 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.465322D-01
MO Center= 5.2D-01, -1.8D-01, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.819791 7 C s 16 15.474148 1 C py
286 14.021433 13 N s 45 10.415609 2 C py
101 10.401060 4 C s 103 9.485231 4 C py
14 9.017373 1 C s 44 8.453618 2 C px
43 -7.474277 2 C s 190 6.888735 7 C py
Vector 112 Occ=0.000000D+00 E= 3.520197D-01
MO Center= -9.2D-02, -3.9D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.958164 7 C s 44 -12.533614 2 C px
15 12.342206 1 C px 45 11.663810 2 C py
257 -9.640545 12 N s 160 -9.179774 6 C px
103 6.702698 4 C py 14 5.807667 1 C s
190 5.662856 7 C py 101 5.262539 4 C s
Vector 113 Occ=0.000000D+00 E= 3.578009D-01
MO Center= 2.1D-01, 3.4D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.955680 7 C s 286 7.547696 13 N s
45 6.071229 2 C py 44 5.995916 2 C px
101 5.990274 4 C s 103 5.181539 4 C py
16 5.166816 1 C py 14 4.899164 1 C s
17 -4.860926 1 C pz 162 4.290685 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.663944D-01
MO Center= 3.4D-01, 1.8D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -7.170316 1 C py 162 -5.705625 6 C pz
188 5.644940 7 C s 73 -5.588164 3 C px
17 4.927087 1 C pz 286 4.471998 13 N s
102 4.021609 4 C px 287 -3.731927 13 N px
431 -3.484973 18 O s 133 3.399324 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.673998D-01
MO Center= -4.2D-02, -1.0D-01, 5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.119257 7 C s 16 -16.258604 1 C py
101 -12.358126 4 C s 14 -10.732966 1 C s
74 -8.806386 3 C py 72 -8.661142 3 C s
15 -8.558627 1 C px 43 6.960913 2 C s
190 -5.878658 7 C py 102 5.537155 4 C px
Vector 116 Occ=0.000000D+00 E= 3.741581D-01
MO Center= -5.4D-01, 5.0D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.513898 2 C px 257 6.683452 12 N s
286 6.321840 13 N s 131 4.759154 5 C px
15 -4.588429 1 C px 317 3.944975 14 N py
489 3.870629 20 O s 547 3.807596 23 H s
402 -3.697130 17 O s 258 -3.683943 12 N px
Vector 117 Occ=0.000000D+00 E= 3.789709D-01
MO Center= -2.2D-01, -1.1D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.316572 7 C s 16 11.610668 1 C py
101 8.783042 4 C s 74 7.427142 3 C py
75 -6.827305 3 C pz 72 6.540420 3 C s
14 6.337624 1 C s 315 5.724836 14 N s
102 -4.544074 4 C px 43 -4.090029 2 C s
Vector 118 Occ=0.000000D+00 E= 3.795953D-01
MO Center= 9.1D-01, -2.7D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -44.213762 7 C s 14 19.757064 1 C s
101 19.547563 4 C s 16 18.686882 1 C py
45 14.213835 2 C py 72 12.646831 3 C s
190 10.577035 7 C py 315 -8.279695 14 N s
130 7.973462 5 C s 74 7.642806 3 C py
Vector 119 Occ=0.000000D+00 E= 3.876294D-01
MO Center= -9.5D-02, 2.7D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.814306 7 C s 132 -8.500929 5 C py
16 8.238981 1 C py 74 8.188591 3 C py
46 7.363678 2 C pz 315 7.114945 14 N s
103 6.276133 4 C py 287 -6.169542 13 N px
101 6.123218 4 C s 44 5.438414 2 C px
Vector 120 Occ=0.000000D+00 E= 3.957075D-01
MO Center= -4.6D-01, -2.0D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.679869 4 C py 160 -11.344032 6 C px
188 -11.292291 7 C s 132 10.763238 5 C py
161 -10.575420 6 C py 15 9.523721 1 C px
16 9.498810 1 C py 74 9.346473 3 C py
72 7.769061 3 C s 14 7.709180 1 C s
Vector 121 Occ=0.000000D+00 E= 4.005579D-01
MO Center= -3.7D-01, -3.3D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.176652 1 C px 188 11.211083 7 C s
16 -9.537366 1 C py 257 -9.026974 12 N s
160 8.112669 6 C px 72 -6.429153 3 C s
102 6.114955 4 C px 287 -5.556186 13 N px
101 -5.288874 4 C s 131 -5.280815 5 C px
Vector 122 Occ=0.000000D+00 E= 4.088644D-01
MO Center= 5.1D-01, 2.3D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.830670 14 N s 188 9.715945 7 C s
45 -9.284019 2 C py 259 7.706982 12 N py
161 -6.113538 6 C py 14 -5.939188 1 C s
74 5.073640 3 C py 373 -4.957610 16 O s
101 -4.930022 4 C s 68 -4.594211 3 C s
Vector 123 Occ=0.000000D+00 E= 4.124400D-01
MO Center= -5.2D-01, -1.5D-01, 7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.242828 14 N py 46 5.699463 2 C pz
259 -5.592134 12 N py 45 5.570152 2 C py
287 -5.558686 13 N px 260 -5.542332 12 N pz
132 -5.529752 5 C py 161 5.365933 6 C py
103 4.973057 4 C py 373 4.890404 16 O s
Vector 124 Occ=0.000000D+00 E= 4.151182D-01
MO Center= 3.2D-01, -2.0D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.269864 7 C s 45 12.656580 2 C py
14 10.513889 1 C s 103 10.017521 4 C py
101 9.145105 4 C s 132 -8.824232 5 C py
72 7.376751 3 C s 75 6.309935 3 C pz
257 -6.159745 12 N s 161 5.942797 6 C py
Vector 125 Occ=0.000000D+00 E= 4.184486D-01
MO Center= 4.8D-01, 9.7D-02, -2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.718408 7 C s 15 -13.180104 1 C px
257 -9.785527 12 N s 16 -9.415201 1 C py
160 7.947466 6 C px 131 -7.140254 5 C px
14 -7.102553 1 C s 101 -6.221889 4 C s
43 6.110942 2 C s 45 -5.359677 2 C py
Vector 126 Occ=0.000000D+00 E= 4.222368D-01
MO Center= 1.1D-01, 3.9D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.294049 1 C py 188 9.733668 7 C s
287 -8.850812 13 N px 102 8.087280 4 C px
14 -7.273474 1 C s 72 -6.338029 3 C s
431 -6.061479 18 O s 131 -5.741089 5 C px
74 -5.577515 3 C py 101 -5.446618 4 C s
Vector 127 Occ=0.000000D+00 E= 4.289351D-01
MO Center= -3.7D-01, 1.2D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.649408 12 N s 188 8.472064 7 C s
160 -7.765714 6 C px 259 -6.856633 12 N py
286 6.467652 13 N s 72 -6.458380 3 C s
101 -6.153502 4 C s 104 6.068820 4 C pz
132 5.782532 5 C py 15 5.314833 1 C px
Vector 128 Occ=0.000000D+00 E= 4.310242D-01
MO Center= -5.4D-01, -4.9D-01, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 7.527753 13 N px 15 -7.139517 1 C px
431 4.612788 18 O s 317 4.363545 14 N py
44 4.307906 2 C px 316 -4.204591 14 N px
102 -4.155255 4 C px 315 4.054757 14 N s
132 4.020616 5 C py 45 3.950663 2 C py
Vector 129 Occ=0.000000D+00 E= 4.337520D-01
MO Center= -2.7D-01, -6.6D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.229785 7 C s 104 6.717361 4 C pz
45 6.381035 2 C py 289 -5.299866 13 N pz
16 -4.772922 1 C py 103 4.352985 4 C py
46 -4.128159 2 C pz 286 -3.765544 13 N s
184 -3.583901 7 C s 132 -3.375742 5 C py
Vector 130 Occ=0.000000D+00 E= 4.407763D-01
MO Center= 6.0D-01, 4.4D-01, -9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.426601 7 C s 16 -25.225402 1 C py
101 -16.327133 4 C s 14 -12.247955 1 C s
43 11.899127 2 C s 74 -9.508209 3 C py
45 -8.632065 2 C py 72 -7.993246 3 C s
162 -7.839266 6 C pz 17 6.668249 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.464485D-01
MO Center= 1.2D-02, 4.4D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.363062 1 C py 101 9.575358 4 C s
161 -7.632651 6 C py 131 -7.162782 5 C px
188 -6.383511 7 C s 257 6.355402 12 N s
43 -6.094520 2 C s 17 -6.025607 1 C pz
72 5.755541 3 C s 216 -5.340883 9 H s
Vector 132 Occ=0.000000D+00 E= 4.475209D-01
MO Center= 2.5D-01, -4.8D-01, -6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.819987 5 C px 44 -11.358771 2 C px
160 -11.357239 6 C px 287 9.959442 13 N px
102 -9.254761 4 C px 74 -9.097762 3 C py
188 8.434946 7 C s 257 -7.692241 12 N s
161 -7.311176 6 C py 73 6.230928 3 C px
Vector 133 Occ=0.000000D+00 E= 4.521302D-01
MO Center= -3.4D-01, -6.0D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -7.375433 6 C px 74 -6.606255 3 C py
286 5.893602 13 N s 17 -5.587492 1 C pz
16 -5.572523 1 C py 316 5.512111 14 N px
45 5.330096 2 C py 162 5.324363 6 C pz
39 4.774143 2 C s 188 4.760669 7 C s
Vector 134 Occ=0.000000D+00 E= 4.541308D-01
MO Center= -1.1D-01, 9.5D-01, 9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.422829 7 C s 16 15.331735 1 C py
14 14.708721 1 C s 101 14.412284 4 C s
44 11.138169 2 C px 45 10.906619 2 C py
73 -8.457677 3 C px 259 -8.032330 12 N py
46 8.002136 2 C pz 43 -7.943949 2 C s
Vector 135 Occ=0.000000D+00 E= 4.570219D-01
MO Center= 3.2D-01, 1.3D+00, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.227226 7 C s 15 -13.394665 1 C px
16 -11.134788 1 C py 317 10.459089 14 N py
101 -8.466256 4 C s 14 -7.669834 1 C s
460 -7.576047 19 O s 489 7.326092 20 O s
160 7.087474 6 C px 316 -6.644782 14 N px
Vector 136 Occ=0.000000D+00 E= 4.602437D-01
MO Center= 9.7D-03, -6.2D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -11.177848 2 C px 15 10.658637 1 C px
160 -9.715068 6 C px 316 6.452360 14 N px
45 5.862338 2 C py 73 5.002550 3 C px
258 4.841576 12 N px 162 -4.513528 6 C pz
75 4.504164 3 C pz 104 -3.946889 4 C pz
Vector 137 Occ=0.000000D+00 E= 4.699212D-01
MO Center= -1.3D-01, 8.5D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.200961 2 C py 103 11.989416 4 C py
74 -11.624275 3 C py 46 -10.857274 2 C pz
161 10.064167 6 C py 17 9.475107 1 C pz
16 -9.210994 1 C py 132 -9.000502 5 C py
257 -7.944649 12 N s 227 -7.350599 10 H s
Vector 138 Occ=0.000000D+00 E= 4.711445D-01
MO Center= 1.0D-01, 1.9D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.803380 7 C s 16 11.761791 1 C py
45 10.349368 2 C py 101 10.289323 4 C s
14 8.208595 1 C s 131 -5.604978 5 C px
259 -5.322345 12 N py 317 -5.180210 14 N py
72 5.135554 3 C s 97 -5.015575 4 C s
Vector 139 Occ=0.000000D+00 E= 4.773009D-01
MO Center= 8.5D-02, -4.4D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.481779 7 C s 16 -8.784091 1 C py
316 -7.223411 14 N px 257 -7.026938 12 N s
402 6.521326 17 O s 14 -6.491263 1 C s
101 -5.832724 4 C s 132 -5.807516 5 C py
489 5.791382 20 O s 44 -5.636866 2 C px
Vector 140 Occ=0.000000D+00 E= 4.802001D-01
MO Center= 3.4D-01, -7.2D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.003071 5 C py 103 -15.959002 4 C py
161 -13.776065 6 C py 317 10.953265 14 N py
74 10.430721 3 C py 45 -7.308676 2 C py
288 7.054208 13 N py 489 6.160320 20 O s
259 5.563119 12 N py 188 5.492724 7 C s
Vector 141 Occ=0.000000D+00 E= 4.884175D-01
MO Center= -3.8D-01, 2.8D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.533725 14 N py 161 -8.218298 6 C py
257 -7.825488 12 N s 15 -7.512233 1 C px
45 7.508897 2 C py 259 -6.949943 12 N py
132 5.565258 5 C py 373 5.367618 16 O s
17 -4.846399 1 C pz 39 -4.744701 2 C s
Vector 142 Occ=0.000000D+00 E= 4.925348D-01
MO Center= 1.3D-01, -1.0D+00, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -14.882718 4 C py 288 10.319485 13 N py
74 9.660304 3 C py 132 8.500099 5 C py
431 8.191355 18 O s 131 6.978055 5 C px
97 -6.720252 4 C s 188 -6.474641 7 C s
44 6.249890 2 C px 161 -6.083221 6 C py
Vector 143 Occ=0.000000D+00 E= 4.967145D-01
MO Center= -9.5D-01, 8.7D-01, -4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.771732 7 C s 15 11.057844 1 C px
160 -7.956025 6 C px 286 6.251664 13 N s
402 -6.098365 17 O s 259 5.750697 12 N py
191 -5.717228 7 C pz 10 5.650691 1 C s
373 -4.865274 16 O s 257 4.762725 12 N s
Vector 144 Occ=0.000000D+00 E= 5.021865D-01
MO Center= -8.3D-02, -7.2D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -14.680626 2 C px 287 12.741493 13 N px
74 -11.416044 3 C py 102 -10.653739 4 C px
15 10.491816 1 C px 73 8.790614 3 C px
402 -7.495968 17 O s 160 -7.268514 6 C px
315 -6.900034 14 N s 45 6.322108 2 C py
center of mass
--------------
x = 0.05496851 y = -0.02733810 z = 0.03701024
moments of inertia (a.u.)
------------------
3793.156196370865 -138.367068013895 -655.677528443949
-138.367068013895 3578.262907548641 208.457421285283
-655.677528443949 208.457421285283 6598.818357287870
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.397753 -3.103523 -3.103523 5.809293
1 0 1 0 0.854518 -0.879854 -0.879854 2.614225
1 0 0 1 -0.232104 -1.385797 -1.385797 2.539490
2 2 0 0 -104.298209 -863.684574 -863.684574 1623.070938
2 1 1 0 -0.051113 -38.513651 -38.513651 76.976189
2 1 0 1 -4.849356 -171.112232 -171.112232 337.375108
2 0 2 0 -102.290758 -934.083354 -934.083354 1765.875949
2 0 1 1 0.103950 54.473315 54.473315 -108.842680
2 0 0 2 -75.217719 -139.999534 -139.999534 204.781349
Line search:
step= 1.00 grad=-3.8D-05 hess= 8.8D-06 energy= -960.261335 mode=downhill
new step= 2.17 predicted energy= -960.261348
--------
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 C 6.0000 0.20609612 1.37048691 -0.04173193
2 C 6.0000 -0.99275687 0.69409856 -0.19122360
3 C 6.0000 -1.13134327 -0.79067186 -0.37123463
4 C 6.0000 0.05828379 -1.46497658 0.19851108
5 C 6.0000 1.22979061 -0.82543015 0.40792411
6 C 6.0000 1.34728276 0.56625194 0.23132284
7 C 6.0000 0.32389175 2.84709263 -0.27670085
8 H 1.0000 1.22195701 3.04962956 -0.85580518
9 H 1.0000 0.43297302 3.38864803 0.66320549
10 H 1.0000 -0.55133823 3.23191596 -0.78803441
11 H 1.0000 2.08681393 -1.38094736 0.75638790
12 N 7.0000 -2.22809451 1.37299564 -0.32919874
13 N 7.0000 -0.04806871 -2.85147621 0.52086481
14 N 7.0000 2.64747456 1.10047093 0.44542761
15 O 8.0000 -3.15635597 0.74615099 -0.86413238
16 O 8.0000 -2.38062574 2.51417669 0.10021750
17 O 8.0000 0.94574491 -3.45127341 0.92155077
18 O 8.0000 -1.14699105 -3.38145627 0.39354376
19 O 8.0000 2.79508950 2.31337385 0.60850895
20 O 8.0000 3.59852440 0.31748961 0.48057133
21 O 8.0000 -1.25498071 -1.14458930 -1.75384826
22 H 1.0000 -2.11638865 -0.80251270 -2.00951272
23 H 1.0000 -2.02928631 -1.13357116 0.14784334
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7461691417
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8479878558 2.6440685878 2.2794550406
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.06568E-07
Largest S eigenvalue : 5.83330E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.07D-07 9.34D-07 1.04D-06 1.19D-06 3.02D-06 5.83D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 124509.6
Time prior to 1st pass: 124509.7
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685029
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2611796431 -2.23D+03 1.22D-04 1.09D-03124855.5
d= 0,ls=0.0,diis 2 -960.2613453499 -1.66D-04 1.82D-05 2.38D-05125217.5
d= 0,ls=0.0,diis 3 -960.2613449661 3.84D-07 9.75D-06 4.54D-05125579.7
Total DFT energy = -960.261344966142
One electron energy = -3859.800149661238
Coulomb energy = 1747.010555589637
Exchange-Corr. energy = -120.217920036262
Nuclear repulsion energy = 1272.746169141722
Numeric. integr. density = 125.999946643159
Total iterative time = 1070.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011695D+01
MO Center= 3.2D-01, 2.8D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454895 7 C s
Vector 18 Occ=2.000000D+00 E=-1.143029D+00
MO Center= -2.3D+00, 1.1D+00, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.375549 12 N s 365 0.257441 16 O s
336 0.246075 15 O s
Vector 19 Occ=2.000000D+00 E=-1.142501D+00
MO Center= -2.8D-01, -2.7D+00, 5.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.376517 13 N s 423 0.254805 18 O s
394 0.249156 17 O s
Vector 20 Occ=2.000000D+00 E=-1.138504D+00
MO Center= 2.9D+00, 1.2D+00, 4.9D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391556 14 N s 452 -0.262786 19 O s
481 -0.262150 20 O s 456 -0.150664 19 O s
Vector 21 Occ=2.000000D+00 E=-9.637034D-01
MO Center= -2.0D+00, 3.8D-01, -3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.300044 16 O s 336 -0.293108 15 O s
369 0.213191 16 O s 340 -0.208198 15 O s
510 -0.170953 21 O s 394 0.152562 17 O s
Vector 22 Occ=2.000000D+00 E=-9.611364D-01
MO Center= -5.5D-01, -2.3D+00, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.320481 17 O s 423 0.318323 18 O s
398 -0.230426 17 O s 427 0.226302 18 O s
279 -0.183818 13 N px 336 -0.158462 15 O s
365 0.155636 16 O s
Vector 23 Occ=2.000000D+00 E=-9.557886D-01
MO Center= 3.0D+00, 1.2D+00, 5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356854 19 O s 481 0.354507 20 O s
456 -0.256525 19 O s 485 0.251188 20 O s
309 -0.194088 14 N py
Vector 24 Occ=2.000000D+00 E=-9.426059D-01
MO Center= -1.5D+00, -7.9D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.463837 21 O s 514 -0.306818 21 O s
64 -0.157749 3 C s 506 0.157298 21 O s
Vector 25 Occ=2.000000D+00 E=-8.112097D-01
MO Center= 3.1D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.238953 6 C s 6 -0.215165 1 C s
35 -0.193946 2 C s 122 -0.186164 5 C s
93 -0.178126 4 C s
Vector 26 Occ=2.000000D+00 E=-7.505638D-01
MO Center= -3.2D-01, -4.0D-01, 9.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.264848 4 C s 35 -0.205616 2 C s
6 -0.169615 1 C s 122 0.165642 5 C s
Vector 27 Occ=2.000000D+00 E=-7.377134D-01
MO Center= 4.5D-01, 2.8D-01, 8.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.252022 6 C s 35 -0.182975 2 C s
93 -0.150061 4 C s
Vector 28 Occ=2.000000D+00 E=-6.695326D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295264 7 C s 6 0.220710 1 C s
Vector 29 Occ=2.000000D+00 E=-6.324649D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207177 13 N s 307 -0.171208 14 N s
122 0.167591 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098158D-01
MO Center= -2.5D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318912 3 C s 122 0.265532 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746552D-01
MO Center= 1.2D-01, 9.2D-01, -7.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279607 7 C s 6 -0.218587 1 C s
278 -0.150744 13 N s
Vector 32 Occ=2.000000D+00 E=-4.990689D-01
MO Center= -4.4D-01, 1.1D+00, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.224271 12 N s 340 -0.202827 15 O s
336 -0.188676 15 O s 307 -0.182916 14 N s
369 -0.171261 16 O s 365 -0.167616 16 O s
35 -0.158128 2 C s 485 0.155300 20 O s
481 0.152788 20 O s 151 0.152496 6 C s
Vector 33 Occ=2.000000D+00 E=-4.902755D-01
MO Center= 1.9D-01, -1.3D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.180222 13 N s 456 0.169294 19 O s
307 -0.164585 14 N s 93 -0.163125 4 C s
452 0.159080 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675009D-01
MO Center= 2.1D-01, -1.6D+00, 3.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.189231 17 O s 427 0.188131 18 O s
188 0.180897 7 C s 394 0.179809 17 O s
423 0.176463 18 O s 278 -0.173743 13 N s
280 0.168781 13 N py
Vector 35 Occ=2.000000D+00 E=-4.525405D-01
MO Center= -5.2D-01, 2.1D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.203345 7 C s
Vector 36 Occ=2.000000D+00 E=-4.403186D-01
MO Center= 1.2D+00, 1.8D-01, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.371805 7 C s 16 -0.237289 1 C py
310 -0.225294 14 N pz 14 -0.151348 1 C s
101 -0.150879 4 C s
Vector 37 Occ=2.000000D+00 E=-4.350682D-01
MO Center= -8.2D-01, -7.8D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.221965 13 N pz 252 -0.199135 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.281248D-01
MO Center= 3.8D-01, 7.6D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.200035 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.245738D-01
MO Center= 4.2D-01, -2.8D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.152190 14 N px
Vector 40 Occ=2.000000D+00 E=-4.227116D-01
MO Center= -2.0D-01, 1.2D-01, -1.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.251810 7 C s 340 -0.174205 15 O s
250 -0.168079 12 N px
Vector 41 Occ=2.000000D+00 E=-4.137667D-01
MO Center= 2.4D-02, -6.2D-01, -2.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.175487 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.090436D-01
MO Center= -1.3D+00, -5.1D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.183224 3 C s 251 0.166596 12 N py
Vector 43 Occ=2.000000D+00 E=-4.062650D-01
MO Center= 9.0D-01, -6.4D-01, 3.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.148611 14 N py 427 -0.146021 18 O s
456 -0.144268 19 O s
Vector 44 Occ=2.000000D+00 E=-3.836307D-01
MO Center= 6.5D-01, 5.3D-01, 9.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.143027 1 C s 182 0.142750 7 C py
124 0.131977 5 C py 188 -0.131400 7 C s
Vector 45 Occ=2.000000D+00 E=-3.752052D-01
MO Center= -4.6D-01, 1.8D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147703 3 C py
Vector 46 Occ=2.000000D+00 E=-3.321944D-01
MO Center= 3.8D-01, 2.5D+00, -3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.242271 7 C pz 215 0.210764 9 H s
179 0.166303 7 C pz 187 0.157511 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203116D-01
MO Center= -3.9D-02, 1.2D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.157520 21 O pz 123 -0.151666 5 C px
181 -0.150016 7 C px
Vector 48 Occ=2.000000D+00 E=-3.053403D-01
MO Center= 5.7D-02, 1.1D+00, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.206835 1 C py 182 0.169902 7 C py
188 -0.160382 7 C s
Vector 49 Occ=2.000000D+00 E=-2.937484D-01
MO Center= 1.3D-01, 1.4D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.180670 7 C px 225 0.175160 10 H s
Vector 50 Occ=2.000000D+00 E=-2.665865D-01
MO Center= -5.3D-01, -4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175264 21 O s 511 -0.165557 21 O px
Vector 51 Occ=2.000000D+00 E=-2.489905D-01
MO Center= 3.8D-01, -1.3D-03, -4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.184063 5 C pz 154 0.180391 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206749D-01
MO Center= -5.6D-01, 5.3D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.191603 16 O px 370 0.177379 16 O px
337 0.166180 15 O px 257 -0.159507 12 N s
453 -0.156765 19 O px
Vector 53 Occ=2.000000D+00 E=-2.120459D-01
MO Center= -1.3D+00, -4.5D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.200333 16 O pz 339 0.196770 15 O pz
396 -0.185687 17 O py 343 0.183358 15 O pz
372 -0.182947 16 O pz 400 -0.167803 17 O py
425 -0.156112 18 O py
Vector 54 Occ=2.000000D+00 E=-2.102472D-01
MO Center= -9.1D-01, -6.0D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.211339 12 N s 188 0.209944 7 C s
426 -0.157932 18 O pz 45 -0.156774 2 C py
44 0.151248 2 C px
Vector 55 Occ=2.000000D+00 E=-2.079558D-01
MO Center= -4.9D-01, -2.4D+00, 3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.263538 17 O pz 401 -0.239508 17 O pz
426 0.229501 18 O pz 430 0.208176 18 O pz
44 0.187434 2 C px 393 -0.177598 17 O pz
422 0.153810 18 O pz 257 0.152245 12 N s
Vector 56 Occ=2.000000D+00 E=-2.063657D-01
MO Center= 2.3D+00, 8.0D-01, 4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.270701 14 N s 484 0.258862 20 O pz
488 0.236861 20 O pz 455 -0.198895 19 O pz
188 -0.187708 7 C s 459 -0.184493 19 O pz
160 -0.177922 6 C px 480 0.174413 20 O pz
453 0.151047 19 O px
Vector 57 Occ=2.000000D+00 E=-2.030051D-01
MO Center= 1.8D+00, 9.1D-01, 2.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.216349 19 O pz 459 -0.198538 19 O pz
484 0.182317 20 O pz 482 -0.173493 20 O px
188 -0.167915 7 C s 488 0.166580 20 O pz
486 -0.155958 20 O px
Vector 58 Occ=2.000000D+00 E=-1.930514D-01
MO Center= -1.4D+00, -1.4D-01, -2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.249575 16 O px 370 -0.238070 16 O px
425 0.173828 18 O py 362 -0.169152 16 O px
429 0.163720 18 O py 338 -0.159643 15 O py
Vector 59 Occ=2.000000D+00 E=-1.907978D-01
MO Center= -1.2D+00, -1.6D-01, -4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.192788 21 O py 338 0.183925 15 O py
516 0.182687 21 O py 366 0.167954 16 O px
342 0.167663 15 O py 370 0.165578 16 O px
Vector 60 Occ=2.000000D+00 E=-1.833413D-01
MO Center= -2.2D-01, -1.7D+00, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.195953 17 O py 287 0.195615 13 N px
400 -0.194847 17 O py 429 0.182426 18 O py
425 0.178998 18 O py 395 -0.168192 17 O px
431 0.165575 18 O s 132 0.159781 5 C py
402 -0.153064 17 O s
Vector 61 Occ=2.000000D+00 E=-1.810799D-01
MO Center= 2.2D+00, 1.0D+00, 2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.285728 19 O px 457 0.278932 19 O px
483 -0.247154 20 O py 487 -0.219090 20 O py
449 0.193822 19 O px 460 -0.188004 19 O s
317 0.184761 14 N py 479 -0.169704 20 O py
Vector 62 Occ=2.000000D+00 E=-1.742300D-01
MO Center= -3.3D-01, -1.0D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.176095 2 C pz 516 0.175709 21 O py
512 0.172375 21 O py 9 0.170581 1 C pz
96 -0.159762 4 C pz 188 0.154545 7 C s
Vector 63 Occ=2.000000D+00 E=-1.100144D-01
MO Center= 1.8D-01, 7.1D-02, 7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219458 6 C pz 158 0.215541 6 C pz
38 -0.195537 2 C pz 42 -0.186731 2 C pz
96 -0.167732 4 C pz 100 -0.162034 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.816832D-02
MO Center= -7.8D-01, 3.9D-02, 4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.216425 1 C pz 256 -0.215960 12 N pz
252 -0.192167 12 N pz 9 0.189802 1 C pz
227 -0.180859 10 H s 129 -0.171567 5 C pz
285 0.167573 13 N pz 372 0.163483 16 O pz
343 0.158254 15 O pz 17 0.151268 1 C pz
Vector 65 Occ=0.000000D+00 E= 3.129589D-02
MO Center= 1.2D+00, -6.9D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.833508 7 C s 16 -0.532018 1 C py
101 -0.332542 4 C s 74 -0.329530 3 C py
547 -0.284110 23 H s 314 0.281671 14 N pz
14 -0.274931 1 C s 310 0.246411 14 N pz
43 0.228298 2 C s 45 -0.221696 2 C py
Vector 66 Occ=0.000000D+00 E= 8.345462D-02
MO Center= -6.1D-02, -4.9D-02, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.713938 3 C pz 537 -0.672720 22 H s
227 -0.670006 10 H s 104 0.566940 4 C pz
44 -0.539812 2 C px 547 0.372168 23 H s
189 -0.366980 7 C px 188 0.365302 7 C s
257 -0.339165 12 N s 289 -0.293203 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.804578D-02
MO Center= 1.3D-01, 3.1D+00, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.403120 7 C s 101 -3.731835 4 C s
14 -3.340345 1 C s 45 -3.338924 2 C py
16 -3.320792 1 C py 43 2.927385 2 C s
74 -2.762552 3 C py 44 -2.604502 2 C px
207 -1.876912 8 H s 217 -1.848432 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119494D-01
MO Center= -1.5D+00, 1.2D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.898950 7 C s 101 -5.981527 4 C s
14 -5.653815 1 C s 72 -4.893925 3 C s
16 -4.126586 1 C py 547 3.978927 23 H s
73 3.685844 3 C px 102 2.947902 4 C px
45 -2.739539 2 C py 190 -2.671729 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192788D-01
MO Center= 1.6D-02, 1.1D+00, 8.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.176666 7 C s 217 -3.508460 9 H s
227 3.001438 10 H s 237 -2.966205 11 H s
191 2.131366 7 C pz 101 -2.065558 4 C s
131 2.033555 5 C px 75 2.024512 3 C pz
16 -1.812104 1 C py 74 -1.811970 3 C py
Vector 70 Occ=0.000000D+00 E= 1.251891D-01
MO Center= 1.6D+00, 3.7D-01, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.468704 11 H s 188 4.088597 7 C s
131 -3.761742 5 C px 132 2.927523 5 C py
207 2.868096 8 H s 217 -2.808561 9 H s
286 -2.326620 13 N s 547 -2.311919 23 H s
103 -2.276097 4 C py 133 -1.746468 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.370438D-01
MO Center= -1.5D+00, 7.0D-01, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.646943 10 H s 547 -3.819099 23 H s
75 3.557716 3 C pz 16 -2.895372 1 C py
217 2.818684 9 H s 74 -2.506533 3 C py
537 2.393245 22 H s 188 2.278118 7 C s
104 -2.003573 4 C pz 189 -1.819393 7 C px
Vector 72 Occ=0.000000D+00 E= 1.405971D-01
MO Center= 1.9D-01, 1.5D+00, -7.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.188518 10 H s 207 -4.354744 8 H s
237 4.299474 11 H s 547 -3.981950 23 H s
189 3.146003 7 C px 73 -3.059082 3 C px
131 -2.954383 5 C px 132 2.465436 5 C py
188 -2.425143 7 C s 16 2.276349 1 C py
Vector 73 Occ=0.000000D+00 E= 1.459232D-01
MO Center= -2.7D-01, 5.7D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.487661 9 H s 227 -2.515546 10 H s
191 -2.311009 7 C pz 188 -2.082403 7 C s
207 -2.073431 8 H s 44 1.736668 2 C px
17 1.628766 1 C pz 257 1.597215 12 N s
75 1.566009 3 C pz 537 1.308667 22 H s
Vector 74 Occ=0.000000D+00 E= 1.520887D-01
MO Center= 2.8D-02, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.622819 7 C s 257 -7.554282 12 N s
44 -7.349319 2 C px 16 -5.679796 1 C py
315 -5.451027 14 N s 43 5.279271 2 C s
14 -4.360687 1 C s 190 -4.205378 7 C py
101 -4.077363 4 C s 45 -3.511166 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668314D-01
MO Center= 2.7D-01, -1.7D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.292632 13 N s 103 9.235332 4 C py
161 3.893295 6 C py 45 3.669704 2 C py
237 2.619592 11 H s 160 2.464437 6 C px
132 -2.273826 5 C py 72 -2.237863 3 C s
131 -2.210554 5 C px 97 -2.154019 4 C s
Vector 76 Occ=0.000000D+00 E= 1.781662D-01
MO Center= 8.6D-01, 3.1D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.758435 7 C s 16 -8.307136 1 C py
101 -7.720361 4 C s 14 -7.031258 1 C s
44 -5.833710 2 C px 315 5.401569 14 N s
160 -4.737386 6 C px 72 -4.694633 3 C s
190 -4.388355 7 C py 74 -3.923439 3 C py
Vector 77 Occ=0.000000D+00 E= 1.814027D-01
MO Center= -2.5D-02, 1.7D-01, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.118504 7 C s 16 -11.498468 1 C py
160 10.521088 6 C px 45 -9.311889 2 C py
257 9.251177 12 N s 14 -9.090200 1 C s
101 -8.864084 4 C s 15 -8.057437 1 C px
44 7.619311 2 C px 102 6.668081 4 C px
Vector 78 Occ=0.000000D+00 E= 1.869850D-01
MO Center= -7.5D-02, 9.1D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.555974 7 C s 16 -7.963123 1 C py
44 -7.205954 2 C px 101 -7.123954 4 C s
14 -6.667339 1 C s 45 -4.422661 2 C py
160 -4.318183 6 C px 190 -4.179218 7 C py
315 3.967215 14 N s 72 -3.546598 3 C s
Vector 79 Occ=0.000000D+00 E= 1.938178D-01
MO Center= 1.8D-01, 3.9D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.661176 7 C s 14 11.765059 1 C s
101 11.136545 4 C s 16 10.130214 1 C py
45 7.722244 2 C py 190 7.557594 7 C py
286 -7.147313 13 N s 72 6.589135 3 C s
17 -6.543074 1 C pz 46 6.451198 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.981214D-01
MO Center= 7.7D-02, 9.1D-01, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.572041 4 C py 460 3.106915 19 O s
315 -3.064257 14 N s 547 2.766296 23 H s
191 -2.744477 7 C pz 237 2.474393 11 H s
227 -2.245447 10 H s 16 2.192036 1 C py
373 2.180034 16 O s 286 1.974478 13 N s
Vector 81 Occ=0.000000D+00 E= 2.083224D-01
MO Center= -7.3D-01, 1.0D+00, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.282015 3 C px 14 5.905394 1 C s
188 -5.831873 7 C s 101 5.799327 4 C s
72 5.599968 3 C s 207 -4.953223 8 H s
547 -4.160132 23 H s 46 -3.869940 2 C pz
190 3.789345 7 C py 130 3.773348 5 C s
Vector 82 Occ=0.000000D+00 E= 2.156472D-01
MO Center= -1.3D+00, -6.7D-02, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.889047 3 C px 547 7.679622 23 H s
286 -3.996109 13 N s 207 -3.764486 8 H s
189 3.440378 7 C px 257 -3.283611 12 N s
15 -3.242761 1 C px 72 -2.520662 3 C s
101 -2.408241 4 C s 74 2.396943 3 C py
Vector 83 Occ=0.000000D+00 E= 2.174374D-01
MO Center= 1.1D-01, 1.4D+00, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.856090 7 C s 101 -10.614969 4 C s
74 -10.347553 3 C py 16 -10.052585 1 C py
14 -9.237452 1 C s 43 6.276205 2 C s
72 -6.175974 3 C s 44 -5.849563 2 C px
217 -5.113770 9 H s 286 4.453445 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206278D-01
MO Center= -4.5D-01, -3.7D-02, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.842695 7 C s 102 8.844383 4 C px
160 8.360400 6 C px 257 8.262545 12 N s
315 -7.736419 14 N s 14 -7.638532 1 C s
101 -7.416339 4 C s 45 -7.171459 2 C py
72 -6.614106 3 C s 16 -5.500390 1 C py
Vector 85 Occ=0.000000D+00 E= 2.233407D-01
MO Center= 4.8D-01, 9.9D-01, -7.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.584380 7 C s 44 -9.030663 2 C px
257 -8.432200 12 N s 315 5.575042 14 N s
344 5.442436 15 O s 227 -4.428390 10 H s
160 -4.176281 6 C px 489 -4.174985 20 O s
15 3.406823 1 C px 74 -3.362044 3 C py
Vector 86 Occ=0.000000D+00 E= 2.308542D-01
MO Center= 1.5D+00, -7.6D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.214054 11 H s 131 -7.171196 5 C px
132 5.356101 5 C py 103 -5.287819 4 C py
73 -4.773723 3 C px 133 -4.565791 5 C pz
286 -3.657047 13 N s 162 2.675170 6 C pz
130 -2.110424 5 C s 74 2.056955 3 C py
Vector 87 Occ=0.000000D+00 E= 2.362172D-01
MO Center= 3.5D-01, 1.1D+00, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.411192 7 C s 101 -11.696729 4 C s
14 -11.564275 1 C s 16 -11.252441 1 C py
227 8.690694 10 H s 74 -8.550601 3 C py
190 -8.303800 7 C py 72 -8.110462 3 C s
15 -7.693004 1 C px 45 -6.190003 2 C py
Vector 88 Occ=0.000000D+00 E= 2.403290D-01
MO Center= 6.5D-01, 1.6D-01, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.072899 7 C s 237 -6.130139 11 H s
131 5.572628 5 C px 14 5.267794 1 C s
489 -4.661666 20 O s 286 4.166650 13 N s
373 3.823294 16 O s 191 -3.695648 7 C pz
315 3.642917 14 N s 101 3.585542 4 C s
Vector 89 Occ=0.000000D+00 E= 2.445790D-01
MO Center= -5.3D-01, -7.5D-01, 3.0D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.703042 7 C s 257 -7.381345 12 N s
344 7.126066 15 O s 45 -6.111940 2 C py
101 -5.155686 4 C s 431 5.058995 18 O s
14 -4.911070 1 C s 44 -4.872000 2 C px
16 -4.393496 1 C py 259 4.043599 12 N py
Vector 90 Occ=0.000000D+00 E= 2.474927D-01
MO Center= -5.2D-01, -2.4D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.394350 7 C s 75 -12.113275 3 C pz
16 10.955145 1 C py 74 9.117125 3 C py
101 6.590614 4 C s 315 6.014225 14 N s
46 5.798128 2 C pz 547 5.731983 23 H s
286 5.576623 13 N s 104 5.354523 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.514016D-01
MO Center= 1.9D-01, -1.3D-01, 8.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.276949 7 C s 45 -17.049643 2 C py
286 -14.512300 13 N s 103 -11.847059 4 C py
101 -11.062020 4 C s 14 -10.465730 1 C s
257 9.499388 12 N s 315 8.843388 14 N s
190 -8.175044 7 C py 16 -6.168464 1 C py
Vector 92 Occ=0.000000D+00 E= 2.575041D-01
MO Center= -9.0D-02, 1.0D+00, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.479554 8 H s 188 -7.016365 7 C s
257 6.643911 12 N s 16 5.907087 1 C py
46 5.440321 2 C pz 189 5.173875 7 C px
75 -4.346453 3 C pz 44 4.250265 2 C px
191 -4.233235 7 C pz 160 4.139727 6 C px
Vector 93 Occ=0.000000D+00 E= 2.601156D-01
MO Center= 3.8D-01, 8.9D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.957023 7 C s 16 -17.439620 1 C py
101 -9.430495 4 C s 74 -9.078273 3 C py
14 -8.190634 1 C s 43 7.302239 2 C s
227 -7.250060 10 H s 132 -7.237808 5 C py
161 7.157730 6 C py 72 -5.667870 3 C s
Vector 94 Occ=0.000000D+00 E= 2.675761D-01
MO Center= 1.4D-01, 3.0D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.669252 14 N s 373 7.434314 16 O s
259 -6.684426 12 N py 286 5.066843 13 N s
344 -4.872956 15 O s 74 -4.468756 3 C py
103 4.464507 4 C py 16 -4.123109 1 C py
162 -3.954004 6 C pz 133 3.925856 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.747780D-01
MO Center= 5.2D-01, 9.7D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.545268 7 C s 315 -9.757900 14 N s
74 -7.291779 3 C py 16 -6.520734 1 C py
73 5.854031 3 C px 43 5.496287 2 C s
160 5.360825 6 C px 101 -5.153821 4 C s
287 5.083639 13 N px 431 4.721090 18 O s
Vector 96 Occ=0.000000D+00 E= 2.784208D-01
MO Center= 4.5D-01, 4.9D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.324658 7 C s 45 -6.956429 2 C py
131 6.307245 5 C px 489 -6.214802 20 O s
402 -6.139781 17 O s 287 5.933516 13 N px
317 -5.874686 14 N py 16 -5.350537 1 C py
237 -5.271202 11 H s 460 5.166055 19 O s
Vector 97 Occ=0.000000D+00 E= 2.810621D-01
MO Center= 1.1D-01, 1.1D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.599544 7 C s 315 14.084177 14 N s
257 11.508546 12 N s 160 -10.397073 6 C px
45 8.091571 2 C py 14 7.003385 1 C s
16 6.922767 1 C py 43 -6.587076 2 C s
287 6.475636 13 N px 489 -6.094375 20 O s
Vector 98 Occ=0.000000D+00 E= 2.897983D-01
MO Center= 4.2D-01, 6.5D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.356013 1 C py 161 -11.621453 6 C py
315 11.575734 14 N s 188 -9.608507 7 C s
460 -8.594602 19 O s 257 8.512752 12 N s
43 -8.152596 2 C s 317 7.924879 14 N py
74 7.045387 3 C py 132 6.393300 5 C py
Vector 99 Occ=0.000000D+00 E= 2.925020D-01
MO Center= -7.8D-02, 4.2D-01, 3.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.729838 7 C s 257 -9.183826 12 N s
15 -8.763287 1 C px 102 7.257232 4 C px
161 -6.932305 6 C py 14 -6.259008 1 C s
344 5.749140 15 O s 160 5.648611 6 C px
103 -5.061003 4 C py 131 -5.006582 5 C px
Vector 100 Occ=0.000000D+00 E= 2.996624D-01
MO Center= 1.1D-01, 1.2D+00, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.157564 7 C s 16 -16.900348 1 C py
315 -11.900871 14 N s 101 -10.318632 4 C s
74 -10.229896 3 C py 17 -10.164753 1 C pz
14 -9.812913 1 C s 43 9.021705 2 C s
44 -8.982602 2 C px 162 8.220395 6 C pz
Vector 101 Occ=0.000000D+00 E= 2.999983D-01
MO Center= 1.6D-01, 1.0D-01, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.924804 1 C py 257 7.629568 12 N s
74 6.171221 3 C py 161 -6.106676 6 C py
45 -5.557293 2 C py 188 -5.426309 7 C s
286 5.090150 13 N s 43 -4.949355 2 C s
44 4.366230 2 C px 315 4.227789 14 N s
Vector 102 Occ=0.000000D+00 E= 3.030165D-01
MO Center= -6.2D-02, -2.7D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.171332 7 C s 286 18.537117 13 N s
103 14.487714 4 C py 14 -10.899550 1 C s
44 -9.553226 2 C px 16 -9.178212 1 C py
17 9.134350 1 C pz 257 -8.493571 12 N s
101 -8.375531 4 C s 132 -8.287958 5 C py
Vector 103 Occ=0.000000D+00 E= 3.109501D-01
MO Center= 5.1D-01, 7.0D-02, 6.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.907086 7 C s 14 -16.977499 1 C s
16 -16.494004 1 C py 101 -16.188584 4 C s
44 -15.635892 2 C px 315 12.185690 14 N s
72 -11.786619 3 C s 160 -11.567539 6 C px
45 -10.709477 2 C py 190 -9.592179 7 C py
Vector 104 Occ=0.000000D+00 E= 3.154973D-01
MO Center= -7.5D-02, 2.2D-01, 1.8D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.450017 7 C s 74 14.762274 3 C py
44 12.163294 2 C px 101 12.089141 4 C s
14 11.561483 1 C s 286 -11.142869 13 N s
16 10.191267 1 C py 73 -9.283599 3 C px
287 -9.187273 13 N px 257 9.053907 12 N s
Vector 105 Occ=0.000000D+00 E= 3.172085D-01
MO Center= 2.1D-01, 2.9D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.421675 6 C px 315 -20.441400 14 N s
257 17.886697 12 N s 44 16.046992 2 C px
286 12.301275 13 N s 15 -10.470899 1 C px
188 9.958919 7 C s 45 -9.325650 2 C py
103 8.877148 4 C py 161 8.684036 6 C py
Vector 106 Occ=0.000000D+00 E= 3.262804D-01
MO Center= -2.2D-01, 1.4D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.342782 7 C s 45 -17.346786 2 C py
103 -13.120909 4 C py 101 -11.378741 4 C s
16 -10.755912 1 C py 14 -10.312343 1 C s
286 -9.950894 13 N s 257 9.301821 12 N s
15 -7.688718 1 C px 161 -7.632420 6 C py
Vector 107 Occ=0.000000D+00 E= 3.273843D-01
MO Center= -3.5D-01, -3.8D-03, -2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.948883 7 C s 103 -12.600201 4 C py
45 -11.149947 2 C py 257 10.373271 12 N s
161 -8.849559 6 C py 101 -8.648879 4 C s
317 8.058710 14 N py 286 -7.963489 13 N s
15 -7.898031 1 C px 132 7.796859 5 C py
Vector 108 Occ=0.000000D+00 E= 3.327327D-01
MO Center= -8.0D-02, -2.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.742035 12 N s 160 8.212304 6 C px
44 7.872918 2 C px 188 7.277981 7 C s
315 -7.050348 14 N s 132 -5.945558 5 C py
287 -5.924568 13 N px 45 -4.946009 2 C py
15 -4.834287 1 C px 16 -4.671551 1 C py
Vector 109 Occ=0.000000D+00 E= 3.398424D-01
MO Center= -3.0D-01, -6.6D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.981335 7 C s 16 -11.620204 1 C py
257 10.641980 12 N s 101 -10.295960 4 C s
315 9.376482 14 N s 103 -9.070010 4 C py
14 -8.428837 1 C s 72 -7.507815 3 C s
286 -7.305684 13 N s 45 -6.746400 2 C py
Vector 110 Occ=0.000000D+00 E= 3.416875D-01
MO Center= -1.8D-01, 1.7D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.739550 7 C s 315 -7.277061 14 N s
257 -6.549601 12 N s 16 -4.909806 1 C py
43 4.835815 2 C s 160 3.355581 6 C px
44 -3.209486 2 C px 161 3.172478 6 C py
17 2.768870 1 C pz 460 2.650141 19 O s
Vector 111 Occ=0.000000D+00 E= 3.465304D-01
MO Center= 5.0D-01, -1.4D-01, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.389251 7 C s 16 -15.203922 1 C py
286 -13.806312 13 N s 101 -10.240789 4 C s
45 -10.207737 2 C py 103 -9.189115 4 C py
14 -8.781918 1 C s 44 -8.532378 2 C px
43 7.514296 2 C s 190 -6.782833 7 C py
Vector 112 Occ=0.000000D+00 E= 3.519840D-01
MO Center= -8.6D-02, -3.9D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.076099 7 C s 44 12.697632 2 C px
15 -12.307604 1 C px 45 -11.414431 2 C py
257 9.694944 12 N s 160 9.281383 6 C px
103 -6.442969 4 C py 190 -5.481391 7 C py
14 -5.462193 1 C s 227 5.260853 10 H s
Vector 113 Occ=0.000000D+00 E= 3.580223D-01
MO Center= 2.0D-01, 3.5D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.909098 7 C s 286 -7.398867 13 N s
45 -6.212228 2 C py 101 -6.028972 4 C s
44 -5.773473 2 C px 103 -5.132481 4 C py
16 -5.123388 1 C py 14 -4.913019 1 C s
17 4.776420 1 C pz 162 -4.220763 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.665109D-01
MO Center= 3.6D-01, 2.0D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.871521 1 C py 188 -6.907182 7 C s
162 5.476009 6 C pz 73 5.442637 3 C px
17 -4.708677 1 C pz 286 -4.418456 13 N s
102 -4.381350 4 C px 287 3.912979 13 N px
431 3.572674 18 O s 132 3.524144 5 C py
Vector 115 Occ=0.000000D+00 E= 3.674432D-01
MO Center= -7.3D-02, -1.0D-01, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.841513 7 C s 16 15.902254 1 C py
101 12.304530 4 C s 14 10.534294 1 C s
74 8.923364 3 C py 72 8.516018 3 C s
15 8.450777 1 C px 43 -6.968063 2 C s
190 5.824878 7 C py 102 -5.333673 4 C px
Vector 116 Occ=0.000000D+00 E= 3.744096D-01
MO Center= -5.4D-01, 1.8D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.272041 2 C px 257 6.963643 12 N s
286 6.646649 13 N s 15 -4.756969 1 C px
131 4.692587 5 C px 101 -4.124297 4 C s
547 3.872537 23 H s 317 3.845692 14 N py
489 3.709929 20 O s 402 -3.698585 17 O s
Vector 117 Occ=0.000000D+00 E= 3.789915D-01
MO Center= -2.1D-01, -1.1D-01, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.153805 7 C s 16 -10.923837 1 C py
101 -8.270947 4 C s 74 -7.073096 3 C py
75 6.636982 3 C pz 72 -6.172669 3 C s
14 -5.798224 1 C s 315 -5.655961 14 N s
102 4.425833 4 C px 161 3.935442 6 C py
Vector 118 Occ=0.000000D+00 E= 3.796943D-01
MO Center= 8.8D-01, -2.4D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.228051 7 C s 14 -19.639975 1 C s
101 -19.636662 4 C s 16 -18.679703 1 C py
45 -14.297054 2 C py 72 -12.542257 3 C s
190 -10.564829 7 C py 315 8.392034 14 N s
130 -7.908342 5 C s 74 -7.623257 3 C py
Vector 119 Occ=0.000000D+00 E= 3.874448D-01
MO Center= -9.1D-02, 3.4D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.692074 7 C s 16 8.715759 1 C py
74 8.480135 3 C py 132 -8.386214 5 C py
46 7.484488 2 C pz 315 7.052047 14 N s
101 6.626309 4 C s 103 6.167797 4 C py
287 -6.107608 13 N px 44 5.620912 2 C px
Vector 120 Occ=0.000000D+00 E= 3.956459D-01
MO Center= -4.4D-01, -2.0D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.776437 4 C py 188 11.528659 7 C s
160 11.212327 6 C px 132 -10.871065 5 C py
161 10.582746 6 C py 16 -9.538335 1 C py
15 -9.447973 1 C px 74 -9.360670 3 C py
14 -7.819377 1 C s 72 -7.813931 3 C s
Vector 121 Occ=0.000000D+00 E= 4.006147D-01
MO Center= -3.6D-01, -3.2D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.313455 1 C px 188 -11.005421 7 C s
16 9.339619 1 C py 257 8.876247 12 N s
160 -8.194142 6 C px 72 6.402922 3 C s
102 -6.048139 4 C px 287 5.455373 13 N px
101 5.305916 4 C s 131 5.201567 5 C px
Vector 122 Occ=0.000000D+00 E= 4.089101D-01
MO Center= 4.8D-01, 2.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.839446 14 N s 188 -9.556000 7 C s
45 9.511044 2 C py 259 -7.892216 12 N py
161 6.357373 6 C py 14 5.867552 1 C s
74 -5.243618 3 C py 373 5.156034 16 O s
101 4.878460 4 C s 75 4.760233 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.126610D-01
MO Center= -5.1D-01, -1.6D-01, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.321636 14 N py 45 5.760650 2 C py
132 -5.711402 5 C py 259 -5.629755 12 N py
287 -5.605068 13 N px 46 5.555891 2 C pz
161 5.528183 6 C py 260 -5.473737 12 N pz
103 5.152812 4 C py 373 4.908323 16 O s
Vector 124 Occ=0.000000D+00 E= 4.149341D-01
MO Center= 3.3D-01, -2.1D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.229578 7 C s 45 12.577464 2 C py
14 10.425988 1 C s 103 9.907315 4 C py
101 9.161662 4 C s 132 -8.737928 5 C py
72 7.361547 3 C s 75 6.341366 3 C pz
257 -6.074976 12 N s 161 5.819187 6 C py
Vector 125 Occ=0.000000D+00 E= 4.183349D-01
MO Center= 4.8D-01, 1.2D-01, -2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.703463 7 C s 15 -13.259030 1 C px
257 -9.701361 12 N s 16 -9.290994 1 C py
160 7.941168 6 C px 14 -7.068578 1 C s
131 -7.058561 5 C px 101 -6.298605 4 C s
43 6.107371 2 C s 45 -5.448795 2 C py
Vector 126 Occ=0.000000D+00 E= 4.222231D-01
MO Center= 9.4D-02, 3.7D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.359341 1 C py 188 9.761385 7 C s
287 -9.087131 13 N px 102 8.260693 4 C px
14 -7.298981 1 C s 72 -6.345010 3 C s
431 -6.210638 18 O s 131 -5.995844 5 C px
74 -5.539251 3 C py 101 -5.459754 4 C s
Vector 127 Occ=0.000000D+00 E= 4.288902D-01
MO Center= -4.0D-01, 1.2D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.719791 12 N s 188 -7.935111 7 C s
160 7.749539 6 C px 259 7.024797 12 N py
72 6.475578 3 C s 286 -6.410029 13 N s
104 -6.160132 4 C pz 101 6.039981 4 C s
132 -5.608480 5 C py 15 -5.356612 1 C px
Vector 128 Occ=0.000000D+00 E= 4.312258D-01
MO Center= -5.5D-01, -4.8D-01, -6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 7.699742 13 N px 15 -6.978453 1 C px
431 4.696621 18 O s 102 -4.294359 4 C px
317 4.247701 14 N py 44 4.155774 2 C px
316 -4.122131 14 N px 315 4.098688 14 N s
45 4.003900 2 C py 132 3.974907 5 C py
Vector 129 Occ=0.000000D+00 E= 4.338117D-01
MO Center= -2.6D-01, -6.9D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.201150 7 C s 104 -6.659148 4 C pz
45 -6.211537 2 C py 289 5.325672 13 N pz
16 4.651220 1 C py 103 -4.354372 4 C py
46 4.139396 2 C pz 286 3.836728 13 N s
184 3.543883 7 C s 132 3.462403 5 C py
Vector 130 Occ=0.000000D+00 E= 4.408286D-01
MO Center= 6.0D-01, 4.4D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.776136 7 C s 16 -25.334104 1 C py
101 -16.656116 4 C s 14 -12.359692 1 C s
43 11.974159 2 C s 74 -9.760899 3 C py
45 -8.711463 2 C py 72 -8.107462 3 C s
162 -7.861077 6 C pz 17 6.681192 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.464609D-01
MO Center= 4.3D-02, 4.9D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.515641 1 C py 101 9.734073 4 C s
161 -7.450434 6 C py 131 -7.398690 5 C px
257 6.571569 12 N s 188 -6.497262 7 C s
43 -6.219087 2 C s 17 -6.136079 1 C pz
72 5.699123 3 C s 216 -5.384521 9 H s
Vector 132 Occ=0.000000D+00 E= 4.474529D-01
MO Center= 2.5D-01, -4.8D-01, -4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.540239 5 C px 160 -11.202998 6 C px
44 -11.043801 2 C px 287 9.886885 13 N px
102 -9.211359 4 C px 74 -8.822355 3 C py
188 8.091826 7 C s 161 -7.684147 6 C py
257 -7.379817 12 N s 317 6.132817 14 N py
Vector 133 Occ=0.000000D+00 E= 4.522102D-01
MO Center= -3.8D-01, -5.9D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -7.246950 6 C px 74 -6.975150 3 C py
188 6.675562 7 C s 16 -6.615134 1 C py
286 6.085779 13 N s 162 5.586192 6 C pz
316 5.383856 14 N px 17 -5.380421 1 C pz
72 -4.877431 3 C s 133 -4.725621 5 C pz
Vector 134 Occ=0.000000D+00 E= 4.540942D-01
MO Center= -8.8D-02, 9.5D-01, 8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.402695 7 C s 16 15.247580 1 C py
14 14.666417 1 C s 101 14.559423 4 C s
44 11.326862 2 C px 45 11.280607 2 C py
73 -8.744829 3 C px 46 8.119528 2 C pz
259 -8.101995 12 N py 43 -8.043554 2 C s
Vector 135 Occ=0.000000D+00 E= 4.570317D-01
MO Center= 3.1D-01, 1.3D+00, -7.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.532865 7 C s 15 -13.452090 1 C px
16 -10.849782 1 C py 317 10.407697 14 N py
101 -8.313219 4 C s 460 -7.574420 19 O s
14 -7.458682 1 C s 489 7.321490 20 O s
160 7.238528 6 C px 316 -6.709400 14 N px
Vector 136 Occ=0.000000D+00 E= 4.600603D-01
MO Center= 3.4D-02, -6.0D-01, 5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.208243 2 C px 15 -10.861191 1 C px
160 9.835587 6 C px 316 -6.567277 14 N px
45 -6.377690 2 C py 258 -4.885175 12 N px
73 -4.850385 3 C px 75 -4.444686 3 C pz
162 4.354884 6 C pz 104 3.858514 4 C pz
Vector 137 Occ=0.000000D+00 E= 4.701152D-01
MO Center= -1.6D-02, 7.8D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -13.690521 2 C py 74 11.898842 3 C py
103 -11.693357 4 C py 46 10.800377 2 C pz
16 10.614670 1 C py 161 -9.793314 6 C py
17 -9.446687 1 C pz 132 9.014527 5 C py
257 7.731181 12 N s 227 7.202844 10 H s
Vector 138 Occ=0.000000D+00 E= 4.711709D-01
MO Center= -1.8D-02, 2.5D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.872248 7 C s 45 -12.179201 2 C py
16 -10.339578 1 C py 101 -10.316919 4 C s
14 -8.337268 1 C s 131 6.106522 5 C px
259 5.751616 12 N py 317 5.333145 14 N py
190 -5.330131 7 C py 160 -5.233612 6 C px
Vector 139 Occ=0.000000D+00 E= 4.771991D-01
MO Center= 7.5D-02, -4.5D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.903497 7 C s 16 9.120098 1 C py
316 7.107997 14 N px 257 6.904531 12 N s
14 6.584527 1 C s 402 -6.518788 17 O s
132 6.118233 5 C py 101 6.072647 4 C s
489 -5.709185 20 O s 44 5.655108 2 C px
Vector 140 Occ=0.000000D+00 E= 4.803474D-01
MO Center= 3.4D-01, -7.0D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.967808 5 C py 103 -15.934181 4 C py
161 -13.750450 6 C py 317 11.009616 14 N py
74 10.368232 3 C py 45 -7.222623 2 C py
288 7.083450 13 N py 489 6.228554 20 O s
259 5.554463 12 N py 188 5.535190 7 C s
Vector 141 Occ=0.000000D+00 E= 4.884508D-01
MO Center= -3.9D-01, 2.7D-01, 5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.413818 14 N py 161 8.031110 6 C py
257 7.726722 12 N s 45 -7.653335 2 C py
15 7.636325 1 C px 259 7.144809 12 N py
373 -5.427409 16 O s 132 -5.195441 5 C py
17 4.843147 1 C pz 39 4.793919 2 C s
Vector 142 Occ=0.000000D+00 E= 4.923742D-01
MO Center= 1.4D-01, -1.1D+00, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -14.853251 4 C py 288 10.314335 13 N py
74 9.590597 3 C py 132 8.529025 5 C py
431 8.097820 18 O s 131 6.801703 5 C px
97 -6.690176 4 C s 44 6.351153 2 C px
188 -6.235670 7 C s 161 -6.222387 6 C py
Vector 143 Occ=0.000000D+00 E= 4.969814D-01
MO Center= -9.5D-01, 8.8D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.838964 7 C s 15 11.185709 1 C px
160 -8.114796 6 C px 286 6.343004 13 N s
402 -6.319075 17 O s 259 5.840328 12 N py
191 -5.791881 7 C pz 10 5.673746 1 C s
373 -4.846406 16 O s 102 -4.785386 4 C px
Vector 144 Occ=0.000000D+00 E= 5.021275D-01
MO Center= -5.5D-02, -7.9D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.466818 2 C px 287 -12.624915 13 N px
74 11.417840 3 C py 102 10.556475 4 C px
15 -10.075969 1 C px 73 -8.779770 3 C px
402 7.295421 17 O s 160 7.064251 6 C px
315 6.864698 14 N s 45 -6.375027 2 C py
center of mass
--------------
x = 0.05530260 y = -0.02707060 z = 0.03472930
moments of inertia (a.u.)
------------------
3794.521020603445 -137.534444152939 -657.754468259586
-137.534444152939 3577.165848597429 208.089513772784
-657.754468259586 208.089513772784 6603.091429041420
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.397025 -3.122506 -3.122506 5.847988
1 0 1 0 0.846599 -0.898735 -0.898735 2.644069
1 0 0 1 -0.221917 -1.250686 -1.250686 2.279455
2 2 0 0 -104.316374 -863.942012 -863.942012 1623.567650
2 1 1 0 0.012145 -38.303766 -38.303766 76.619676
2 1 0 1 -4.855640 -171.629675 -171.629675 338.403710
2 0 2 0 -102.322067 -934.958288 -934.958288 1767.594508
2 0 1 1 0.114810 54.361527 54.361527 -108.608244
2 0 0 2 -75.177931 -139.451563 -139.451563 203.725194
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.389465 2.589845 -0.078862 -0.000077 0.000283 0.000391
2 C -1.876038 1.311656 -0.361360 -0.000073 -0.000484 -0.000331
3 C -2.137929 -1.494153 -0.701532 0.000078 -0.000298 -0.000594
4 C 0.110140 -2.768404 0.375132 0.000190 -0.000308 0.000173
5 C 2.323967 -1.559837 0.770865 -0.000114 -0.000452 0.000292
6 C 2.545995 1.070061 0.437137 0.000067 0.000267 -0.000138
7 C 0.612067 5.380225 -0.522889 0.000143 -0.000020 0.000272
8 H 2.309164 5.762964 -1.617237 -0.000279 -0.000001 -0.000435
9 H 0.818200 6.403616 1.253277 0.000090 -0.000106 0.000043
10 H -1.041878 6.107436 -1.489169 0.000092 0.000153 -0.000020
11 H 3.943507 -2.609612 1.429366 -0.000082 -0.000049 -0.000047
12 N -4.210488 2.594586 -0.622095 -0.000430 0.001092 0.000515
13 N -0.090837 -5.388509 0.984292 -0.000092 -0.000475 0.000143
14 N 5.003001 2.079589 0.841736 -0.000157 -0.000968 0.000045
15 O -5.964648 1.410021 -1.632973 0.000407 -0.000075 0.000015
16 O -4.498730 4.751105 0.189384 0.000155 -0.000798 -0.000363
17 O 1.787199 -6.521961 1.741478 -0.000206 0.000491 -0.000041
18 O -2.167499 -6.390026 0.743690 0.000314 0.000366 -0.000125
19 O 5.281953 4.371643 1.149915 0.000291 0.001010 0.000036
20 O 6.800225 0.599968 0.908148 -0.000074 0.000095 -0.000062
21 O -2.371570 -2.162960 -3.314293 -0.001220 0.000645 -0.000207
22 H -3.999395 -1.516529 -3.797428 0.001027 -0.000418 0.000248
23 H -3.834795 -2.142139 0.279383 -0.000051 0.000051 0.000191
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1112.73 |
----------------------------------------
| WALL | 0.29 | 1119.84 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -960.26134497 -3.9D-05 0.00114 0.00020 0.01072 0.05085 127818.9
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38459 0.00016
2 Stretch 1 6 1.42255 0.00001
3 Stretch 1 7 1.49982 0.00005
4 Stretch 2 3 1.50205 0.00008
5 Stretch 2 12 1.41633 -0.00003
6 Stretch 3 4 1.48139 0.00020
7 Stretch 3 21 1.43254 -0.00007
8 Stretch 3 23 1.09239 0.00011
9 Stretch 4 5 1.35104 -0.00011
10 Stretch 4 13 1.42745 -0.00038
11 Stretch 5 6 1.40775 0.00043
12 Stretch 5 11 1.07913 -0.00005
13 Stretch 6 14 1.42188 0.00011
14 Stretch 7 8 1.08761 0.00000
15 Stretch 7 9 1.09023 -0.00001
16 Stretch 7 10 1.08424 -0.00001
17 Stretch 12 15 1.24127 -0.00027
18 Stretch 12 16 1.22880 -0.00089
19 Stretch 13 17 1.22799 -0.00042
20 Stretch 13 18 1.22667 -0.00043
21 Stretch 14 19 1.23269 0.00104
22 Stretch 14 20 1.23239 -0.00012
23 Stretch 21 22 0.96146 -0.00114
24 Bend 1 2 3 125.14992 0.00010
25 Bend 1 2 12 122.11105 -0.00008
26 Bend 1 6 5 121.06552 -0.00006
27 Bend 1 6 14 123.37055 0.00001
28 Bend 1 7 8 109.36643 0.00002
29 Bend 1 7 9 111.21333 -0.00007
30 Bend 1 7 10 111.09502 0.00011
31 Bend 2 1 6 116.04914 -0.00006
32 Bend 2 1 7 122.14337 0.00006
33 Bend 2 3 4 109.25438 -0.00005
34 Bend 2 3 21 111.58273 -0.00007
35 Bend 2 3 23 109.21907 -0.00002
36 Bend 2 12 15 116.88377 -0.00024
37 Bend 2 12 16 121.29057 0.00011
38 Bend 3 2 12 112.43725 -0.00002
39 Bend 3 4 5 122.71622 0.00004
40 Bend 3 4 13 117.97906 0.00004
41 Bend 3 21 22 104.24515 0.00006
42 Bend 4 3 21 109.15055 0.00017
43 Bend 4 3 23 109.54021 -0.00004
44 Bend 4 5 6 121.39233 0.00000
45 Bend 4 5 11 119.67073 -0.00004
46 Bend 4 13 17 119.19696 -0.00016
47 Bend 4 13 18 117.57835 -0.00006
48 Bend 5 4 13 119.30095 -0.00008
49 Bend 5 6 14 115.39480 0.00005
50 Bend 6 1 7 121.57824 0.00000
51 Bend 6 5 11 118.89021 0.00004
52 Bend 6 14 19 119.94098 0.00012
53 Bend 6 14 20 118.11595 -0.00004
54 Bend 8 7 9 106.49422 0.00009
55 Bend 8 7 10 110.44711 -0.00016
56 Bend 9 7 10 108.12199 0.00000
57 Bend 15 12 16 121.78711 0.00014
58 Bend 17 13 18 123.22001 0.00022
59 Bend 19 14 20 121.93467 -0.00007
60 Bend 21 3 23 108.06653 0.00001
61 Torsion 1 2 3 4 24.15327 0.00007
62 Torsion 1 2 3 21 -96.63490 -0.00006
63 Torsion 1 2 3 23 143.95278 -0.00002
64 Torsion 1 2 12 15 157.98153 -0.00005
65 Torsion 1 2 12 16 -24.23791 0.00003
66 Torsion 1 6 5 4 6.47195 0.00007
67 Torsion 1 6 5 11 -171.03306 0.00003
68 Torsion 1 6 14 19 11.41967 -0.00007
69 Torsion 1 6 14 20 -169.61481 0.00002
70 Torsion 2 1 6 5 -3.33840 -0.00005
71 Torsion 2 1 6 14 -178.39143 -0.00003
72 Torsion 2 1 7 8 -135.73125 0.00018
73 Torsion 2 1 7 9 106.92988 0.00010
74 Torsion 2 1 7 10 -13.55746 0.00007
75 Torsion 2 3 4 5 -20.34613 -0.00003
76 Torsion 2 3 4 13 160.36529 -0.00004
77 Torsion 2 3 21 22 -68.68063 0.00002
78 Torsion 3 2 1 6 -13.38201 -0.00003
79 Torsion 3 2 1 7 161.19527 -0.00006
80 Torsion 3 2 12 15 -16.01164 -0.00004
81 Torsion 3 2 12 16 161.76891 0.00004
82 Torsion 3 4 5 6 7.06608 -0.00003
83 Torsion 3 4 5 11 -175.44806 0.00002
84 Torsion 3 4 13 17 175.82426 0.00007
85 Torsion 3 4 13 18 -4.93700 0.00006
86 Torsion 4 3 2 12 -162.07017 0.00005
87 Torsion 4 3 21 22 170.47059 0.00002
88 Torsion 4 5 6 14 -178.10049 0.00006
89 Torsion 5 4 3 21 101.91419 -0.00004
90 Torsion 5 4 3 23 -139.94760 0.00005
91 Torsion 5 4 13 17 -3.48936 0.00006
92 Torsion 5 4 13 18 175.74937 0.00005
93 Torsion 5 6 1 7 -177.94893 -0.00002
94 Torsion 5 6 14 19 -163.89021 -0.00005
95 Torsion 5 6 14 20 15.07531 0.00004
96 Torsion 6 1 2 12 173.41178 -0.00001
97 Torsion 6 1 7 8 38.54914 0.00015
98 Torsion 6 1 7 9 -78.78973 0.00007
99 Torsion 6 1 7 10 160.72293 0.00003
100 Torsion 6 5 4 13 -173.65436 -0.00001
101 Torsion 7 1 2 12 -12.01093 -0.00004
102 Torsion 7 1 6 14 6.99805 -0.00001
103 Torsion 11 5 4 13 3.83149 0.00004
104 Torsion 11 5 6 14 4.39451 0.00001
105 Torsion 12 2 3 21 77.14167 -0.00008
106 Torsion 12 2 3 23 -42.27065 -0.00004
107 Torsion 13 4 3 21 -77.37439 -0.00005
108 Torsion 13 4 3 23 40.76382 0.00004
109 Torsion 22 21 3 23 51.41195 -0.00003
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.07230E-07
Largest S eigenvalue : 5.84426E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.07D-07 9.34D-07 1.05D-06 1.19D-06 3.02D-06 5.84D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 126736.6
Time prior to 1st pass: 126736.6
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685029
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2612666475 -2.23D+03 8.60D-05 6.47D-04127098.1
d= 0,ls=0.0,diis 2 -960.2613559849 -8.93D-05 2.75D-05 6.02D-05127459.2
d= 0,ls=0.0,diis 3 -960.2613355032 2.05D-05 1.91D-05 2.84D-04127821.9
d= 0,ls=0.0,diis 4 -960.2613623496 -2.68D-05 2.59D-06 1.83D-06128183.9
d= 0,ls=0.0,diis 5 -960.2613624549 -1.05D-07 1.47D-06 8.28D-07128545.4
Total DFT energy = -960.261362454901
One electron energy = -3859.630560562508
Coulomb energy = 1746.924957567296
Exchange-Corr. energy = -120.216508454402
Nuclear repulsion energy = 1272.660748994713
Numeric. integr. density = 125.999944627173
Total iterative time = 1808.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011693D+01
MO Center= 3.2D-01, 2.8D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565131 7 C s 176 0.454895 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142441D+00
MO Center= -1.8D+00, 1.3D-01, -6.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.328867 12 N s 365 -0.224262 16 O s
278 -0.215780 13 N s 336 -0.215761 15 O s
Vector 19 Occ=2.000000D+00 E=-1.142121D+00
MO Center= -8.0D-01, -1.7D+00, 3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.328973 13 N s 423 0.222838 18 O s
394 0.218125 17 O s 249 -0.212942 12 N s
Vector 20 Occ=2.000000D+00 E=-1.139002D+00
MO Center= 2.9D+00, 1.2D+00, 4.9D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391374 14 N s 452 0.263643 19 O s
481 0.261140 20 O s 456 0.151240 19 O s
Vector 21 Occ=2.000000D+00 E=-9.631562D-01
MO Center= -1.9D+00, 2.3D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.293292 16 O s 336 0.285225 15 O s
369 -0.208367 16 O s 340 0.202815 15 O s
510 0.172279 21 O s 394 -0.165899 17 O s
423 0.153806 18 O s
Vector 22 Occ=2.000000D+00 E=-9.607270D-01
MO Center= -6.3D-01, -2.1D+00, 3.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.313873 17 O s 423 0.312121 18 O s
398 -0.225504 17 O s 427 0.221591 18 O s
279 -0.180210 13 N px 336 -0.170375 15 O s
365 0.168337 16 O s
Vector 23 Occ=2.000000D+00 E=-9.562907D-01
MO Center= 3.0D+00, 1.2D+00, 5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356071 19 O s 481 0.355011 20 O s
456 -0.255941 19 O s 485 0.251370 20 O s
309 -0.194041 14 N py
Vector 24 Occ=2.000000D+00 E=-9.424922D-01
MO Center= -1.5D+00, -7.8D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.463121 21 O s 514 0.306363 21 O s
64 0.157541 3 C s 506 -0.157037 21 O s
Vector 25 Occ=2.000000D+00 E=-8.112794D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.239325 6 C s 6 -0.215277 1 C s
35 -0.193624 2 C s 122 -0.186231 5 C s
93 -0.177890 4 C s
Vector 26 Occ=2.000000D+00 E=-7.505483D-01
MO Center= -3.2D-01, -4.0D-01, 9.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.264790 4 C s 35 0.205745 2 C s
6 0.169640 1 C s 122 -0.165764 5 C s
Vector 27 Occ=2.000000D+00 E=-7.377588D-01
MO Center= 4.5D-01, 2.7D-01, 8.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251690 6 C s 35 -0.183175 2 C s
93 -0.150454 4 C s
Vector 28 Occ=2.000000D+00 E=-6.695896D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295129 7 C s 6 0.220741 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325215D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207339 13 N s 307 -0.171207 14 N s
122 0.167686 5 C s
Vector 30 Occ=2.000000D+00 E=-6.097954D-01
MO Center= -2.5D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318805 3 C s 122 -0.265492 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746831D-01
MO Center= 1.2D-01, 9.1D-01, -7.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279657 7 C s 6 -0.218521 1 C s
278 -0.150852 13 N s
Vector 32 Occ=2.000000D+00 E=-4.990218D-01
MO Center= -3.9D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.222412 12 N s 340 0.201374 15 O s
336 0.187528 15 O s 307 0.185494 14 N s
369 0.168623 16 O s 365 0.164973 16 O s
35 0.157533 2 C s 485 -0.157109 20 O s
481 -0.154588 20 O s 151 -0.153992 6 C s
Vector 33 Occ=2.000000D+00 E=-4.902999D-01
MO Center= 1.6D-01, -1.3D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.179864 13 N s 456 -0.168369 19 O s
93 0.163338 4 C s 307 0.162288 14 N s
452 -0.158123 19 O s
Vector 34 Occ=2.000000D+00 E=-4.674800D-01
MO Center= 2.1D-01, -1.6D+00, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.189119 17 O s 427 0.188310 18 O s
188 0.181972 7 C s 394 0.179797 17 O s
423 0.176626 18 O s 278 -0.173877 13 N s
280 0.168804 13 N py
Vector 35 Occ=2.000000D+00 E=-4.524465D-01
MO Center= -5.0D-01, 2.0D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.198162 7 C s
Vector 36 Occ=2.000000D+00 E=-4.404290D-01
MO Center= 1.2D+00, 2.5D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.375076 7 C s 16 0.239884 1 C py
310 0.230394 14 N pz 14 0.152928 1 C s
101 0.151062 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348444D-01
MO Center= -8.2D-01, -8.2D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.224400 13 N pz 252 0.197337 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.281420D-01
MO Center= 4.4D-01, 7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.197391 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.246164D-01
MO Center= 3.9D-01, -2.3D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.151923 14 N px
Vector 40 Occ=2.000000D+00 E=-4.226688D-01
MO Center= -2.7D-01, 8.2D-02, -2.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.250975 7 C s 340 -0.175697 15 O s
250 -0.169398 12 N px
Vector 41 Occ=2.000000D+00 E=-4.136892D-01
MO Center= 3.5D-02, -6.1D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.174394 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.088836D-01
MO Center= -1.3D+00, -5.1D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182233 3 C s 251 0.166576 12 N py
Vector 43 Occ=2.000000D+00 E=-4.063333D-01
MO Center= 8.8D-01, -6.4D-01, 3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.147363 14 N py 427 0.145687 18 O s
456 0.142400 19 O s
Vector 44 Occ=2.000000D+00 E=-3.837241D-01
MO Center= 6.5D-01, 5.2D-01, 9.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.143137 1 C s 182 0.142682 7 C py
124 0.132461 5 C py 188 -0.131775 7 C s
Vector 45 Occ=2.000000D+00 E=-3.752258D-01
MO Center= -4.6D-01, 2.3D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.147773 3 C py
Vector 46 Occ=2.000000D+00 E=-3.320291D-01
MO Center= 3.8D-01, 2.5D+00, -3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241932 7 C pz 215 0.210677 9 H s
179 0.166044 7 C pz 187 0.157481 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203977D-01
MO Center= -3.8D-02, 1.3D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.157410 21 O pz 123 0.151138 5 C px
181 0.150656 7 C px
Vector 48 Occ=2.000000D+00 E=-3.052499D-01
MO Center= 5.7D-02, 1.1D+00, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.207031 1 C py 182 0.169890 7 C py
188 -0.159721 7 C s
Vector 49 Occ=2.000000D+00 E=-2.939289D-01
MO Center= 1.4D-01, 1.4D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.180308 7 C px 225 0.174821 10 H s
Vector 50 Occ=2.000000D+00 E=-2.664963D-01
MO Center= -5.3D-01, -4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.175574 21 O s 511 0.166710 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490717D-01
MO Center= 3.8D-01, -1.6D-03, -4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.184096 5 C pz 154 -0.180453 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.207069D-01
MO Center= -5.4D-01, 5.3D-01, -9.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.189950 16 O px 370 0.175871 16 O px
337 0.166023 15 O px 257 -0.160372 12 N s
453 -0.158221 19 O px
Vector 53 Occ=2.000000D+00 E=-2.119485D-01
MO Center= -1.2D+00, -7.3D-01, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.198425 17 O py 368 0.186402 16 O pz
339 -0.183314 15 O pz 400 0.179229 17 O py
343 -0.170946 15 O pz 372 0.169834 16 O pz
425 0.163318 18 O py 429 0.150044 18 O py
Vector 54 Occ=2.000000D+00 E=-2.102264D-01
MO Center= -9.9D-01, -2.7D-01, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.222284 12 N s 188 0.203032 7 C s
44 0.165202 2 C px 368 -0.164241 16 O pz
45 -0.161633 2 C py 339 0.154777 15 O pz
372 -0.154446 16 O pz
Vector 55 Occ=2.000000D+00 E=-2.078990D-01
MO Center= -4.7D-01, -2.5D+00, 3.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.266929 17 O pz 401 -0.242725 17 O pz
426 0.235044 18 O pz 430 0.213340 18 O pz
44 0.184945 2 C px 393 -0.179842 17 O pz
422 0.157553 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.065221D-01
MO Center= 2.3D+00, 8.1D-01, 4.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.267412 14 N s 484 -0.264632 20 O pz
488 -0.242106 20 O pz 455 0.206014 19 O pz
459 0.191032 19 O pz 188 0.189772 7 C s
480 -0.178268 20 O pz 160 0.173738 6 C px
Vector 57 Occ=2.000000D+00 E=-2.030915D-01
MO Center= 1.7D+00, 9.0D-01, 2.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.208903 19 O pz 459 0.191633 19 O pz
482 0.175378 20 O px 484 -0.173414 20 O pz
188 0.162689 7 C s 488 -0.158414 20 O pz
486 0.157699 20 O px
Vector 58 Occ=2.000000D+00 E=-1.929348D-01
MO Center= -1.2D+00, -4.2D-01, -2.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.232826 16 O px 370 0.221548 16 O px
425 -0.179624 18 O py 429 -0.169384 18 O py
362 0.157834 16 O px
Vector 59 Occ=2.000000D+00 E=-1.907690D-01
MO Center= -1.3D+00, 1.3D-01, -4.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.198679 15 O py 366 0.190397 16 O px
370 0.186964 16 O px 512 0.185155 21 O py
342 0.180935 15 O py 516 0.175148 21 O py
Vector 60 Occ=2.000000D+00 E=-1.832415D-01
MO Center= -1.7D-01, -1.7D+00, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.195997 13 N px 396 0.193912 17 O py
400 0.193087 17 O py 429 -0.183071 18 O py
425 -0.179807 18 O py 395 0.167853 17 O px
431 -0.165149 18 O s 132 -0.162703 5 C py
402 0.153290 17 O s
Vector 61 Occ=2.000000D+00 E=-1.813437D-01
MO Center= 2.1D+00, 9.3D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.279413 19 O px 457 0.272710 19 O px
483 -0.245164 20 O py 487 -0.217484 20 O py
449 0.189505 19 O px 460 -0.183921 19 O s
317 0.179586 14 N py 479 -0.168340 20 O py
Vector 62 Occ=2.000000D+00 E=-1.741844D-01
MO Center= -3.3D-01, -9.9D-02, -2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.176266 2 C pz 516 0.174597 21 O py
512 0.171322 21 O py 9 0.171017 1 C pz
96 -0.160186 4 C pz 188 0.151905 7 C s
Vector 63 Occ=2.000000D+00 E=-1.100803D-01
MO Center= 1.8D-01, 7.3D-02, 6.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219324 6 C pz 158 -0.215308 6 C pz
38 0.195747 2 C pz 42 0.186974 2 C pz
96 0.167715 4 C pz 100 0.161967 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.809758D-02
MO Center= -7.8D-01, 3.4D-02, 4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.216424 1 C pz 256 -0.215653 12 N pz
252 -0.192042 12 N pz 9 0.189851 1 C pz
227 -0.179956 10 H s 129 -0.171502 5 C pz
285 0.168291 13 N pz 372 0.163393 16 O pz
343 0.158281 15 O pz 281 0.151606 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.125455D-02
MO Center= 1.2D+00, -6.7D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.841284 7 C s 16 -0.537807 1 C py
101 -0.332836 4 C s 74 -0.331278 3 C py
547 -0.283101 23 H s 314 0.281757 14 N pz
14 -0.277715 1 C s 310 0.246426 14 N pz
43 0.228727 2 C s 45 -0.220350 2 C py
Vector 66 Occ=0.000000D+00 E= 8.336311D-02
MO Center= -6.3D-02, -5.2D-02, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.711662 3 C pz 537 0.674053 22 H s
227 0.668591 10 H s 104 -0.566420 4 C pz
44 0.545915 2 C px 188 -0.369396 7 C s
189 0.368160 7 C px 547 -0.367172 23 H s
257 0.347188 12 N s 289 0.291431 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.803887D-02
MO Center= 1.4D-01, 3.1D+00, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.451607 7 C s 101 3.712669 4 C s
14 3.359696 1 C s 16 3.352955 1 C py
45 3.321904 2 C py 43 -2.919228 2 C s
74 2.759718 3 C py 44 2.609206 2 C px
207 1.878388 8 H s 217 1.849387 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119053D-01
MO Center= -1.6D+00, 1.3D-01, -4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.921234 7 C s 101 5.939283 4 C s
14 5.654865 1 C s 72 4.891226 3 C s
16 4.141266 1 C py 547 -3.960376 23 H s
73 -3.675290 3 C px 102 -2.924375 4 C px
45 2.719407 2 C py 190 2.672277 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192538D-01
MO Center= 3.0D-02, 1.1D+00, 9.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.077991 7 C s 217 3.486730 9 H s
227 -2.997772 10 H s 237 2.995743 11 H s
191 -2.119904 7 C pz 131 -2.054085 5 C px
75 -2.014293 3 C pz 101 2.006862 4 C s
16 1.782477 1 C py 74 1.779333 3 C py
Vector 70 Occ=0.000000D+00 E= 1.251673D-01
MO Center= 1.6D+00, 3.8D-01, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.459238 11 H s 188 -4.149063 7 C s
131 3.755320 5 C px 132 -2.919173 5 C py
207 -2.877959 8 H s 217 2.835219 9 H s
286 2.307742 13 N s 547 2.296111 23 H s
103 2.273113 4 C py 133 1.749517 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.370442D-01
MO Center= -1.5D+00, 7.2D-01, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.682090 10 H s 547 3.809377 23 H s
75 -3.540543 3 C pz 16 2.895107 1 C py
217 -2.799643 9 H s 74 2.494271 3 C py
537 -2.371080 22 H s 188 -2.256896 7 C s
104 2.002739 4 C pz 189 1.842177 7 C px
Vector 72 Occ=0.000000D+00 E= 1.406029D-01
MO Center= 1.7D-01, 1.5D+00, -7.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.131425 10 H s 207 -4.363244 8 H s
237 4.289417 11 H s 547 -4.036491 23 H s
189 3.133199 7 C px 73 -3.089201 3 C px
131 -2.955945 5 C px 188 -2.474420 7 C s
132 2.457985 5 C py 16 2.274543 1 C py
Vector 73 Occ=0.000000D+00 E= 1.458678D-01
MO Center= -2.7D-01, 5.8D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.500358 9 H s 227 -2.555864 10 H s
191 -2.320958 7 C pz 188 -2.086599 7 C s
207 -2.061275 8 H s 44 1.699704 2 C px
17 1.632099 1 C pz 75 1.574013 3 C pz
257 1.556606 12 N s 537 1.307650 22 H s
Vector 74 Occ=0.000000D+00 E= 1.520450D-01
MO Center= 3.7D-02, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.737436 7 C s 257 7.542366 12 N s
44 7.333401 2 C px 16 5.747481 1 C py
315 5.469707 14 N s 43 -5.275686 2 C s
14 4.405726 1 C s 190 4.227596 7 C py
101 4.064467 4 C s 45 3.518225 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668367D-01
MO Center= 2.7D-01, -1.7D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.285857 13 N s 103 -9.227052 4 C py
161 -3.891447 6 C py 45 -3.655495 2 C py
237 -2.616865 11 H s 160 -2.444300 6 C px
132 2.275430 5 C py 72 2.249982 3 C s
131 2.205323 5 C px 97 2.150504 4 C s
Vector 76 Occ=0.000000D+00 E= 1.780942D-01
MO Center= 8.7D-01, 3.0D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.156124 7 C s 16 -8.509195 1 C py
101 -7.812878 4 C s 14 -7.187394 1 C s
44 -5.713570 2 C px 315 5.284088 14 N s
72 -4.810393 3 C s 160 -4.563758 6 C px
190 -4.496288 7 C py 74 -3.978527 3 C py
Vector 77 Occ=0.000000D+00 E= 1.813482D-01
MO Center= -4.0D-02, 1.8D-01, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.974601 7 C s 16 -11.430814 1 C py
160 10.591977 6 C px 257 9.293148 12 N s
45 -9.244280 2 C py 14 -9.024105 1 C s
101 -8.719910 4 C s 15 -8.017325 1 C px
44 7.695607 2 C px 102 6.625931 4 C px
Vector 78 Occ=0.000000D+00 E= 1.869762D-01
MO Center= -6.6D-02, 9.0D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.661788 7 C s 16 8.026144 1 C py
44 7.244775 2 C px 101 7.109788 4 C s
14 6.715750 1 C s 45 4.407597 2 C py
160 4.334487 6 C px 190 4.201305 7 C py
315 -3.999015 14 N s 72 3.561109 3 C s
Vector 79 Occ=0.000000D+00 E= 1.938555D-01
MO Center= 1.7D-01, 4.0D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.565852 7 C s 14 11.722046 1 C s
101 11.013571 4 C s 16 10.088007 1 C py
45 7.641046 2 C py 190 7.527827 7 C py
286 -7.091016 13 N s 72 6.563579 3 C s
17 -6.558975 1 C pz 46 6.457735 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.980765D-01
MO Center= 8.0D-02, 9.1D-01, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.575184 4 C py 460 3.093815 19 O s
315 -3.068904 14 N s 547 2.772769 23 H s
191 -2.762964 7 C pz 237 2.482274 11 H s
16 2.278649 1 C py 227 -2.245925 10 H s
373 2.168819 16 O s 286 1.971919 13 N s
Vector 81 Occ=0.000000D+00 E= 2.083405D-01
MO Center= -7.4D-01, 1.0D+00, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.362591 3 C px 14 -5.871059 1 C s
101 -5.746790 4 C s 188 5.733249 7 C s
72 -5.579628 3 C s 207 4.910906 8 H s
547 4.222198 23 H s 46 3.843237 2 C pz
130 -3.770030 5 C s 190 -3.766945 7 C py
Vector 82 Occ=0.000000D+00 E= 2.156035D-01
MO Center= -1.3D+00, -4.0D-02, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.883340 3 C px 547 7.652393 23 H s
286 -3.917123 13 N s 207 -3.855140 8 H s
189 3.520236 7 C px 15 -3.341148 1 C px
257 -3.251716 12 N s 72 -2.557664 3 C s
101 -2.477039 4 C s 160 2.380573 6 C px
Vector 83 Occ=0.000000D+00 E= 2.174386D-01
MO Center= 1.1D-01, 1.4D+00, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.720492 7 C s 101 10.440707 4 C s
74 10.372851 3 C py 16 10.033362 1 C py
14 9.153983 1 C s 43 -6.229450 2 C s
72 6.098690 3 C s 44 5.878455 2 C px
217 5.135134 9 H s 286 -4.524267 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206155D-01
MO Center= -4.4D-01, -1.5D-02, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.084262 7 C s 102 -8.851944 4 C px
160 -8.358086 6 C px 257 -8.309574 12 N s
315 7.743290 14 N s 14 7.718990 1 C s
101 7.445068 4 C s 45 7.217202 2 C py
72 6.657010 3 C s 16 5.603870 1 C py
Vector 85 Occ=0.000000D+00 E= 2.233215D-01
MO Center= 4.9D-01, 9.9D-01, -7.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.791272 7 C s 44 -9.026031 2 C px
257 -8.429916 12 N s 315 5.562292 14 N s
344 5.455536 15 O s 227 -4.421106 10 H s
489 -4.180351 20 O s 160 -4.130110 6 C px
15 3.379576 1 C px 74 -3.353161 3 C py
Vector 86 Occ=0.000000D+00 E= 2.307888D-01
MO Center= 1.5D+00, -7.7D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.247985 11 H s 131 -7.191910 5 C px
132 5.364670 5 C py 103 -5.268079 4 C py
73 -4.759527 3 C px 133 -4.605064 5 C pz
286 -3.618839 13 N s 162 2.722687 6 C pz
130 -2.147188 5 C s 74 2.041169 3 C py
Vector 87 Occ=0.000000D+00 E= 2.361619D-01
MO Center= 3.5D-01, 1.1D+00, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.726971 7 C s 101 11.752834 4 C s
14 11.714754 1 C s 16 11.456531 1 C py
227 -8.700303 10 H s 74 8.624653 3 C py
190 8.378683 7 C py 72 8.193242 3 C s
15 7.714891 1 C px 45 6.214697 2 C py
Vector 88 Occ=0.000000D+00 E= 2.402854D-01
MO Center= 6.4D-01, 1.6D-01, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.947978 7 C s 237 -6.058519 11 H s
131 5.505381 5 C px 14 5.188833 1 C s
489 -4.621882 20 O s 286 4.172462 13 N s
373 3.873567 16 O s 315 3.652881 14 N s
191 -3.638569 7 C pz 101 3.469724 4 C s
Vector 89 Occ=0.000000D+00 E= 2.445569D-01
MO Center= -5.2D-01, -7.5D-01, 1.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.379262 7 C s 257 7.419458 12 N s
344 -7.149267 15 O s 45 5.980083 2 C py
431 -5.022374 18 O s 101 4.981810 4 C s
44 4.848927 2 C px 14 4.808289 1 C s
16 4.289252 1 C py 259 -4.051914 12 N py
Vector 90 Occ=0.000000D+00 E= 2.474170D-01
MO Center= -5.2D-01, -2.3D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.126281 7 C s 75 12.112624 3 C pz
16 -10.981846 1 C py 74 -9.088314 3 C py
101 -6.441124 4 C s 315 -6.046164 14 N s
46 -5.817034 2 C pz 547 -5.778365 23 H s
286 -5.486931 13 N s 104 -5.380944 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.513386D-01
MO Center= 2.0D-01, -1.3D-01, 8.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.662898 7 C s 45 17.061684 2 C py
286 14.565687 13 N s 103 11.941985 4 C py
101 11.149185 4 C s 14 10.606267 1 C s
257 -9.355093 12 N s 315 -8.872764 14 N s
190 8.268591 7 C py 16 6.402725 1 C py
Vector 92 Occ=0.000000D+00 E= 2.574687D-01
MO Center= -6.6D-02, 1.0D+00, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.590181 7 C s 207 -7.512467 8 H s
257 6.690652 12 N s 16 6.406863 1 C py
46 5.499493 2 C pz 189 5.333213 7 C px
44 4.406220 2 C px 75 -4.314678 3 C pz
101 4.112266 4 C s 132 4.110354 5 C py
Vector 93 Occ=0.000000D+00 E= 2.601965D-01
MO Center= 3.5D-01, 9.0D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.696184 7 C s 16 -17.208990 1 C py
101 -9.195549 4 C s 74 -9.005384 3 C py
14 -8.054572 1 C s 227 -7.220192 10 H s
43 7.207542 2 C s 132 -7.115016 5 C py
161 7.084665 6 C py 315 -5.792141 14 N s
Vector 94 Occ=0.000000D+00 E= 2.676236D-01
MO Center= 1.4D-01, 2.8D-01, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.613782 14 N s 373 7.401961 16 O s
259 -6.690688 12 N py 286 5.162152 13 N s
344 -4.857035 15 O s 103 4.622916 4 C py
74 -4.561177 3 C py 16 -4.189107 1 C py
45 3.967956 2 C py 162 -3.924742 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.746963D-01
MO Center= 5.0D-01, 9.6D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.119002 7 C s 315 -9.681461 14 N s
74 -7.243396 3 C py 16 -6.384747 1 C py
73 5.759781 3 C px 43 5.376276 2 C s
160 5.370846 6 C px 287 5.072637 13 N px
101 -4.957741 4 C s 431 4.714311 18 O s
Vector 96 Occ=0.000000D+00 E= 2.784549D-01
MO Center= 4.5D-01, 5.1D-01, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.028900 7 C s 45 7.131076 2 C py
131 -6.204405 5 C px 402 6.073101 17 O s
489 6.042755 20 O s 287 -5.900336 13 N px
317 5.876591 14 N py 16 5.658106 1 C py
460 -5.290027 19 O s 237 5.248940 11 H s
Vector 97 Occ=0.000000D+00 E= 2.808954D-01
MO Center= 1.3D-01, 1.2D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.701047 7 C s 315 -14.292500 14 N s
257 -11.705885 12 N s 160 10.617796 6 C px
45 -7.839867 2 C py 16 -7.117587 1 C py
14 -7.033764 1 C s 43 6.653839 2 C s
287 -6.511453 13 N px 489 6.226327 20 O s
Vector 98 Occ=0.000000D+00 E= 2.896613D-01
MO Center= 4.2D-01, 6.5D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -13.139418 1 C py 161 11.552048 6 C py
315 -11.342279 14 N s 188 9.208123 7 C s
460 8.534269 19 O s 257 -8.257622 12 N s
43 7.944285 2 C s 317 -7.895891 14 N py
74 -6.948700 3 C py 132 -6.360680 5 C py
Vector 99 Occ=0.000000D+00 E= 2.925140D-01
MO Center= -9.0D-02, 4.2D-01, 3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.587521 7 C s 257 9.197443 12 N s
15 8.725098 1 C px 102 -7.233256 4 C px
161 6.843694 6 C py 14 6.190298 1 C s
344 -5.781172 15 O s 160 -5.676465 6 C px
103 5.041861 4 C py 131 5.010889 5 C px
Vector 100 Occ=0.000000D+00 E= 2.996649D-01
MO Center= 1.1D-01, 1.1D+00, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.543609 7 C s 16 -15.966420 1 C py
315 -11.518541 14 N s 17 -10.007680 1 C pz
101 -9.950467 4 C s 14 -9.830617 1 C s
74 -9.422680 3 C py 43 8.411545 2 C s
44 -8.399391 2 C px 162 7.981036 6 C pz
Vector 101 Occ=0.000000D+00 E= 2.999554D-01
MO Center= 1.8D-01, 1.7D-01, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.065483 1 C py 188 9.013871 7 C s
257 -8.505783 12 N s 74 -7.390653 3 C py
161 6.729953 6 C py 43 6.029511 2 C s
315 -5.630412 14 N s 44 -5.459732 2 C px
45 4.951152 2 C py 286 -4.838504 13 N s
Vector 102 Occ=0.000000D+00 E= 3.029423D-01
MO Center= -5.8D-02, -2.6D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.710553 7 C s 286 18.350571 13 N s
103 14.453817 4 C py 14 -10.668095 1 C s
44 -9.335842 2 C px 17 9.235699 1 C pz
16 -9.008476 1 C py 257 -8.404561 12 N s
132 -8.309591 5 C py 46 -8.138174 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.109893D-01
MO Center= 4.9D-01, 1.0D-01, 6.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.112577 7 C s 14 -17.556558 1 C s
16 -17.020477 1 C py 101 -16.585550 4 C s
44 -15.881674 2 C px 72 -12.142928 3 C s
315 12.030845 14 N s 160 -11.385176 6 C px
45 -10.818148 2 C py 190 -9.907330 7 C py
Vector 104 Occ=0.000000D+00 E= 3.155534D-01
MO Center= -5.3D-02, 1.9D-01, -4.8D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.632079 7 C s 74 -14.618338 3 C py
101 -11.619999 4 C s 44 -11.441437 2 C px
14 -11.195308 1 C s 286 11.186010 13 N s
16 -9.731813 1 C py 287 9.389923 13 N px
73 9.225204 3 C px 402 -9.169893 17 O s
Vector 105 Occ=0.000000D+00 E= 3.171837D-01
MO Center= 2.0D-01, 3.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -21.550138 6 C px 315 20.525925 14 N s
257 -18.193699 12 N s 44 -16.407969 2 C px
286 -12.030231 13 N s 15 10.479035 1 C px
188 -9.344805 7 C s 45 9.301830 2 C py
103 -8.718137 4 C py 161 -8.666017 6 C py
Vector 106 Occ=0.000000D+00 E= 3.261990D-01
MO Center= -2.8D-01, 1.0D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.268563 7 C s 45 16.155625 2 C py
103 11.892386 4 C py 101 10.318921 4 C s
16 10.183814 1 C py 14 9.577586 1 C s
286 9.190802 13 N s 257 -8.185453 12 N s
190 7.125626 7 C py 15 6.867460 1 C px
Vector 107 Occ=0.000000D+00 E= 3.271784D-01
MO Center= -2.8D-01, 1.7D-02, 2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.293678 7 C s 103 13.803879 4 C py
45 12.547735 2 C py 257 -11.180657 12 N s
161 9.594569 6 C py 101 9.516088 4 C s
286 8.964735 13 N s 317 -8.617600 14 N py
15 8.470736 1 C px 132 -8.103214 5 C py
Vector 108 Occ=0.000000D+00 E= 3.326839D-01
MO Center= -8.4D-02, -2.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.629539 12 N s 160 -8.283059 6 C px
44 -7.882107 2 C px 315 7.187499 14 N s
188 -7.156376 7 C s 132 5.893734 5 C py
287 5.878962 13 N px 15 4.853243 1 C px
45 4.842390 2 C py 344 4.649668 15 O s
Vector 109 Occ=0.000000D+00 E= 3.398349D-01
MO Center= -3.0D-01, -6.9D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.678697 7 C s 16 11.976672 1 C py
257 -10.829367 12 N s 101 10.508548 4 C s
315 -9.604035 14 N s 103 9.206145 4 C py
14 8.705604 1 C s 72 7.714180 3 C s
286 7.506184 13 N s 45 7.010955 2 C py
Vector 110 Occ=0.000000D+00 E= 3.415998D-01
MO Center= -1.7D-01, 1.4D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.618872 7 C s 315 -6.832865 14 N s
257 -6.260228 12 N s 16 -4.931938 1 C py
43 4.632623 2 C s 44 -3.284699 2 C px
161 3.051302 6 C py 160 3.024254 6 C px
17 2.983588 1 C pz 101 -2.603842 4 C s
Vector 111 Occ=0.000000D+00 E= 3.464602D-01
MO Center= 4.8D-01, -1.1D-01, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.374757 7 C s 16 -15.261712 1 C py
286 -13.741027 13 N s 101 -10.074990 4 C s
45 -10.022525 2 C py 103 -9.057362 4 C py
14 -8.715662 1 C s 44 -8.668072 2 C px
43 7.574187 2 C s 190 -6.728959 7 C py
Vector 112 Occ=0.000000D+00 E= 3.518321D-01
MO Center= -6.3D-02, -4.2D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.730251 2 C px 188 -12.609001 7 C s
15 12.274346 1 C px 45 11.291958 2 C py
257 -9.543427 12 N s 160 -9.341350 6 C px
103 6.426370 4 C py 190 5.374713 7 C py
227 -5.303225 10 H s 14 5.245745 1 C s
Vector 113 Occ=0.000000D+00 E= 3.579679D-01
MO Center= 1.7D-01, 3.8D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.635310 7 C s 286 7.432503 13 N s
45 6.611763 2 C py 101 6.268493 4 C s
44 5.460703 2 C px 16 5.397652 1 C py
103 5.382973 4 C py 14 5.204568 1 C s
17 -4.717813 1 C pz 162 4.143757 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.665422D-01
MO Center= 2.9D-01, 1.6D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -6.635256 1 C py 73 -5.799593 3 C px
162 -5.703734 6 C pz 17 4.799368 1 C pz
188 4.707609 7 C s 286 4.397040 13 N s
102 3.994719 4 C px 287 -3.843402 13 N px
431 -3.512762 18 O s 132 -3.414414 5 C py
Vector 115 Occ=0.000000D+00 E= 3.673144D-01
MO Center= -1.5D-02, -4.1D-02, 7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.861738 7 C s 16 -16.287008 1 C py
101 -12.245578 4 C s 14 -10.553974 1 C s
15 -8.806608 1 C px 74 -8.568840 3 C py
72 -8.531338 3 C s 43 7.038887 2 C s
190 -5.815939 7 C py 102 5.548277 4 C px
Vector 116 Occ=0.000000D+00 E= 3.743342D-01
MO Center= -5.2D-01, 1.0D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -7.261674 2 C px 257 -7.116607 12 N s
286 -6.728907 13 N s 15 4.745542 1 C px
131 -4.709767 5 C px 101 4.287857 4 C s
188 -4.062755 7 C s 547 -3.905661 23 H s
72 3.802333 3 C s 317 -3.763669 14 N py
Vector 117 Occ=0.000000D+00 E= 3.788304D-01
MO Center= -3.7D-01, -1.1D-01, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.842747 7 C s 16 -13.650510 1 C py
101 -11.091665 4 C s 14 -8.757946 1 C s
74 -8.124749 3 C py 72 -8.022718 3 C s
75 6.699846 3 C pz 102 5.347468 4 C px
43 4.634986 2 C s 190 -4.294876 7 C py
Vector 118 Occ=0.000000D+00 E= 3.795822D-01
MO Center= 1.0D+00, -2.4D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.312002 7 C s 14 -18.542958 1 C s
101 -18.022164 4 C s 16 -16.903595 1 C py
45 -13.890717 2 C py 72 -11.465209 3 C s
190 -10.035434 7 C py 315 9.148440 14 N s
17 7.510742 1 C pz 130 -7.450824 5 C s
Vector 119 Occ=0.000000D+00 E= 3.873536D-01
MO Center= -9.6D-02, 4.2D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.004878 7 C s 16 8.939783 1 C py
74 8.563711 3 C py 132 -8.286740 5 C py
46 7.516721 2 C pz 315 7.070862 14 N s
101 6.716494 4 C s 103 6.108897 4 C py
287 -6.044574 13 N px 44 5.625255 2 C px
Vector 120 Occ=0.000000D+00 E= 3.956114D-01
MO Center= -4.3D-01, -1.9D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.802601 7 C s 103 -11.735030 4 C py
160 -11.415202 6 C px 132 10.931507 5 C py
161 -10.625739 6 C py 16 9.746609 1 C py
15 9.725650 1 C px 74 9.313886 3 C py
14 7.933794 1 C s 72 7.924794 3 C s
Vector 121 Occ=0.000000D+00 E= 4.005521D-01
MO Center= -3.5D-01, -3.3D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.028281 1 C px 188 10.460654 7 C s
16 -9.035720 1 C py 257 -8.967205 12 N s
160 7.939643 6 C px 72 -6.173790 3 C s
102 5.845422 4 C px 287 -5.404997 13 N px
101 -5.000631 4 C s 131 -4.978087 5 C px
Vector 122 Occ=0.000000D+00 E= 4.089519D-01
MO Center= 4.9D-01, 2.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.865902 14 N s 45 9.440490 2 C py
188 -9.266528 7 C s 259 -7.853183 12 N py
161 6.398660 6 C py 14 5.740109 1 C s
74 -5.256844 3 C py 373 5.146143 16 O s
75 4.762648 3 C pz 101 4.731150 4 C s
Vector 123 Occ=0.000000D+00 E= 4.126914D-01
MO Center= -5.0D-01, -1.6D-01, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.381422 14 N py 45 5.888661 2 C py
132 -5.844980 5 C py 161 5.645798 6 C py
259 -5.601309 12 N py 287 -5.556999 13 N px
46 5.450751 2 C pz 260 -5.433421 12 N pz
103 5.286415 4 C py 489 -4.913779 20 O s
Vector 124 Occ=0.000000D+00 E= 4.148549D-01
MO Center= 3.3D-01, -2.1D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.650463 7 C s 45 12.650837 2 C py
14 10.568859 1 C s 103 9.897161 4 C py
101 9.258416 4 C s 132 -8.679680 5 C py
72 7.435965 3 C s 75 6.380311 3 C pz
257 -5.900921 12 N s 74 -5.802802 3 C py
Vector 125 Occ=0.000000D+00 E= 4.183253D-01
MO Center= 4.7D-01, 1.1D-01, -3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.463273 7 C s 15 -13.247998 1 C px
257 -9.760951 12 N s 16 -9.183002 1 C py
160 7.932546 6 C px 131 -6.959042 5 C px
14 -6.947142 1 C s 101 -6.140994 4 C s
43 6.071523 2 C s 45 -5.282945 2 C py
Vector 126 Occ=0.000000D+00 E= 4.222372D-01
MO Center= 9.9D-02, 3.7D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.609349 1 C py 188 10.213496 7 C s
287 -9.130451 13 N px 102 8.340001 4 C px
14 -7.471602 1 C s 72 -6.433758 3 C s
431 -6.261580 18 O s 131 -6.087461 5 C px
101 -5.591296 4 C s 74 -5.542473 3 C py
Vector 127 Occ=0.000000D+00 E= 4.289542D-01
MO Center= -4.0D-01, 1.0D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.807571 12 N s 188 7.891041 7 C s
160 -7.699681 6 C px 259 -7.081859 12 N py
72 -6.560475 3 C s 286 6.426594 13 N s
104 6.269554 4 C pz 101 -6.068950 4 C s
132 5.506864 5 C py 15 5.357883 1 C px
Vector 128 Occ=0.000000D+00 E= 4.310992D-01
MO Center= -5.6D-01, -4.7D-01, -6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -7.776567 13 N px 15 6.888298 1 C px
431 -4.731036 18 O s 102 4.419075 4 C px
317 -4.219451 14 N py 188 4.129925 7 C s
45 -4.100725 2 C py 315 -4.082805 14 N s
73 -4.073825 3 C px 44 -4.034420 2 C px
Vector 129 Occ=0.000000D+00 E= 4.336882D-01
MO Center= -2.5D-01, -6.9D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.407604 7 C s 104 -6.590694 4 C pz
45 -6.067945 2 C py 289 5.313158 13 N pz
16 4.516714 1 C py 103 -4.359599 4 C py
46 4.218710 2 C pz 286 3.956985 13 N s
132 3.611015 5 C py 184 3.523326 7 C s
Vector 130 Occ=0.000000D+00 E= 4.408093D-01
MO Center= 6.0D-01, 4.3D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.029378 7 C s 16 -25.566441 1 C py
101 -16.626127 4 C s 14 -12.438379 1 C s
43 12.013047 2 C s 74 -9.806438 3 C py
45 -8.665709 2 C py 72 -8.144558 3 C s
162 -7.912695 6 C pz 17 6.839791 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.464796D-01
MO Center= 3.9D-02, 4.8D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -23.028982 1 C py 101 -9.268660 4 C s
161 7.784505 6 C py 131 6.856069 5 C px
257 -6.194371 12 N s 17 6.082585 1 C pz
43 5.927705 2 C s 188 5.734952 7 C s
72 -5.559401 3 C s 216 5.380612 9 H s
Vector 132 Occ=0.000000D+00 E= 4.474246D-01
MO Center= 3.0D-01, -4.3D-01, -5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.849025 5 C px 44 -11.414530 2 C px
160 -11.395896 6 C px 287 9.865997 13 N px
102 -9.143969 4 C px 74 -9.029866 3 C py
188 8.740151 7 C s 257 -7.574137 12 N s
161 -7.235737 6 C py 73 6.324563 3 C px
Vector 133 Occ=0.000000D+00 E= 4.522317D-01
MO Center= -4.3D-01, -5.8D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.804473 7 C s 16 -7.798814 1 C py
74 -7.386100 3 C py 160 -6.874743 6 C px
286 6.239823 13 N s 162 5.714991 6 C pz
72 -5.344761 3 C s 316 5.154211 14 N px
17 -5.054104 1 C pz 104 4.955394 4 C pz
Vector 134 Occ=0.000000D+00 E= 4.539533D-01
MO Center= -1.0D-01, 9.6D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.952700 7 C s 16 14.176895 1 C py
14 14.120895 1 C s 101 13.673127 4 C s
45 11.260575 2 C py 44 10.992017 2 C px
73 -8.790779 3 C px 259 -8.230066 12 N py
46 8.086116 2 C pz 344 -7.708173 15 O s
Vector 135 Occ=0.000000D+00 E= 4.567155D-01
MO Center= 3.4D-01, 1.3D+00, -2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.036881 7 C s 15 13.597871 1 C px
16 11.524874 1 C py 317 -10.397114 14 N py
101 8.867010 4 C s 14 8.097782 1 C s
460 7.661594 19 O s 160 -7.403314 6 C px
489 -7.335537 20 O s 316 6.929983 14 N px
Vector 136 Occ=0.000000D+00 E= 4.598520D-01
MO Center= 3.6D-02, -6.0D-01, 7.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.239239 2 C px 15 -10.629020 1 C px
160 9.812725 6 C px 316 -6.520820 14 N px
45 -6.231489 2 C py 258 -4.845582 12 N px
73 -4.788091 3 C px 75 -4.291757 3 C pz
162 4.249399 6 C pz 288 -3.763126 13 N py
Vector 137 Occ=0.000000D+00 E= 4.700500D-01
MO Center= -3.3D-03, 7.9D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -13.408344 2 C py 74 11.758674 3 C py
103 -11.418922 4 C py 16 10.859261 1 C py
46 10.833269 2 C pz 161 -9.538181 6 C py
17 -9.474124 1 C pz 132 8.772713 5 C py
257 7.706321 12 N s 227 7.133800 10 H s
Vector 138 Occ=0.000000D+00 E= 4.711281D-01
MO Center= -5.2D-02, 2.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.720802 7 C s 45 12.371109 2 C py
101 10.097095 4 C s 16 9.993339 1 C py
14 8.295624 1 C s 131 -6.053391 5 C px
259 -5.756904 12 N py 190 5.373723 7 C py
160 5.224001 6 C px 317 -5.074806 14 N py
Vector 139 Occ=0.000000D+00 E= 4.771432D-01
MO Center= 8.9D-02, -4.3D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.699230 7 C s 16 -9.482708 1 C py
316 -7.097772 14 N px 257 -6.930166 12 N s
14 -6.887935 1 C s 402 6.537499 17 O s
101 -6.335950 4 C s 132 -5.953921 5 C py
489 5.852433 20 O s 44 -5.827176 2 C px
Vector 140 Occ=0.000000D+00 E= 4.802966D-01
MO Center= 3.3D-01, -7.0D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -16.275647 4 C py 132 16.184693 5 C py
161 -13.960296 6 C py 317 11.020897 14 N py
74 10.767009 3 C py 45 -7.638464 2 C py
288 7.106546 13 N py 489 6.104725 20 O s
259 5.783071 12 N py 188 5.538268 7 C s
Vector 141 Occ=0.000000D+00 E= 4.883819D-01
MO Center= -3.9D-01, 2.7D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.485932 14 N py 161 -8.095139 6 C py
45 7.664575 2 C py 15 -7.663697 1 C px
257 -7.608227 12 N s 259 -7.169711 12 N py
373 5.412182 16 O s 132 5.269071 5 C py
39 -4.883715 2 C s 17 -4.836062 1 C pz
Vector 142 Occ=0.000000D+00 E= 4.922798D-01
MO Center= 1.5D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -14.644965 4 C py 288 10.273161 13 N py
74 9.309446 3 C py 132 8.341466 5 C py
431 8.010660 18 O s 97 -6.715041 4 C s
131 6.665955 5 C px 44 6.362492 2 C px
161 -6.098563 6 C py 317 5.981948 14 N py
Vector 143 Occ=0.000000D+00 E= 4.969282D-01
MO Center= -9.5D-01, 8.9D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.555891 7 C s 15 11.189210 1 C px
160 -8.106501 6 C px 402 -6.317230 17 O s
286 6.255809 13 N s 259 5.981568 12 N py
191 -5.844906 7 C pz 10 5.674857 1 C s
373 -4.865422 16 O s 102 -4.814938 4 C px
Vector 144 Occ=0.000000D+00 E= 5.020469D-01
MO Center= -4.6D-02, -7.5D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.378093 2 C px 287 -12.608182 13 N px
74 11.356350 3 C py 102 10.568561 4 C px
15 -9.990499 1 C px 73 -8.789528 3 C px
402 7.234050 17 O s 160 7.007548 6 C px
315 6.923177 14 N s 431 -6.352460 18 O s
center of mass
--------------
x = 0.05515141 y = -0.02675767 z = 0.03537109
moments of inertia (a.u.)
------------------
3795.153521377114 -136.464605943504 -656.257437344462
-136.464605943504 3576.363150184876 207.308187427185
-656.257437344462 207.308187427185 6604.424709538102
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.389410 -3.110146 -3.110146 5.830882
1 0 1 0 0.841269 -0.918867 -0.918867 2.679003
1 0 0 1 -0.224901 -1.289051 -1.289051 2.353200
2 2 0 0 -104.300880 -863.923558 -863.923558 1623.546235
2 1 1 0 0.068067 -38.022362 -38.022362 76.112791
2 1 0 1 -4.810324 -171.240988 -171.240988 337.671652
2 0 2 0 -102.356427 -935.321580 -935.321580 1768.286732
2 0 1 1 0.114748 54.164306 54.164306 -108.213863
2 0 0 2 -75.160487 -139.259736 -139.259736 203.358985
Line search:
step= 1.00 grad=-2.2D-05 hess= 4.5D-06 energy= -960.261362 mode=downhill
new step= 2.44 predicted energy= -960.261372
--------
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 C 6.0000 0.20660544 1.37085283 -0.04288182
2 C 6.0000 -0.99384776 0.69597266 -0.19059716
3 C 6.0000 -1.13009067 -0.78849334 -0.37127098
4 C 6.0000 0.05832071 -1.46410907 0.19901234
5 C 6.0000 1.22996062 -0.82440217 0.40731847
6 C 6.0000 1.34661217 0.56680850 0.22935613
7 C 6.0000 0.32351684 2.84677467 -0.28139917
8 H 1.0000 1.22877763 3.05075871 -0.84851238
9 H 1.0000 0.42602674 3.38958005 0.65893290
10 H 1.0000 -0.54936922 3.22903344 -0.79836129
11 H 1.0000 2.08758154 -1.37770424 0.75851563
12 N 7.0000 -2.22900310 1.37417341 -0.32582655
13 N 7.0000 -0.04866156 -2.85197006 0.51887499
14 N 7.0000 2.64696088 1.10071032 0.44706910
15 O 8.0000 -3.16351246 0.74806456 -0.85095777
16 O 8.0000 -2.37665965 2.52008676 0.09938798
17 O 8.0000 0.94806647 -3.45912708 0.90428190
18 O 8.0000 -1.15185449 -3.37857614 0.40694445
19 O 8.0000 2.79106956 2.31106912 0.61732902
20 O 8.0000 3.59839190 0.31786323 0.48029467
21 O 8.0000 -1.24639220 -1.14451852 -1.75465977
22 H 1.0000 -2.11550624 -0.81400470 -2.01097955
23 H 1.0000 -2.02930083 -1.13296664 0.14258566
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.5388271698
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8064104620 2.7295434721 2.4589010063
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.08200E-07
Largest S eigenvalue : 5.86076E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.08D-07 9.34D-07 1.05D-06 1.19D-06 3.02D-06 5.86D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 128550.2
Time prior to 1st pass: 128550.2
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685018
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2611562217 -2.23D+03 1.22D-04 1.32D-03128912.6
d= 0,ls=0.0,diis 2 -960.2613459128 -1.90D-04 1.82D-05 2.90D-05129273.1
d= 0,ls=0.0,diis 3 -960.2613458696 4.31D-08 1.03D-05 4.79D-05129634.6
d= 0,ls=0.0,diis 4 -960.2613496630 -3.79D-06 4.13D-06 8.03D-06129996.5
d= 0,ls=0.0,diis 5 -960.2613503241 -6.61D-07 1.69D-06 1.56D-06130357.9
Total DFT energy = -960.261350324136
One electron energy = -3859.388917876212
Coulomb energy = 1746.802966138744
Exchange-Corr. energy = -120.214225756516
Nuclear repulsion energy = 1272.538827169849
Numeric. integr. density = 125.999943275606
Total iterative time = 1807.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011688D+01
MO Center= 3.2D-01, 2.8D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565130 7 C s 176 0.454895 7 C s
Vector 18 Occ=2.000000D+00 E=-1.141831D+00
MO Center= -4.0D-01, -2.5D+00, 4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.365476 13 N s 423 0.247149 18 O s
394 0.240833 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141399D+00
MO Center= -2.1D+00, 8.7D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.363415 12 N s 365 -0.248160 16 O s
336 -0.240310 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139676D+00
MO Center= 2.9D+00, 1.2D+00, 4.9D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.390727 14 N s 452 -0.264340 19 O s
481 -0.259790 20 O s 456 -0.151733 19 O s
Vector 21 Occ=2.000000D+00 E=-9.624096D-01
MO Center= -1.7D+00, -3.9D-02, -2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.280989 16 O s 336 -0.271455 15 O s
369 0.199602 16 O s 340 -0.193356 15 O s
394 0.187106 17 O s 423 -0.174582 18 O s
510 -0.173478 21 O s
Vector 22 Occ=2.000000D+00 E=-9.601450D-01
MO Center= -7.6D-01, -1.9D+00, 3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.301761 17 O s 423 0.300727 18 O s
398 -0.216578 17 O s 427 0.213055 18 O s
336 -0.188989 15 O s 365 0.188281 16 O s
279 -0.173537 13 N px
Vector 23 Occ=2.000000D+00 E=-9.569744D-01
MO Center= 3.0D+00, 1.2D+00, 5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 -0.355528 20 O s 452 0.354902 19 O s
456 0.255016 19 O s 485 -0.251499 20 O s
309 0.193893 14 N py
Vector 24 Occ=2.000000D+00 E=-9.423369D-01
MO Center= -1.5D+00, -7.8D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.462024 21 O s 514 -0.305671 21 O s
64 -0.157201 3 C s 506 0.156641 21 O s
Vector 25 Occ=2.000000D+00 E=-8.113521D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.239750 6 C s 6 -0.215367 1 C s
35 -0.193227 2 C s 122 -0.186353 5 C s
93 -0.177632 4 C s
Vector 26 Occ=2.000000D+00 E=-7.505309D-01
MO Center= -3.2D-01, -3.9D-01, 8.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.264599 4 C s 35 0.206087 2 C s
6 0.169605 1 C s 122 -0.165902 5 C s
Vector 27 Occ=2.000000D+00 E=-7.378003D-01
MO Center= 4.4D-01, 2.7D-01, 8.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251277 6 C s 35 0.183244 2 C s
93 0.151124 4 C s
Vector 28 Occ=2.000000D+00 E=-6.696479D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.294949 7 C s 6 -0.220834 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325916D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207603 13 N s 307 -0.171146 14 N s
122 0.167679 5 C s
Vector 30 Occ=2.000000D+00 E=-6.097603D-01
MO Center= -2.5D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318597 3 C s 122 0.265529 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746990D-01
MO Center= 1.2D-01, 9.1D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279753 7 C s 6 -0.218408 1 C s
278 -0.150979 13 N s
Vector 32 Occ=2.000000D+00 E=-4.989553D-01
MO Center= -3.2D-01, 1.0D+00, -9.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.219866 12 N s 340 0.199251 15 O s
307 0.188880 14 N s 336 0.185847 15 O s
369 0.165145 16 O s 365 0.161469 16 O s
485 -0.159689 20 O s 481 -0.157119 20 O s
35 0.156701 2 C s 151 -0.155910 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903238D-01
MO Center= 1.2D-01, -1.2D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.179418 13 N s 456 0.166836 19 O s
93 -0.163651 4 C s 307 -0.159172 14 N s
452 0.156599 19 O s 369 0.151882 16 O s
Vector 34 Occ=2.000000D+00 E=-4.674638D-01
MO Center= 2.0D-01, -1.6D+00, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.188776 17 O s 427 -0.188579 18 O s
188 -0.183290 7 C s 394 -0.179616 17 O s
423 -0.176859 18 O s 278 0.173968 13 N s
280 -0.168810 13 N py 424 0.150132 18 O px
Vector 35 Occ=2.000000D+00 E=-4.523074D-01
MO Center= -4.8D-01, 1.9D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.190695 7 C s
Vector 36 Occ=2.000000D+00 E=-4.405957D-01
MO Center= 1.3D+00, 3.2D-01, 3.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.378915 7 C s 16 0.242940 1 C py
310 0.236403 14 N pz 14 0.154765 1 C s
101 0.150863 4 C s 306 0.150572 14 N pz
Vector 37 Occ=2.000000D+00 E=-4.345331D-01
MO Center= -8.2D-01, -8.7D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.227111 13 N pz 252 -0.194940 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.281574D-01
MO Center= 5.3D-01, 7.1D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.193888 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.246766D-01
MO Center= 3.2D-01, -1.5D-01, 2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.151105 14 N px
Vector 40 Occ=2.000000D+00 E=-4.226000D-01
MO Center= -3.5D-01, 1.9D-02, -2.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.249360 7 C s 340 -0.176932 15 O s
250 -0.171007 12 N px
Vector 41 Occ=2.000000D+00 E=-4.135627D-01
MO Center= 4.6D-02, -5.8D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.172802 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.086708D-01
MO Center= -1.3D+00, -5.1D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.180415 3 C s 251 -0.166098 12 N py
Vector 43 Occ=2.000000D+00 E=-4.064236D-01
MO Center= 8.4D-01, -6.5D-01, 3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.145652 14 N py 427 0.144729 18 O s
456 0.140164 19 O s
Vector 44 Occ=2.000000D+00 E=-3.838394D-01
MO Center= 6.4D-01, 5.1D-01, 9.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.143252 1 C s 182 0.142542 7 C py
124 0.133201 5 C py 188 -0.132421 7 C s
Vector 45 Occ=2.000000D+00 E=-3.752496D-01
MO Center= -4.7D-01, 3.2D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.147882 3 C py
Vector 46 Occ=2.000000D+00 E=-3.317594D-01
MO Center= 3.7D-01, 2.5D+00, -3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241417 7 C pz 215 0.210514 9 H s
179 0.165654 7 C pz 187 0.157417 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.205154D-01
MO Center= -3.5D-02, 1.4D-01, -4.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.157318 21 O pz 181 -0.151446 7 C px
123 -0.150414 5 C px
Vector 48 Occ=2.000000D+00 E=-3.050907D-01
MO Center= 5.9D-02, 1.1D+00, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.207320 1 C py 182 0.169883 7 C py
188 -0.158720 7 C s
Vector 49 Occ=2.000000D+00 E=-2.941665D-01
MO Center= 1.4D-01, 1.4D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179881 7 C px 225 0.174366 10 H s
Vector 50 Occ=2.000000D+00 E=-2.663704D-01
MO Center= -5.3D-01, -4.3D-01, -5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.176039 21 O s 511 -0.168373 21 O px
Vector 51 Occ=2.000000D+00 E=-2.491605D-01
MO Center= 3.9D-01, -2.2D-03, -4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.184234 5 C pz 154 0.180563 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.207477D-01
MO Center= -5.2D-01, 5.3D-01, -5.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.187949 16 O px 370 0.174061 16 O px
337 0.165687 15 O px 257 -0.161747 12 N s
453 -0.159516 19 O px
Vector 53 Occ=2.000000D+00 E=-2.118587D-01
MO Center= -1.0D+00, -1.1D+00, 1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.214609 17 O py 400 -0.193708 17 O py
425 -0.172087 18 O py 368 -0.163181 16 O pz
339 0.160923 15 O pz 429 -0.158061 18 O py
343 0.150232 15 O pz
Vector 54 Occ=2.000000D+00 E=-2.101712D-01
MO Center= -1.1D+00, 1.8D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.234184 12 N s 188 -0.190588 7 C s
368 0.184022 16 O pz 44 -0.182003 2 C px
339 -0.173787 15 O pz 372 0.172624 16 O pz
45 0.166537 2 C py 343 -0.161290 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078218D-01
MO Center= -4.4D-01, -2.5D+00, 4.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.270755 17 O pz 401 0.246360 17 O pz
426 -0.241299 18 O pz 430 -0.219165 18 O pz
393 0.182372 17 O pz 44 -0.181522 2 C px
422 -0.161777 18 O pz 188 0.150362 7 C s
Vector 56 Occ=2.000000D+00 E=-2.067516D-01
MO Center= 2.3D+00, 8.3D-01, 4.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.271712 20 O pz 315 -0.262153 14 N s
488 -0.248541 20 O pz 455 0.214809 19 O pz
459 0.199117 19 O pz 188 0.192080 7 C s
480 -0.182997 20 O pz 160 0.167436 6 C px
Vector 57 Occ=2.000000D+00 E=-2.032090D-01
MO Center= 1.5D+00, 8.8D-01, 2.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.198818 19 O pz 459 -0.182257 19 O pz
482 -0.177222 20 O px 484 0.161610 20 O pz
486 -0.159511 20 O px 188 -0.155968 7 C s
Vector 58 Occ=2.000000D+00 E=-1.928705D-01
MO Center= -1.1D+00, -8.0D-01, -3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.204438 16 O px 370 0.193679 16 O px
425 -0.184540 18 O py 429 -0.174272 18 O py
Vector 59 Occ=2.000000D+00 E=-1.906649D-01
MO Center= -1.5D+00, 5.3D-01, -4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.219483 16 O px 338 -0.216749 15 O py
370 -0.214565 16 O px 342 -0.197196 15 O py
512 -0.170366 21 O py 516 -0.160712 21 O py
Vector 60 Occ=2.000000D+00 E=-1.831141D-01
MO Center= -6.3D-02, -1.5D+00, 2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.195210 13 N px 396 -0.189107 17 O py
400 -0.188745 17 O py 429 0.182390 18 O py
425 0.179372 18 O py 132 0.166758 5 C py
395 -0.165691 17 O px 431 0.163103 18 O s
402 -0.152825 17 O s
Vector 61 Occ=2.000000D+00 E=-1.816741D-01
MO Center= 2.0D+00, 7.6D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.268990 19 O px 457 0.262418 19 O px
483 -0.239620 20 O py 487 -0.212736 20 O py
449 0.182396 19 O px 460 -0.176651 19 O s
317 0.170160 14 N py 479 -0.164546 20 O py
Vector 62 Occ=2.000000D+00 E=-1.741100D-01
MO Center= -3.2D-01, -9.4D-02, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.176649 2 C pz 516 -0.172726 21 O py
9 -0.171664 1 C pz 512 -0.169534 21 O py
96 0.160754 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.101633D-01
MO Center= 1.7D-01, 7.5D-02, 6.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219143 6 C pz 158 -0.214952 6 C pz
38 0.195994 2 C pz 42 0.187275 2 C pz
96 0.167738 4 C pz 100 0.161906 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.799673D-02
MO Center= -7.7D-01, 2.5D-02, 5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.216330 1 C pz 256 -0.215207 12 N pz
252 -0.191840 12 N pz 9 0.189856 1 C pz
227 -0.178612 10 H s 129 -0.171462 5 C pz
285 0.169424 13 N pz 372 0.163177 16 O pz
343 0.158304 15 O pz 281 0.152677 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.120887D-02
MO Center= 1.2D+00, -6.4D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.851930 7 C s 16 -0.546031 1 C py
74 -0.333607 3 C py 101 -0.332988 4 C s
314 0.281809 14 N pz 547 -0.281749 23 H s
14 -0.281556 1 C s 310 0.246385 14 N pz
43 0.229151 2 C s 45 -0.218170 2 C py
Vector 66 Occ=0.000000D+00 E= 8.323521D-02
MO Center= -6.5D-02, -5.6D-02, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.708470 3 C pz 537 -0.676282 22 H s
227 -0.666627 10 H s 104 0.565726 4 C pz
44 -0.554845 2 C px 188 0.376228 7 C s
189 -0.369897 7 C px 547 0.359407 23 H s
257 -0.358666 12 N s 289 -0.288957 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.804189D-02
MO Center= 1.4D-01, 3.1D+00, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.513786 7 C s 101 -3.680857 4 C s
16 -3.397218 1 C py 14 -3.384331 1 C s
45 -3.295175 2 C py 43 2.906457 2 C s
74 -2.753961 3 C py 44 -2.615041 2 C px
207 -1.879905 8 H s 217 -1.848688 9 H s
Vector 68 Occ=0.000000D+00 E= 1.118420D-01
MO Center= -1.6D+00, 1.4D-01, -4.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.960674 7 C s 101 5.879959 4 C s
14 5.658082 1 C s 72 4.887909 3 C s
16 4.164523 1 C py 547 -3.931356 23 H s
73 -3.658736 3 C px 102 -2.890333 4 C px
45 2.691430 2 C py 190 2.673423 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192253D-01
MO Center= 5.0D-02, 1.1D+00, 1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.937640 7 C s 217 3.449894 9 H s
237 3.047647 11 H s 227 -2.991011 10 H s
191 -2.099832 7 C pz 131 -2.089274 5 C px
75 -2.000522 3 C pz 101 1.924407 4 C s
16 1.743136 1 C py 537 -1.739116 22 H s
Vector 70 Occ=0.000000D+00 E= 1.251367D-01
MO Center= 1.6D+00, 4.0D-01, 4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.442743 11 H s 188 4.237736 7 C s
131 -3.743561 5 C px 132 2.905942 5 C py
207 2.891843 8 H s 217 -2.877917 9 H s
286 -2.277936 13 N s 547 -2.277182 23 H s
103 -2.267590 4 C py 133 -1.752024 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.370467D-01
MO Center= -1.5D+00, 7.5D-01, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.730417 10 H s 547 3.795095 23 H s
75 -3.513473 3 C pz 16 2.888533 1 C py
217 -2.770971 9 H s 74 2.473475 3 C py
537 -2.337787 22 H s 188 -2.214750 7 C s
104 2.001429 4 C pz 189 1.875188 7 C px
Vector 72 Occ=0.000000D+00 E= 1.406168D-01
MO Center= 1.5D-01, 1.4D+00, -7.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.050200 10 H s 207 -4.375694 8 H s
237 4.272114 11 H s 547 -4.113317 23 H s
73 -3.132368 3 C px 189 3.115773 7 C px
131 -2.955920 5 C px 188 -2.547315 7 C s
132 2.444913 5 C py 16 2.272490 1 C py
Vector 73 Occ=0.000000D+00 E= 1.457890D-01
MO Center= -2.8D-01, 5.9D-01, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.520911 9 H s 227 -2.614689 10 H s
191 -2.336093 7 C pz 188 -2.092913 7 C s
207 -2.044895 8 H s 44 1.645163 2 C px
17 1.636335 1 C pz 75 1.587024 3 C pz
257 1.496006 12 N s 537 1.307373 22 H s
Vector 74 Occ=0.000000D+00 E= 1.519915D-01
MO Center= 4.8D-02, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.902896 7 C s 257 7.527777 12 N s
44 7.311604 2 C px 16 5.844718 1 C py
315 5.496290 14 N s 43 -5.269737 2 C s
14 4.470833 1 C s 190 4.259260 7 C py
101 4.044424 4 C s 45 3.525481 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668375D-01
MO Center= 2.7D-01, -1.7D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.276185 13 N s 103 9.217473 4 C py
161 3.888515 6 C py 45 3.640145 2 C py
237 2.613802 11 H s 160 2.410858 6 C px
132 -2.277706 5 C py 72 -2.264435 3 C s
131 -2.196763 5 C px 97 -2.145510 4 C s
Vector 76 Occ=0.000000D+00 E= 1.780023D-01
MO Center= 8.7D-01, 2.7D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.721383 7 C s 16 8.798025 1 C py
101 7.938406 4 C s 14 7.409119 1 C s
44 5.544562 2 C px 315 -5.119839 14 N s
72 4.974975 3 C s 190 4.648661 7 C py
160 4.319260 6 C px 74 4.052701 3 C py
Vector 77 Occ=0.000000D+00 E= 1.812719D-01
MO Center= -5.9D-02, 1.9D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.753618 7 C s 16 11.328397 1 C py
160 -10.687837 6 C px 257 -9.347049 12 N s
45 9.138805 2 C py 14 8.923167 1 C s
101 8.509085 4 C s 15 7.956461 1 C px
44 -7.799354 2 C px 102 -6.561720 4 C px
Vector 78 Occ=0.000000D+00 E= 1.869719D-01
MO Center= -5.6D-02, 8.9D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.786356 7 C s 16 8.104625 1 C py
44 7.296335 2 C px 101 7.074198 4 C s
14 6.771923 1 C s 45 4.375406 2 C py
160 4.357256 6 C px 190 4.224368 7 C py
315 -4.042365 14 N s 72 3.573356 3 C s
Vector 79 Occ=0.000000D+00 E= 1.939099D-01
MO Center= 1.7D-01, 4.1D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.449018 7 C s 14 -11.668259 1 C s
101 -10.845644 4 C s 16 -10.038544 1 C py
45 -7.529078 2 C py 190 -7.490205 7 C py
286 7.013393 13 N s 17 6.582508 1 C pz
72 -6.532356 3 C s 46 -6.466831 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.980176D-01
MO Center= 8.4D-02, 9.1D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.575954 4 C py 460 -3.071115 19 O s
315 3.069542 14 N s 191 2.789782 7 C pz
547 -2.781472 23 H s 237 -2.493322 11 H s
16 -2.401355 1 C py 227 2.245152 10 H s
373 -2.153281 16 O s 286 -1.965124 13 N s
Vector 81 Occ=0.000000D+00 E= 2.083673D-01
MO Center= -7.7D-01, 9.6D-01, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.491368 3 C px 14 5.831674 1 C s
101 5.683559 4 C s 188 -5.621365 7 C s
72 5.558014 3 C s 207 -4.839974 8 H s
547 -4.320580 23 H s 46 -3.801901 2 C pz
130 3.768871 5 C s 190 3.736956 7 C py
Vector 82 Occ=0.000000D+00 E= 2.155451D-01
MO Center= -1.3D+00, 4.0D-03, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -7.852533 3 C px 547 -7.603762 23 H s
207 3.987185 8 H s 286 3.806973 13 N s
189 -3.634745 7 C px 15 3.477751 1 C px
257 3.202056 12 N s 72 2.592989 3 C s
101 2.545741 4 C s 160 -2.491102 6 C px
Vector 83 Occ=0.000000D+00 E= 2.174500D-01
MO Center= 1.0D-01, 1.3D+00, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.416390 7 C s 74 -10.399074 3 C py
101 -10.153527 4 C s 16 -9.973682 1 C py
14 -8.994072 1 C s 43 6.150335 2 C s
72 -5.957852 3 C s 44 -5.930847 2 C px
217 -5.144584 9 H s 286 4.605825 13 N s
Vector 84 Occ=0.000000D+00 E= 2.205993D-01
MO Center= -4.3D-01, 2.8D-02, -2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.531880 7 C s 102 8.872328 4 C px
257 8.380846 12 N s 160 8.354920 6 C px
14 -7.865200 1 C s 315 -7.761304 14 N s
101 -7.518017 4 C s 45 -7.292216 2 C py
72 -6.738951 3 C s 16 -5.789726 1 C py
Vector 85 Occ=0.000000D+00 E= 2.232959D-01
MO Center= 5.0D-01, 9.9D-01, -7.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.111428 7 C s 44 9.013792 2 C px
257 8.416178 12 N s 315 -5.538846 14 N s
344 -5.468044 15 O s 227 4.409904 10 H s
489 4.187698 20 O s 160 4.056740 6 C px
46 3.365726 2 C pz 74 3.337584 3 C py
Vector 86 Occ=0.000000D+00 E= 2.306926D-01
MO Center= 1.5D+00, -7.9D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.300169 11 H s 131 -7.224610 5 C px
132 5.378519 5 C py 103 -5.240279 4 C py
73 -4.739678 3 C px 133 -4.661650 5 C pz
286 -3.567911 13 N s 162 2.792322 6 C pz
130 -2.203468 5 C s 74 2.014158 3 C py
Vector 87 Occ=0.000000D+00 E= 2.360877D-01
MO Center= 3.5D-01, 1.1D+00, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.198269 7 C s 14 -11.931727 1 C s
101 -11.833892 4 C s 16 -11.760272 1 C py
74 -8.734497 3 C py 227 8.705076 10 H s
190 -8.485607 7 C py 72 -8.316238 3 C s
15 -7.740027 1 C px 45 -6.245691 2 C py
Vector 88 Occ=0.000000D+00 E= 2.402210D-01
MO Center= 6.2D-01, 1.6D-01, -1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.797573 7 C s 237 -5.957304 11 H s
131 5.409260 5 C px 14 5.087337 1 C s
489 -4.559686 20 O s 286 4.184167 13 N s
373 3.940515 16 O s 315 3.650094 14 N s
191 -3.561175 7 C pz 101 3.317346 4 C s
Vector 89 Occ=0.000000D+00 E= 2.445233D-01
MO Center= -5.1D-01, -7.5D-01, 2.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.918759 7 C s 257 7.472403 12 N s
344 -7.183393 15 O s 45 5.796492 2 C py
431 -4.969214 18 O s 44 4.816888 2 C px
101 4.735759 4 C s 14 4.662488 1 C s
16 4.134886 1 C py 259 -4.065429 12 N py
Vector 90 Occ=0.000000D+00 E= 2.473135D-01
MO Center= -5.2D-01, -2.2D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 12.107925 3 C pz 188 11.725781 7 C s
16 -11.007189 1 C py 74 -9.036141 3 C py
101 -6.220926 4 C s 315 -6.085552 14 N s
46 -5.844985 2 C pz 547 -5.841445 23 H s
104 -5.418476 4 C pz 286 -5.365960 13 N s
Vector 91 Occ=0.000000D+00 E= 2.512539D-01
MO Center= 2.2D-01, -1.4D-01, 6.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.206098 7 C s 45 -17.068823 2 C py
286 -14.635021 13 N s 103 -12.070991 4 C py
101 -11.264428 4 C s 14 -10.804581 1 C s
257 9.146267 12 N s 315 8.919440 14 N s
190 -8.399232 7 C py 16 -6.742276 1 C py
Vector 92 Occ=0.000000D+00 E= 2.574159D-01
MO Center= -3.4D-02, 9.9D-01, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.280179 7 C s 207 7.550479 8 H s
16 -7.021239 1 C py 257 -6.737141 12 N s
46 -5.556312 2 C pz 189 -5.535669 7 C px
44 -4.591084 2 C px 132 -4.401982 5 C py
101 -4.394843 4 C s 75 4.256337 3 C pz
Vector 93 Occ=0.000000D+00 E= 2.603244D-01
MO Center= 3.1D-01, 9.2D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.315950 7 C s 16 -16.876874 1 C py
74 -8.882396 3 C py 101 -8.861315 4 C s
14 -7.860465 1 C s 227 -7.179962 10 H s
43 7.068418 2 C s 161 6.975611 6 C py
132 -6.939275 5 C py 315 -5.965103 14 N s
Vector 94 Occ=0.000000D+00 E= 2.676969D-01
MO Center= 1.4D-01, 2.6D-01, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.519689 14 N s 373 7.352483 16 O s
259 -6.698811 12 N py 286 5.297849 13 N s
103 4.858310 4 C py 344 -4.836185 15 O s
74 -4.707485 3 C py 16 -4.293823 1 C py
45 4.155705 2 C py 162 -3.881947 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.745800D-01
MO Center= 4.7D-01, 9.5D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.469186 7 C s 315 9.551387 14 N s
74 7.165197 3 C py 16 6.166637 1 C py
73 -5.622351 3 C px 160 -5.363507 6 C px
43 -5.193289 2 C s 287 -5.061244 13 N px
431 -4.705907 18 O s 101 4.666613 4 C s
Vector 96 Occ=0.000000D+00 E= 2.785138D-01
MO Center= 4.4D-01, 5.4D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.130437 7 C s 45 -7.393041 2 C py
16 -6.148552 1 C py 131 6.019786 5 C px
402 -5.947404 17 O s 317 -5.867446 14 N py
287 5.820635 13 N px 489 -5.755402 20 O s
460 5.477949 19 O s 44 -5.467159 2 C px
Vector 97 Occ=0.000000D+00 E= 2.806660D-01
MO Center= 1.7D-01, 1.2D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.743147 7 C s 315 -14.543404 14 N s
257 -11.975767 12 N s 160 10.918191 6 C px
45 -7.431371 2 C py 16 -7.345400 1 C py
14 -7.039246 1 C s 43 6.713809 2 C s
287 -6.588001 13 N px 489 6.436538 20 O s
Vector 98 Occ=0.000000D+00 E= 2.894754D-01
MO Center= 4.2D-01, 6.5D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.834802 1 C py 161 11.440245 6 C py
315 -11.021496 14 N s 188 8.674543 7 C s
460 8.444536 19 O s 257 -7.918878 12 N s
317 -7.846131 14 N py 43 7.655871 2 C s
74 -6.805550 3 C py 132 -6.303700 5 C py
Vector 99 Occ=0.000000D+00 E= 2.925381D-01
MO Center= -1.1D-01, 4.2D-01, 3.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.315616 7 C s 257 -9.186188 12 N s
15 -8.667245 1 C px 102 7.182994 4 C px
161 -6.751981 6 C py 14 -6.070419 1 C s
344 5.814625 15 O s 160 5.694403 6 C px
103 -5.029967 4 C py 131 -5.008907 5 C px
Vector 100 Occ=0.000000D+00 E= 2.996569D-01
MO Center= 9.1D-02, 8.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.661709 7 C s 16 13.066374 1 C py
315 10.024040 14 N s 14 9.300919 1 C s
17 9.221981 1 C pz 101 8.703389 4 C s
74 7.265469 3 C py 162 -7.060842 6 C pz
44 6.755534 2 C px 43 -6.686952 2 C s
Vector 101 Occ=0.000000D+00 E= 2.999203D-01
MO Center= 2.0D-01, 4.2D-01, 2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.006200 7 C s 16 13.998662 1 C py
257 9.977526 12 N s 74 9.546004 3 C py
315 8.387427 14 N s 43 -7.985965 2 C s
161 -7.725113 6 C py 44 7.439233 2 C px
101 5.850221 4 C s 104 -5.330292 4 C pz
Vector 102 Occ=0.000000D+00 E= 3.028324D-01
MO Center= -5.3D-02, -2.6D-01, -7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.070455 7 C s 286 18.068591 13 N s
103 14.401914 4 C py 14 -10.338686 1 C s
17 9.366526 1 C pz 44 -9.046871 2 C px
16 -8.784905 1 C py 132 -8.344147 5 C py
257 -8.308862 12 N s 46 -8.203845 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.110338D-01
MO Center= 4.6D-01, 1.5D-01, 6.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 38.730409 7 C s 14 -18.338004 1 C s
16 -17.718149 1 C py 101 -17.089231 4 C s
44 -16.167993 2 C px 72 -12.617495 3 C s
315 11.783523 14 N s 160 -11.085839 6 C px
45 -10.948581 2 C py 190 -10.330194 7 C py
Vector 104 Occ=0.000000D+00 E= 3.156507D-01
MO Center= -2.0D-02, 1.5D-01, -1.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.376266 7 C s 74 14.382407 3 C py
286 -11.170653 13 N s 101 10.925970 4 C s
14 10.625333 1 C s 44 10.451784 2 C px
287 -9.660426 13 N px 402 9.366867 17 O s
73 -9.127045 3 C px 16 9.037774 1 C py
Vector 105 Occ=0.000000D+00 E= 3.171562D-01
MO Center= 1.8D-01, 3.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -21.710501 6 C px 315 20.626007 14 N s
257 -18.584059 12 N s 44 -16.868153 2 C px
286 -11.665425 13 N s 15 10.491932 1 C px
45 9.269926 2 C py 161 -8.632689 6 C py
188 -8.536857 7 C s 103 -8.502925 4 C py
Vector 106 Occ=0.000000D+00 E= 3.260437D-01
MO Center= -4.0D-01, 4.7D-02, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.058313 7 C s 45 13.708751 2 C py
103 9.357914 4 C py 16 9.003293 1 C py
101 8.296514 4 C s 14 8.112846 1 C s
286 7.529001 13 N s 190 6.112140 7 C py
257 -5.998981 12 N s 315 -5.746875 14 N s
Vector 107 Occ=0.000000D+00 E= 3.269313D-01
MO Center= -1.4D-01, 5.9D-02, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.161376 7 C s 103 -15.669177 4 C py
45 -14.864339 2 C py 257 12.372334 12 N s
101 -10.869817 4 C s 161 -10.719333 6 C py
286 -10.546325 13 N s 317 9.421106 14 N py
15 -9.359887 1 C px 17 9.072573 1 C pz
Vector 108 Occ=0.000000D+00 E= 3.326205D-01
MO Center= -9.2D-02, -2.4D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.471197 12 N s 160 8.376914 6 C px
44 7.891831 2 C px 315 -7.376754 14 N s
188 6.948182 7 C s 132 -5.823172 5 C py
287 -5.812278 13 N px 15 -4.869411 1 C px
45 -4.674431 2 C py 344 -4.649774 15 O s
Vector 109 Occ=0.000000D+00 E= 3.398198D-01
MO Center= -3.1D-01, -7.3D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.673254 7 C s 16 12.471390 1 C py
257 -11.112978 12 N s 101 10.790157 4 C s
315 -9.935147 14 N s 103 9.394337 4 C py
14 9.097376 1 C s 72 8.006317 3 C s
286 7.806489 13 N s 45 7.396094 2 C py
Vector 110 Occ=0.000000D+00 E= 3.414780D-01
MO Center= -1.4D-01, 1.1D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.682535 7 C s 315 6.098892 14 N s
257 5.753515 12 N s 16 5.106306 1 C py
43 -4.360746 2 C s 44 3.413253 2 C px
17 -3.333062 1 C pz 161 -2.864113 6 C py
46 2.841529 2 C pz 101 2.814559 4 C s
Vector 111 Occ=0.000000D+00 E= 3.463671D-01
MO Center= 4.4D-01, -6.0D-02, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.306235 7 C s 16 -15.324750 1 C py
286 -13.634290 13 N s 101 -9.817218 4 C s
45 -9.724759 2 C py 44 -8.883783 2 C px
103 -8.840271 4 C py 14 -8.605527 1 C s
43 7.646409 2 C s 190 -6.634259 7 C py
Vector 112 Occ=0.000000D+00 E= 3.516011D-01
MO Center= -3.3D-02, -4.5D-01, 7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.730138 2 C px 15 12.193223 1 C px
188 -11.954038 7 C s 45 11.113651 2 C py
160 -9.406058 6 C px 257 -9.293208 12 N s
103 6.403587 4 C py 227 -5.354863 10 H s
190 5.219133 7 C py 14 4.934868 1 C s
Vector 113 Occ=0.000000D+00 E= 3.579113D-01
MO Center= 1.1D-01, 4.0D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.578200 7 C s 286 -7.481228 13 N s
45 -7.143349 2 C py 101 -6.560470 4 C s
16 -5.744448 1 C py 103 -5.730113 4 C py
14 -5.582184 1 C s 44 -5.023284 2 C px
17 4.634891 1 C pz 162 -4.033500 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.665491D-01
MO Center= 1.1D-01, 8.6D-02, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.400509 3 C px 162 6.134689 6 C pz
17 -4.976191 1 C pz 286 -4.193114 13 N s
74 -3.732406 3 C py 16 3.600148 1 C py
287 3.551575 13 N px 68 -3.326631 3 C s
431 3.261080 18 O s 259 -3.224164 12 N py
Vector 115 Occ=0.000000D+00 E= 3.671680D-01
MO Center= 1.5D-01, 7.3D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.615327 7 C s 16 -16.981205 1 C py
101 -12.067636 4 C s 14 -10.487837 1 C s
15 -9.173700 1 C px 72 -8.453028 3 C s
74 -7.708526 3 C py 43 7.115906 2 C s
102 6.049585 4 C px 190 -5.722062 7 C py
Vector 116 Occ=0.000000D+00 E= 3.742435D-01
MO Center= -5.0D-01, -3.6D-03, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -7.352741 12 N s 44 -7.206761 2 C px
286 -6.856893 13 N s 188 -4.850946 7 C s
15 4.748365 1 C px 131 -4.721951 5 C px
101 4.630830 4 C s 72 4.040276 3 C s
547 -3.962674 23 H s 402 3.678164 17 O s
Vector 117 Occ=0.000000D+00 E= 3.785661D-01
MO Center= -4.7D-01, -1.0D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.538940 7 C s 16 16.269227 1 C py
101 13.756801 4 C s 14 11.738545 1 C s
72 9.804603 3 C s 74 9.003624 3 C py
75 -6.572673 3 C pz 102 -6.175883 4 C px
190 5.926166 7 C py 45 5.386166 2 C py
Vector 118 Occ=0.000000D+00 E= 3.794666D-01
MO Center= 1.2D+00, -2.4D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.022049 7 C s 14 -16.850130 1 C s
101 -15.774152 4 C s 16 -14.565970 1 C py
45 -13.040931 2 C py 72 -9.988591 3 C s
315 9.718877 14 N s 190 -9.185639 7 C py
17 7.491149 1 C pz 130 -6.744165 5 C s
Vector 119 Occ=0.000000D+00 E= 3.872257D-01
MO Center= -1.1D-01, 5.2D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.419562 7 C s 16 9.249976 1 C py
74 8.682920 3 C py 132 -8.129080 5 C py
46 7.559034 2 C pz 315 7.099650 14 N s
101 6.828072 4 C s 103 6.005040 4 C py
287 -5.957845 13 N px 44 5.613900 2 C px
Vector 120 Occ=0.000000D+00 E= 3.955575D-01
MO Center= -4.2D-01, -1.7D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.122575 7 C s 160 11.695000 6 C px
103 11.678751 4 C py 132 -11.028882 5 C py
161 10.688228 6 C py 15 -10.095795 1 C px
16 -10.008900 1 C py 74 -9.220499 3 C py
14 -8.065763 1 C s 72 -8.059110 3 C s
Vector 121 Occ=0.000000D+00 E= 4.004700D-01
MO Center= -3.5D-01, -3.5D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.608154 1 C px 188 9.655597 7 C s
257 -9.083136 12 N s 16 -8.589222 1 C py
160 7.566923 6 C px 72 -5.841676 3 C s
102 5.551941 4 C px 287 -5.322552 13 N px
131 -4.655010 5 C px 373 4.579197 16 O s
Vector 122 Occ=0.000000D+00 E= 4.089999D-01
MO Center= 5.1D-01, 2.1D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.903599 14 N s 45 9.323929 2 C py
188 -8.841360 7 C s 259 -7.785118 12 N py
161 6.443217 6 C py 14 5.552239 1 C s
74 -5.257880 3 C py 373 5.123434 16 O s
75 4.759516 3 C pz 160 4.740730 6 C px
Vector 123 Occ=0.000000D+00 E= 4.127367D-01
MO Center= -4.9D-01, -1.6D-01, 8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.471738 14 N py 45 -6.114246 2 C py
132 6.058662 5 C py 161 -5.830278 6 C py
259 5.573793 12 N py 103 -5.506889 4 C py
287 5.477171 13 N px 260 5.371251 12 N pz
46 -5.280363 2 C pz 489 4.946703 20 O s
Vector 124 Occ=0.000000D+00 E= 4.147474D-01
MO Center= 3.1D-01, -2.2D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.229300 7 C s 45 12.729823 2 C py
14 10.764281 1 C s 103 9.861580 4 C py
101 9.385268 4 C s 132 -8.583129 5 C py
72 7.549590 3 C s 75 6.451853 3 C pz
74 -5.795244 3 C py 161 5.754513 6 C py
Vector 125 Occ=0.000000D+00 E= 4.183133D-01
MO Center= 4.4D-01, 1.1D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.111692 7 C s 15 13.210866 1 C px
257 9.816534 12 N s 16 9.029706 1 C py
160 -7.903064 6 C px 131 6.815138 5 C px
14 6.778795 1 C s 43 -6.007645 2 C s
101 5.923991 4 C s 316 5.171223 14 N px
Vector 126 Occ=0.000000D+00 E= 4.222552D-01
MO Center= 1.0D-01, 3.7D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.969426 1 C py 188 -10.867276 7 C s
287 9.178247 13 N px 102 -8.439198 4 C px
14 7.718837 1 C s 72 6.560531 3 C s
431 6.328634 18 O s 131 6.209479 5 C px
101 5.776916 4 C s 74 5.555094 3 C py
Vector 127 Occ=0.000000D+00 E= 4.290561D-01
MO Center= -4.1D-01, 6.6D-02, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.940287 12 N s 188 -7.731377 7 C s
160 7.620486 6 C px 259 7.155336 12 N py
72 6.667226 3 C s 104 -6.434282 4 C pz
286 -6.423923 13 N s 101 6.088683 4 C s
132 -5.361482 5 C py 15 -5.346022 1 C px
Vector 128 Occ=0.000000D+00 E= 4.309168D-01
MO Center= -5.8D-01, -4.6D-01, -7.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 7.858299 13 N px 15 -6.772820 1 C px
431 4.765281 18 O s 102 -4.608137 4 C px
188 -4.423210 7 C s 73 4.236427 3 C px
45 4.216204 2 C py 317 4.179599 14 N py
315 4.044976 14 N s 316 -3.909891 14 N px
Vector 129 Occ=0.000000D+00 E= 4.335137D-01
MO Center= -2.4D-01, -6.8D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.717661 7 C s 104 6.466326 4 C pz
45 5.862212 2 C py 289 -5.277925 13 N pz
103 4.357295 4 C py 46 -4.336112 2 C pz
16 -4.305662 1 C py 286 -4.152974 13 N s
132 -3.815430 5 C py 184 -3.490038 7 C s
Vector 130 Occ=0.000000D+00 E= 4.407827D-01
MO Center= 6.0D-01, 4.1D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.407184 7 C s 16 -25.876413 1 C py
101 -16.579656 4 C s 14 -12.555531 1 C s
43 12.058529 2 C s 74 -9.872856 3 C py
45 -8.604809 2 C py 72 -8.198648 3 C s
162 -7.977460 6 C pz 17 7.054824 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.465033D-01
MO Center= 3.6D-02, 4.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.239238 1 C py 101 8.554638 4 C s
161 -8.248745 6 C py 131 -6.024825 5 C px
17 -5.989164 1 C pz 257 5.632015 12 N s
43 -5.492470 2 C s 216 -5.364779 9 H s
72 5.327367 3 C s 217 -4.778846 9 H s
Vector 132 Occ=0.000000D+00 E= 4.473849D-01
MO Center= 3.7D-01, -3.7D-01, -7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -13.242059 5 C px 44 11.927271 2 C px
160 11.660129 6 C px 287 -9.794584 13 N px
188 -9.545447 7 C s 74 9.270663 3 C py
102 9.038428 4 C px 257 7.826701 12 N s
73 -6.789400 3 C px 161 6.513176 6 C py
Vector 133 Occ=0.000000D+00 E= 4.522346D-01
MO Center= -4.9D-01, -5.5D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.344857 7 C s 16 -9.605712 1 C py
74 -7.964231 3 C py 286 6.423038 13 N s
160 -6.209657 6 C px 72 -6.042959 3 C s
162 5.939395 6 C pz 101 -5.887267 4 C s
104 5.467217 4 C pz 431 -4.882322 18 O s
Vector 134 Occ=0.000000D+00 E= 4.537610D-01
MO Center= -1.3D-01, 9.8D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.079015 7 C s 14 13.006404 1 C s
16 12.090752 1 C py 101 12.041121 4 C s
45 11.130517 2 C py 44 10.443240 2 C px
73 -8.807939 3 C px 259 -8.385266 12 N py
46 7.974926 2 C pz 344 -7.761906 15 O s
Vector 135 Occ=0.000000D+00 E= 4.562975D-01
MO Center= 3.9D-01, 1.2D+00, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.394875 7 C s 15 -13.668412 1 C px
16 -12.508107 1 C py 317 10.313420 14 N py
101 -9.700821 4 C s 14 -9.085270 1 C s
460 -7.762531 19 O s 160 7.611415 6 C px
489 7.320052 20 O s 316 -7.221561 14 N px
Vector 136 Occ=0.000000D+00 E= 4.595537D-01
MO Center= 4.1D-02, -6.0D-01, 9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -11.299721 2 C px 15 10.364006 1 C px
160 -9.809964 6 C px 316 6.489041 14 N px
45 6.037295 2 C py 258 4.812126 12 N px
73 4.706230 3 C px 75 4.073884 3 C pz
162 -4.054849 6 C pz 288 3.903710 13 N py
Vector 137 Occ=0.000000D+00 E= 4.699589D-01
MO Center= 1.4D-02, 7.9D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -13.053622 2 C py 74 11.545788 3 C py
16 11.141863 1 C py 103 -11.061675 4 C py
46 10.867694 2 C pz 17 -9.489471 1 C pz
161 -9.206741 6 C py 132 8.451271 5 C py
257 7.663222 12 N s 227 7.032929 10 H s
Vector 138 Occ=0.000000D+00 E= 4.710564D-01
MO Center= -9.7D-02, 2.1D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.439320 7 C s 45 -12.552370 2 C py
101 -9.761262 4 C s 16 -9.510520 1 C py
14 -8.207647 1 C s 131 5.941256 5 C px
259 5.728668 12 N py 190 -5.406619 7 C py
160 -5.205541 6 C px 72 -4.891019 3 C s
Vector 139 Occ=0.000000D+00 E= 4.770677D-01
MO Center= 1.1D-01, -4.1D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.876857 7 C s 16 9.998874 1 C py
14 7.334111 1 C s 316 7.071220 14 N px
257 6.952216 12 N s 101 6.714991 4 C s
402 -6.545658 17 O s 44 6.063735 2 C px
489 -6.050107 20 O s 132 5.715261 5 C py
Vector 140 Occ=0.000000D+00 E= 4.802388D-01
MO Center= 3.1D-01, -7.1D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.751073 4 C py 132 -16.477658 5 C py
161 14.242068 6 C py 74 -11.341506 3 C py
317 -11.015550 14 N py 45 8.229686 2 C py
288 -7.137067 13 N py 259 -6.105131 12 N py
489 -5.915119 20 O s 188 -5.494523 7 C s
Vector 141 Occ=0.000000D+00 E= 4.882833D-01
MO Center= -3.9D-01, 2.8D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.589770 14 N py 161 -8.184599 6 C py
15 -7.703502 1 C px 45 7.665566 2 C py
257 -7.444910 12 N s 259 -7.191475 12 N py
373 5.385305 16 O s 132 5.375594 5 C py
39 -5.011546 2 C s 68 4.874165 3 C s
Vector 142 Occ=0.000000D+00 E= 4.921541D-01
MO Center= 1.8D-01, -1.1D+00, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.325128 4 C py 288 -10.203393 13 N py
74 -8.874613 3 C py 132 -8.059279 5 C py
431 -7.881552 18 O s 97 6.740381 4 C s
131 -6.462540 5 C px 44 -6.359932 2 C px
317 -5.940324 14 N py 161 5.918206 6 C py
Vector 143 Occ=0.000000D+00 E= 4.968556D-01
MO Center= -9.5D-01, 9.0D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.184030 1 C px 188 -11.137147 7 C s
160 -8.084526 6 C px 402 -6.307807 17 O s
259 6.183055 12 N py 286 6.120885 13 N s
191 -5.916799 7 C pz 10 5.669485 1 C s
373 -4.888885 16 O s 102 -4.850009 4 C px
Vector 144 Occ=0.000000D+00 E= 5.019393D-01
MO Center= -3.3D-02, -7.1D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.254131 2 C px 287 -12.584295 13 N px
74 11.263624 3 C py 102 10.591362 4 C px
15 -9.878706 1 C px 73 -8.802942 3 C px
402 7.147101 17 O s 315 6.996778 14 N s
160 6.934429 6 C px 431 -6.377021 18 O s
center of mass
--------------
x = 0.05493510 y = -0.02630501 z = 0.03629094
moments of inertia (a.u.)
------------------
3796.077631340137 -134.922846086823 -654.087243977176
-134.922846086823 3575.202440824310 206.183813936945
-654.087243977176 206.183813936945 6606.312270243334
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.379037 -3.092724 -3.092724 5.806410
1 0 1 0 0.837547 -0.945998 -0.945998 2.729543
1 0 0 1 -0.228862 -1.343882 -1.343882 2.458901
2 2 0 0 -104.291534 -863.896890 -863.896890 1623.502246
2 1 1 0 0.169622 -37.606203 -37.606203 75.382027
2 1 0 1 -4.741333 -170.675718 -170.675718 336.610103
2 0 2 0 -102.401233 -935.840743 -935.840743 1769.280253
2 0 1 1 0.117629 53.881778 53.881778 -107.645927
2 0 0 2 -75.135625 -138.988816 -138.988816 202.842007
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.390428 2.590536 -0.081035 0.000671 -0.000349 0.000871
2 C -1.878100 1.315198 -0.360176 -0.000062 0.000205 -0.000107
3 C -2.135562 -1.490036 -0.701600 -0.000278 0.000213 -0.000337
4 C 0.110210 -2.766765 0.376079 -0.000034 0.000107 -0.000159
5 C 2.324289 -1.557894 0.769720 -0.000047 0.000269 0.000064
6 C 2.544728 1.071113 0.433420 -0.000408 0.000598 -0.000361
7 C 0.611358 5.379624 -0.531767 -0.000632 -0.000154 -0.000729
8 H 2.322053 5.765098 -1.603456 -0.000006 0.000058 0.000168
9 H 0.805074 6.405378 1.245203 0.000477 -0.000114 0.000036
10 H -1.038157 6.101988 -1.508684 -0.000122 0.000042 0.000183
11 H 3.944957 -2.603484 1.433387 0.000066 0.000050 0.000203
12 N -4.212205 2.596811 -0.615723 0.000262 -0.001433 -0.000459
13 N -0.091957 -5.389442 0.980532 0.000077 0.000922 -0.000569
14 N 5.002031 2.080041 0.844838 0.000449 0.001136 -0.000015
15 O -5.978172 1.413637 -1.608077 -0.000554 0.000249 -0.000014
16 O -4.491236 4.762273 0.187816 -0.000166 0.001371 0.000498
17 O 1.791586 -6.536802 1.708845 0.000617 -0.000968 0.000516
18 O -2.176689 -6.384583 0.769014 -0.000618 -0.000605 0.000129
19 O 5.274357 4.367287 1.166583 -0.000480 -0.001286 -0.000143
20 O 6.799975 0.600674 0.907625 0.000091 -0.000249 0.000097
21 O -2.355340 -2.162826 -3.315826 0.002215 -0.000846 0.000583
22 H -3.997727 -1.538246 -3.800200 -0.001771 0.000629 -0.000282
23 H -3.834823 -2.140997 0.269448 0.000253 0.000156 -0.000171
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1052.57 |
----------------------------------------
| WALL | 0.29 | 1056.43 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -960.26135032 -5.4D-06 0.00188 0.00033 0.00898 0.03262 132581.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38505 0.00004
2 Stretch 1 6 1.42134 -0.00038
3 Stretch 1 7 1.49963 -0.00013
4 Stretch 2 3 1.50161 0.00014
5 Stretch 2 12 1.41557 0.00049
6 Stretch 3 4 1.48122 0.00009
7 Stretch 3 21 1.43319 -0.00027
8 Stretch 3 23 1.09146 -0.00034
9 Stretch 4 5 1.35106 0.00004
10 Stretch 4 13 1.42826 0.00064
11 Stretch 5 6 1.40739 -0.00005
12 Stretch 5 11 1.07935 0.00009
13 Stretch 6 14 1.42245 -0.00010
14 Stretch 7 8 1.08753 -0.00008
15 Stretch 7 9 1.09058 0.00002
16 Stretch 7 10 1.08411 0.00003
17 Stretch 12 15 1.24140 0.00030
18 Stretch 12 16 1.23115 0.00147
19 Stretch 13 17 1.22908 0.00114
20 Stretch 13 18 1.22755 0.00080
21 Stretch 14 19 1.23074 -0.00134
22 Stretch 14 20 1.23255 0.00023
23 Stretch 21 22 0.96452 0.00188
24 Bend 1 2 3 124.97127 -0.00023
25 Bend 1 2 12 122.20814 -0.00016
26 Bend 1 6 5 121.12659 0.00011
27 Bend 1 6 14 123.38103 0.00010
28 Bend 1 7 8 109.41657 0.00004
29 Bend 1 7 9 111.10268 -0.00012
30 Bend 1 7 10 111.10622 0.00006
31 Bend 2 1 6 116.10082 0.00020
32 Bend 2 1 7 122.01638 -0.00029
33 Bend 2 3 4 109.37769 0.00002
34 Bend 2 3 21 111.65878 0.00015
35 Bend 2 3 23 109.27524 -0.00005
36 Bend 2 12 15 117.10443 0.00044
37 Bend 2 12 16 121.17033 -0.00022
38 Bend 3 2 12 112.51758 0.00039
39 Bend 3 4 5 122.62703 -0.00018
40 Bend 3 4 13 117.99205 0.00005
41 Bend 3 21 22 104.15292 -0.00020
42 Bend 4 3 21 108.87053 -0.00017
43 Bend 4 3 23 109.62011 0.00000
44 Bend 4 5 6 121.36078 0.00005
45 Bend 4 5 11 119.76872 0.00002
46 Bend 4 13 17 119.30788 0.00029
47 Bend 4 13 18 117.62950 0.00006
48 Bend 5 4 13 119.37492 0.00013
49 Bend 5 6 14 115.30535 -0.00021
50 Bend 6 1 7 121.64693 0.00008
51 Bend 6 5 11 118.81727 -0.00007
52 Bend 6 14 19 119.82404 -0.00022
53 Bend 6 14 20 118.12474 0.00003
54 Bend 8 7 9 106.14254 -0.00011
55 Bend 8 7 10 110.81899 0.00005
56 Bend 9 7 10 108.14008 0.00007
57 Bend 15 12 16 121.68535 -0.00022
58 Bend 17 13 18 123.05707 -0.00035
59 Bend 19 14 20 122.04008 0.00018
60 Bend 21 3 23 108.00981 0.00004
61 Torsion 1 2 3 4 24.32891 0.00004
62 Torsion 1 2 3 21 -96.23971 0.00014
63 Torsion 1 2 3 23 144.33440 0.00003
64 Torsion 1 2 12 15 158.43653 0.00003
65 Torsion 1 2 12 16 -23.82311 0.00001
66 Torsion 1 6 5 4 6.50793 0.00010
67 Torsion 1 6 5 11 -170.83210 0.00010
68 Torsion 1 6 14 19 11.63481 0.00002
69 Torsion 1 6 14 20 -169.55462 -0.00009
70 Torsion 2 1 6 5 -3.32664 -0.00008
71 Torsion 2 1 6 14 -178.12062 -0.00001
72 Torsion 2 1 7 8 -136.59691 0.00001
73 Torsion 2 1 7 9 106.53006 0.00019
74 Torsion 2 1 7 10 -13.91304 0.00014
75 Torsion 2 3 4 5 -20.49410 -0.00005
76 Torsion 2 3 4 13 160.40357 -0.00005
77 Torsion 2 3 21 22 -69.52250 -0.00005
78 Torsion 3 2 1 6 -13.48689 0.00001
79 Torsion 3 2 1 7 161.01730 -0.00003
80 Torsion 3 2 12 15 -15.53289 0.00003
81 Torsion 3 2 12 16 162.20748 0.00001
82 Torsion 3 4 5 6 7.09059 -0.00002
83 Torsion 3 4 5 11 -175.59429 -0.00002
84 Torsion 3 4 13 17 174.90509 0.00007
85 Torsion 3 4 13 18 -5.92544 -0.00005
86 Torsion 4 3 2 12 -161.89877 0.00004
87 Torsion 4 3 21 22 169.61289 -0.00006
88 Torsion 4 5 6 14 -178.29970 0.00005
89 Torsion 5 4 3 21 101.76048 0.00005
90 Torsion 5 4 3 23 -140.28782 0.00000
91 Torsion 5 4 13 17 -4.22735 0.00006
92 Torsion 5 4 13 18 174.94212 -0.00006
93 Torsion 5 6 1 7 -177.85285 -0.00001
94 Torsion 5 6 14 19 -163.43638 0.00007
95 Torsion 5 6 14 20 15.37419 -0.00004
96 Torsion 6 1 2 12 173.31486 -0.00002
97 Torsion 6 1 7 8 37.60462 -0.00003
98 Torsion 6 1 7 9 -79.26840 0.00015
99 Torsion 6 1 7 10 160.28850 0.00010
100 Torsion 6 5 4 13 -173.81901 -0.00002
101 Torsion 7 1 2 12 -12.18095 -0.00006
102 Torsion 7 1 6 14 7.35317 0.00006
103 Torsion 11 5 4 13 3.49611 -0.00001
104 Torsion 11 5 6 14 4.36026 0.00005
105 Torsion 12 2 3 21 77.53261 0.00014
106 Torsion 12 2 3 23 -41.89327 0.00003
107 Torsion 13 4 3 21 -77.34185 0.00004
108 Torsion 13 4 3 23 40.60985 -0.00001
109 Torsion 22 21 3 23 50.64887 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.05450E-07
Largest S eigenvalue : 5.84188E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.05D-07 9.33D-07 1.04D-06 1.19D-06 3.01D-06 5.84D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 131454.2
Time prior to 1st pass: 131454.2
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685018
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2613213540 -2.23D+03 7.46D-05 3.29D-04131816.7
d= 0,ls=0.0,diis 2 -960.2613686143 -4.73D-05 1.17D-05 1.12D-05132178.4
d= 0,ls=0.0,diis 3 -960.2613667785 1.84D-06 7.88D-06 3.45D-05132540.8
d= 0,ls=0.0,diis 4 -960.2613697933 -3.01D-06 2.15D-06 2.42D-06132903.2
d= 0,ls=0.0,diis 5 -960.2613699942 -2.01D-07 8.78D-07 3.27D-07133265.3
Total DFT energy = -960.261369994171
One electron energy = -3859.768583670009
Coulomb energy = 1746.996317342389
Exchange-Corr. energy = -120.217328623142
Nuclear repulsion energy = 1272.728224956591
Numeric. integr. density = 125.999944458017
Total iterative time = 1811.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011691D+01
MO Center= 3.2D-01, 2.8D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565130 7 C s 176 0.454895 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142346D+00
MO Center= -7.2D-01, -1.9D+00, 3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.336532 13 N s 423 0.227303 18 O s
394 0.221630 17 O s 249 0.204847 12 N s
Vector 19 Occ=2.000000D+00 E=-1.142014D+00
MO Center= -1.8D+00, 2.5D-01, -9.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.333999 12 N s 365 -0.229067 16 O s
336 -0.220435 15 O s 278 0.203722 13 N s
Vector 20 Occ=2.000000D+00 E=-1.139162D+00
MO Center= 2.9D+00, 1.2D+00, 5.0D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391295 14 N s 452 0.263849 19 O s
481 0.260888 20 O s 456 0.151385 19 O s
Vector 21 Occ=2.000000D+00 E=-9.629910D-01
MO Center= -1.8D+00, 3.5D-02, -2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.284286 16 O s 336 0.275791 15 O s
369 -0.202129 16 O s 340 0.196375 15 O s
394 -0.181595 17 O s 510 0.171870 21 O s
423 0.169422 18 O s
Vector 22 Occ=2.000000D+00 E=-9.606934D-01
MO Center= -7.3D-01, -1.9D+00, 3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.305019 17 O s 423 0.304062 18 O s
398 -0.219090 17 O s 427 0.215601 18 O s
336 -0.184289 15 O s 365 0.182895 16 O s
279 -0.175560 13 N px
Vector 23 Occ=2.000000D+00 E=-9.564364D-01
MO Center= 3.0D+00, 1.2D+00, 5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.355852 19 O s 481 -0.355161 20 O s
456 0.255750 19 O s 485 -0.251375 20 O s
309 0.193972 14 N py
Vector 24 Occ=2.000000D+00 E=-9.423781D-01
MO Center= -1.5D+00, -7.8D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.462762 21 O s 514 0.306318 21 O s
64 0.157375 3 C s 506 -0.156924 21 O s
Vector 25 Occ=2.000000D+00 E=-8.113427D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.239448 6 C s 6 -0.215274 1 C s
35 -0.193592 2 C s 122 -0.186244 5 C s
93 -0.177789 4 C s
Vector 26 Occ=2.000000D+00 E=-7.505817D-01
MO Center= -3.2D-01, -3.9D-01, 8.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.264396 4 C s 35 0.206295 2 C s
6 0.169412 1 C s 122 -0.165947 5 C s
Vector 27 Occ=2.000000D+00 E=-7.378153D-01
MO Center= 4.5D-01, 2.7D-01, 9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251515 6 C s 35 -0.182714 2 C s
93 -0.151247 4 C s
Vector 28 Occ=2.000000D+00 E=-6.696297D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295010 7 C s 6 -0.220909 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325453D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207347 13 N s 307 -0.171305 14 N s
122 0.167907 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098073D-01
MO Center= -2.6D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318819 3 C s 122 -0.265343 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746855D-01
MO Center= 1.2D-01, 9.2D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279732 7 C s 6 0.218491 1 C s
278 0.150852 13 N s
Vector 32 Occ=2.000000D+00 E=-4.989900D-01
MO Center= -3.7D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.221578 12 N s 340 -0.200692 15 O s
336 -0.186984 15 O s 307 -0.186572 14 N s
369 -0.167535 16 O s 365 -0.163842 16 O s
485 0.157954 20 O s 35 -0.157183 2 C s
481 0.155394 20 O s 151 0.154643 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903048D-01
MO Center= 1.5D-01, -1.3D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.179947 13 N s 456 -0.167777 19 O s
93 0.163399 4 C s 307 0.161229 14 N s
452 -0.157534 19 O s 369 -0.150267 16 O s
Vector 34 Occ=2.000000D+00 E=-4.674928D-01
MO Center= 2.1D-01, -1.6D+00, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.188977 17 O s 427 -0.188249 18 O s
188 -0.182833 7 C s 394 -0.179698 17 O s
423 -0.176562 18 O s 278 0.173726 13 N s
280 -0.168784 13 N py
Vector 35 Occ=2.000000D+00 E=-4.524064D-01
MO Center= -4.9D-01, 1.9D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.195091 7 C s
Vector 36 Occ=2.000000D+00 E=-4.404922D-01
MO Center= 1.2D+00, 2.6D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.376506 7 C s 16 -0.241007 1 C py
310 -0.231578 14 N pz 14 -0.153754 1 C s
101 -0.151437 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348131D-01
MO Center= -8.2D-01, -8.3D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.225397 13 N pz 252 0.197442 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.281468D-01
MO Center= 4.7D-01, 7.4D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.197348 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.246547D-01
MO Center= 3.7D-01, -2.1D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.151731 14 N px
Vector 40 Occ=2.000000D+00 E=-4.226229D-01
MO Center= -3.0D-01, 6.6D-02, -2.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.251409 7 C s 340 0.176637 15 O s
250 0.169739 12 N px
Vector 41 Occ=2.000000D+00 E=-4.136550D-01
MO Center= 3.7D-02, -6.0D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.173968 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.088455D-01
MO Center= -1.3D+00, -5.3D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.180585 3 C s 251 -0.165573 12 N py
Vector 43 Occ=2.000000D+00 E=-4.063387D-01
MO Center= 8.5D-01, -6.3D-01, 3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.146549 14 N py 427 -0.144052 18 O s
456 -0.141391 19 O s
Vector 44 Occ=2.000000D+00 E=-3.837393D-01
MO Center= 6.5D-01, 5.2D-01, 9.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.143169 1 C s 182 -0.142636 7 C py
124 -0.132848 5 C py 188 0.131552 7 C s
Vector 45 Occ=2.000000D+00 E=-3.752550D-01
MO Center= -4.7D-01, 2.9D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147932 3 C py
Vector 46 Occ=2.000000D+00 E=-3.318929D-01
MO Center= 3.7D-01, 2.5D+00, -3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241468 7 C pz 215 0.210584 9 H s
179 0.165713 7 C pz 187 0.157326 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.204331D-01
MO Center= -3.6D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.157210 21 O pz 181 0.151130 7 C px
123 0.150855 5 C px
Vector 48 Occ=2.000000D+00 E=-3.051766D-01
MO Center= 5.7D-02, 1.1D+00, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.206766 1 C py 182 -0.169356 7 C py
188 0.158924 7 C s
Vector 49 Occ=2.000000D+00 E=-2.940063D-01
MO Center= 1.4D-01, 1.4D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179304 7 C px 225 0.174506 10 H s
Vector 50 Occ=2.000000D+00 E=-2.664460D-01
MO Center= -5.3D-01, -4.2D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175712 21 O s 511 -0.167301 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490902D-01
MO Center= 3.8D-01, -3.7D-03, -4.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.184110 5 C pz 154 0.180282 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.207033D-01
MO Center= -5.3D-01, 5.4D-01, -8.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.189403 16 O px 370 -0.175389 16 O px
337 -0.165957 15 O px 257 0.161318 12 N s
453 0.158890 19 O px
Vector 53 Occ=2.000000D+00 E=-2.119002D-01
MO Center= -1.1D+00, -8.9D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.205487 17 O py 400 -0.185542 17 O py
368 -0.177461 16 O pz 339 0.175189 15 O pz
425 -0.166992 18 O py 343 0.163429 15 O pz
372 -0.161452 16 O pz 429 -0.153441 18 O py
Vector 54 Occ=2.000000D+00 E=-2.102074D-01
MO Center= -1.0D+00, -1.2D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.224856 12 N s 188 0.200475 7 C s
368 -0.172574 16 O pz 44 0.169360 2 C px
45 -0.163403 2 C py 339 0.162491 15 O pz
372 -0.161967 16 O pz 343 0.150622 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078949D-01
MO Center= -4.7D-01, -2.5D+00, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.266792 17 O pz 401 -0.242626 17 O pz
426 0.235768 18 O pz 430 0.214008 18 O pz
44 0.186523 2 C px 393 -0.179738 17 O pz
422 0.158044 18 O pz 257 0.152085 12 N s
Vector 56 Occ=2.000000D+00 E=-2.065763D-01
MO Center= 2.3D+00, 8.1D-01, 4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.266452 20 O pz 315 0.265731 14 N s
488 0.243774 20 O pz 455 -0.208263 19 O pz
459 -0.193122 19 O pz 188 -0.190156 7 C s
480 0.179486 20 O pz 160 -0.171924 6 C px
Vector 57 Occ=2.000000D+00 E=-2.031036D-01
MO Center= 1.6D+00, 8.9D-01, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.206356 19 O pz 459 0.189267 19 O pz
482 0.175608 20 O px 484 -0.170218 20 O pz
188 0.162288 7 C s 486 0.157956 20 O px
488 -0.155485 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.928981D-01
MO Center= -1.1D+00, -6.2D-01, -2.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.218972 16 O px 370 0.207974 16 O px
425 -0.183790 18 O py 429 -0.173461 18 O py
Vector 59 Occ=2.000000D+00 E=-1.906917D-01
MO Center= -1.4D+00, 3.3D-01, -4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.208090 15 O py 366 0.205146 16 O px
370 0.201016 16 O px 342 0.189404 15 O py
512 0.177920 21 O py 516 0.167985 21 O py
Vector 60 Occ=2.000000D+00 E=-1.832096D-01
MO Center= -1.6D-01, -1.7D+00, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.196390 13 N px 396 -0.193255 17 O py
400 -0.192526 17 O py 429 0.182575 18 O py
425 0.179295 18 O py 395 -0.167229 17 O px
431 0.165152 18 O s 132 0.163266 5 C py
402 -0.153484 17 O s
Vector 61 Occ=2.000000D+00 E=-1.814141D-01
MO Center= 2.1D+00, 9.1D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.277653 19 O px 457 0.270968 19 O px
483 -0.244271 20 O py 487 -0.216736 20 O py
449 0.188304 19 O px 460 -0.182483 19 O s
317 0.177612 14 N py 479 -0.167725 20 O py
Vector 62 Occ=2.000000D+00 E=-1.741752D-01
MO Center= -3.3D-01, -1.0D-01, -2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.176228 2 C pz 516 0.175226 21 O py
512 0.172020 21 O py 9 0.170921 1 C pz
96 -0.160051 4 C pz 188 0.150391 7 C s
Vector 63 Occ=2.000000D+00 E=-1.100832D-01
MO Center= 1.8D-01, 7.3D-02, 6.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219264 6 C pz 158 0.215144 6 C pz
38 -0.195583 2 C pz 42 -0.186981 2 C pz
96 -0.167958 4 C pz 100 -0.162210 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.809124D-02
MO Center= -7.8D-01, 3.6D-02, 4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.216670 1 C pz 256 0.216070 12 N pz
252 0.192453 12 N pz 9 -0.190088 1 C pz
227 0.179312 10 H s 129 0.171231 5 C pz
285 -0.168449 13 N pz 372 -0.163741 16 O pz
343 -0.158691 15 O pz 281 -0.151738 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.126379D-02
MO Center= 1.2D+00, -6.9D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.844440 7 C s 16 -0.540360 1 C py
101 -0.333443 4 C s 74 -0.332366 3 C py
547 -0.282156 23 H s 314 0.281875 14 N pz
14 -0.279104 1 C s 310 0.246504 14 N pz
43 0.229152 2 C s 45 -0.219354 2 C py
Vector 66 Occ=0.000000D+00 E= 8.341104D-02
MO Center= -6.5D-02, -5.7D-02, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.712545 3 C pz 537 0.676474 22 H s
227 0.669258 10 H s 104 -0.567185 4 C pz
44 0.551044 2 C px 189 0.370178 7 C px
188 -0.364328 7 C s 547 -0.363965 23 H s
257 0.354240 12 N s 289 0.290705 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.805292D-02
MO Center= 1.4D-01, 3.1D+00, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.481962 7 C s 101 -3.714946 4 C s
14 -3.375016 1 C s 16 -3.370811 1 C py
45 -3.314346 2 C py 43 2.918615 2 C s
74 -2.768439 3 C py 44 -2.616453 2 C px
207 -1.875945 8 H s 217 -1.854303 9 H s
Vector 68 Occ=0.000000D+00 E= 1.118990D-01
MO Center= -1.6D+00, 1.3D-01, -4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.925462 7 C s 101 5.928233 4 C s
14 5.658415 1 C s 72 4.884470 3 C s
16 4.146539 1 C py 547 -3.957977 23 H s
73 -3.676135 3 C px 102 -2.917052 4 C px
45 2.707408 2 C py 190 2.669390 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192608D-01
MO Center= 2.7D-02, 1.1D+00, 9.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.031200 7 C s 217 -3.478500 9 H s
237 -3.002984 11 H s 227 3.001743 10 H s
191 2.118356 7 C pz 131 2.058345 5 C px
75 2.011048 3 C pz 101 -1.987494 4 C s
16 -1.766963 1 C py 74 -1.762128 3 C py
Vector 70 Occ=0.000000D+00 E= 1.251474D-01
MO Center= 1.6D+00, 3.9D-01, 4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.458503 11 H s 188 4.174933 7 C s
131 -3.754815 5 C px 132 2.920041 5 C py
207 2.882096 8 H s 217 -2.854696 9 H s
286 -2.302701 13 N s 547 -2.288796 23 H s
103 -2.280205 4 C py 133 -1.751091 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.370885D-01
MO Center= -1.5D+00, 7.3D-01, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.701215 10 H s 547 -3.802756 23 H s
75 3.545741 3 C pz 16 -2.903716 1 C py
217 2.789198 9 H s 74 -2.490172 3 C py
537 2.366859 22 H s 188 2.275549 7 C s
104 -2.006338 4 C pz 189 -1.848846 7 C px
Vector 72 Occ=0.000000D+00 E= 1.406219D-01
MO Center= 1.7D-01, 1.4D+00, -7.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.094534 10 H s 207 4.379725 8 H s
237 -4.277251 11 H s 547 4.055436 23 H s
189 -3.126212 7 C px 73 3.094810 3 C px
131 2.953547 5 C px 188 2.479388 7 C s
132 -2.446767 5 C py 16 -2.259398 1 C py
Vector 73 Occ=0.000000D+00 E= 1.458721D-01
MO Center= -2.8D-01, 5.8D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.504224 9 H s 227 2.580061 10 H s
191 2.326492 7 C pz 188 2.122208 7 C s
207 2.042912 8 H s 44 -1.700451 2 C px
17 -1.634219 1 C pz 75 -1.572716 3 C pz
257 -1.553628 12 N s 537 -1.303118 22 H s
Vector 74 Occ=0.000000D+00 E= 1.520188D-01
MO Center= 4.5D-02, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.797420 7 C s 257 -7.541900 12 N s
44 -7.321916 2 C px 16 -5.793614 1 C py
315 -5.494211 14 N s 43 5.281950 2 C s
14 -4.435997 1 C s 190 -4.236186 7 C py
101 -4.073727 4 C s 45 -3.515585 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668498D-01
MO Center= 2.7D-01, -1.7D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.298341 13 N s 103 9.236144 4 C py
161 3.885009 6 C py 45 3.664415 2 C py
237 2.623094 11 H s 160 2.416345 6 C px
132 -2.273078 5 C py 72 -2.258412 3 C s
131 -2.200813 5 C px 97 -2.148770 4 C s
Vector 76 Occ=0.000000D+00 E= 1.780912D-01
MO Center= 8.7D-01, 2.8D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.368734 7 C s 16 8.607906 1 C py
101 7.879071 4 C s 14 7.279523 1 C s
44 5.679354 2 C px 315 -5.253817 14 N s
72 4.865442 3 C s 190 4.554491 7 C py
160 4.510205 6 C px 74 4.012827 3 C py
Vector 77 Occ=0.000000D+00 E= 1.813797D-01
MO Center= -5.2D-02, 1.9D-01, -2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.864757 7 C s 16 11.380189 1 C py
160 -10.632398 6 C px 257 -9.331674 12 N s
45 9.199995 2 C py 14 8.986435 1 C s
101 8.665577 4 C s 15 8.009132 1 C px
44 -7.742439 2 C px 102 -6.617533 4 C px
Vector 78 Occ=0.000000D+00 E= 1.869584D-01
MO Center= -6.2D-02, 9.0D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.712440 7 C s 16 8.047087 1 C py
44 7.246533 2 C px 101 7.109800 4 C s
14 6.747670 1 C s 45 4.412619 2 C py
160 4.312074 6 C px 190 4.212741 7 C py
315 -3.981573 14 N s 72 3.556944 3 C s
Vector 79 Occ=0.000000D+00 E= 1.939121D-01
MO Center= 1.8D-01, 4.0D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.525430 7 C s 14 -11.709704 1 C s
101 -10.977309 4 C s 16 -10.067509 1 C py
45 -7.595484 2 C py 190 -7.519197 7 C py
286 7.052549 13 N s 17 6.559911 1 C pz
72 -6.550128 3 C s 46 -6.459601 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.980427D-01
MO Center= 7.7D-02, 9.2D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.587862 4 C py 460 -3.074068 19 O s
315 3.061487 14 N s 191 2.787088 7 C pz
547 -2.769176 23 H s 237 -2.488560 11 H s
16 -2.330828 1 C py 227 2.242154 10 H s
373 -2.177275 16 O s 286 -1.991834 13 N s
Vector 81 Occ=0.000000D+00 E= 2.084045D-01
MO Center= -7.5D-01, 9.9D-01, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.420254 3 C px 14 -5.891569 1 C s
188 5.777895 7 C s 101 -5.762171 4 C s
72 -5.590923 3 C s 207 4.888922 8 H s
547 4.262513 23 H s 46 3.833972 2 C pz
130 -3.780286 5 C s 190 -3.769728 7 C py
Vector 82 Occ=0.000000D+00 E= 2.155958D-01
MO Center= -1.3D+00, -2.9D-02, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.833704 3 C px 547 7.640719 23 H s
286 -3.923939 13 N s 207 -3.880647 8 H s
189 3.551451 7 C px 15 -3.347783 1 C px
257 -3.243496 12 N s 72 -2.489267 3 C s
160 2.425946 6 C px 74 2.414633 3 C py
Vector 83 Occ=0.000000D+00 E= 2.174306D-01
MO Center= 1.1D-01, 1.4D+00, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.709365 7 C s 101 -10.412012 4 C s
74 -10.396293 3 C py 16 -10.049515 1 C py
14 -9.146124 1 C s 43 6.230532 2 C s
72 -6.079054 3 C s 44 -5.941132 2 C px
217 -5.139158 9 H s 286 4.545509 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206130D-01
MO Center= -4.4D-01, 1.1D-05, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.220859 7 C s 102 8.867587 4 C px
160 8.358495 6 C px 257 8.347112 12 N s
14 -7.765808 1 C s 315 -7.732002 14 N s
101 -7.483089 4 C s 45 -7.241137 2 C py
72 -6.677239 3 C s 16 -5.654512 1 C py
Vector 85 Occ=0.000000D+00 E= 2.233515D-01
MO Center= 5.0D-01, 9.8D-01, -7.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.794266 7 C s 44 -9.011306 2 C px
257 -8.436614 12 N s 315 5.577564 14 N s
344 5.453531 15 O s 227 -4.419389 10 H s
489 -4.197186 20 O s 160 -4.118517 6 C px
15 3.375501 1 C px 46 -3.355017 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.307448D-01
MO Center= 1.5D+00, -7.8D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.258936 11 H s 131 -7.194431 5 C px
132 5.375598 5 C py 103 -5.241936 4 C py
73 -4.767661 3 C px 133 -4.623411 5 C pz
286 -3.575494 13 N s 162 2.755019 6 C pz
130 -2.143672 5 C s 74 2.075594 3 C py
Vector 87 Occ=0.000000D+00 E= 2.361486D-01
MO Center= 3.5D-01, 1.1D+00, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.961459 7 C s 101 -11.838100 4 C s
14 -11.835642 1 C s 16 -11.589730 1 C py
227 8.704660 10 H s 74 -8.680913 3 C py
190 -8.429246 7 C py 72 -8.229991 3 C s
15 -7.747534 1 C px 45 -6.271252 2 C py
Vector 88 Occ=0.000000D+00 E= 2.402930D-01
MO Center= 6.3D-01, 1.6D-01, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.940718 7 C s 237 6.019627 11 H s
131 -5.467507 5 C px 14 -5.147643 1 C s
489 4.570789 20 O s 286 -4.246820 13 N s
373 -3.914896 16 O s 315 -3.642401 14 N s
191 3.589428 7 C pz 101 -3.429252 4 C s
Vector 89 Occ=0.000000D+00 E= 2.445517D-01
MO Center= -5.1D-01, -7.5D-01, 1.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.159848 7 C s 257 7.456071 12 N s
344 -7.190197 15 O s 45 5.904742 2 C py
431 -4.982341 18 O s 101 4.874146 4 C s
44 4.855942 2 C px 14 4.739502 1 C s
16 4.224092 1 C py 259 -4.088523 12 N py
Vector 90 Occ=0.000000D+00 E= 2.474142D-01
MO Center= -5.2D-01, -2.3D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.260675 7 C s 75 -12.132116 3 C pz
16 11.055446 1 C py 74 9.064502 3 C py
101 6.480724 4 C s 315 6.006498 14 N s
46 5.852962 2 C pz 547 5.774022 23 H s
286 5.549814 13 N s 104 5.399086 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.512917D-01
MO Center= 2.2D-01, -1.3D-01, 6.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.714702 7 C s 45 17.074159 2 C py
286 14.577989 13 N s 103 12.004107 4 C py
101 11.139065 4 C s 14 10.622652 1 C s
257 -9.274970 12 N s 315 -8.987834 14 N s
190 8.293376 7 C py 16 6.410824 1 C py
Vector 92 Occ=0.000000D+00 E= 2.575342D-01
MO Center= -5.0D-02, 1.0D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.813276 7 C s 207 -7.543932 8 H s
257 6.698815 12 N s 16 6.652759 1 C py
46 5.543126 2 C pz 189 5.421203 7 C px
44 4.484451 2 C px 75 -4.312179 3 C pz
132 4.236553 5 C py 101 4.224421 4 C s
Vector 93 Occ=0.000000D+00 E= 2.602889D-01
MO Center= 3.4D-01, 9.1D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.622825 7 C s 16 -17.080952 1 C py
101 -9.108316 4 C s 74 -8.979541 3 C py
14 -8.007898 1 C s 227 -7.211731 10 H s
43 7.170691 2 C s 161 7.037896 6 C py
132 -7.027366 5 C py 315 -5.865543 14 N s
Vector 94 Occ=0.000000D+00 E= 2.677207D-01
MO Center= 1.4D-01, 2.8D-01, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.567287 14 N s 373 7.393503 16 O s
259 -6.715691 12 N py 286 5.191337 13 N s
344 -4.851076 15 O s 103 4.701997 4 C py
74 -4.673570 3 C py 16 -4.333168 1 C py
45 4.040906 2 C py 162 -3.920448 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.747681D-01
MO Center= 5.0D-01, 9.5D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.035314 7 C s 315 -9.831248 14 N s
74 -7.241221 3 C py 16 -6.373354 1 C py
73 5.709211 3 C px 160 5.538448 6 C px
43 5.381799 2 C s 287 5.037951 13 N px
101 -4.900991 4 C s 431 4.700780 18 O s
Vector 96 Occ=0.000000D+00 E= 2.785205D-01
MO Center= 4.5D-01, 5.1D-01, 7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.280314 7 C s 45 -7.163960 2 C py
131 6.149954 5 C px 402 -6.057503 17 O s
489 -5.965615 20 O s 287 5.907980 13 N px
317 -5.893428 14 N py 16 -5.785869 1 C py
460 5.364493 19 O s 44 -5.323068 2 C px
Vector 97 Occ=0.000000D+00 E= 2.808157D-01
MO Center= 1.4D-01, 1.2D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.722494 7 C s 315 14.407336 14 N s
257 11.881600 12 N s 160 -10.724356 6 C px
45 7.709300 2 C py 16 7.243625 1 C py
14 7.035312 1 C s 43 -6.708995 2 C s
287 6.579149 13 N px 489 -6.266731 20 O s
Vector 98 Occ=0.000000D+00 E= 2.895735D-01
MO Center= 4.2D-01, 6.5D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.903406 1 C py 161 11.549293 6 C py
315 -11.024786 14 N s 188 8.698575 7 C s
460 8.462687 19 O s 257 -7.980942 12 N s
317 -7.894363 14 N py 43 7.738243 2 C s
74 -6.896834 3 C py 132 -6.373495 5 C py
Vector 99 Occ=0.000000D+00 E= 2.925799D-01
MO Center= -1.0D-01, 4.2D-01, 3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.624446 7 C s 257 -9.316426 12 N s
15 -8.708947 1 C px 102 7.273389 4 C px
161 -6.614941 6 C py 14 -6.182708 1 C s
344 5.853801 15 O s 160 5.781067 6 C px
131 -5.044757 5 C px 103 -4.961634 4 C py
Vector 100 Occ=0.000000D+00 E= 2.996722D-01
MO Center= 1.0D-01, 1.0D+00, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.007273 7 C s 16 15.329535 1 C py
315 11.107871 14 N s 17 9.811522 1 C pz
14 9.799996 1 C s 101 9.733275 4 C s
74 8.945884 3 C py 44 8.104115 2 C px
43 -7.997966 2 C s 162 -7.757407 6 C pz
Vector 101 Occ=0.000000D+00 E= 2.999487D-01
MO Center= 1.9D-01, 2.4D-01, 4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.319515 1 C py 188 11.288965 7 C s
257 -9.014602 12 N s 74 -8.128457 3 C py
161 7.120513 6 C py 43 6.664187 2 C s
315 -6.504052 14 N s 44 -6.098416 2 C px
45 4.524680 2 C py 286 -4.448332 13 N s
Vector 102 Occ=0.000000D+00 E= 3.029141D-01
MO Center= -5.6D-02, -2.7D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.281969 7 C s 286 -18.286338 13 N s
103 -14.417203 4 C py 14 10.512353 1 C s
17 -9.357163 1 C pz 44 9.230977 2 C px
16 8.768190 1 C py 257 8.336104 12 N s
132 8.296153 5 C py 46 8.187802 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.110144D-01
MO Center= 4.7D-01, 1.2D-01, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.998539 7 C s 14 -18.007544 1 C s
16 -17.343855 1 C py 101 -16.930820 4 C s
44 -15.923506 2 C px 72 -12.385326 3 C s
315 11.798514 14 N s 160 -11.119516 6 C px
45 -10.989621 2 C py 190 -10.148172 7 C py
Vector 104 Occ=0.000000D+00 E= 3.156942D-01
MO Center= -3.2D-02, 1.6D-01, -7.4D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.724989 7 C s 74 14.480014 3 C py
286 -11.226908 13 N s 101 11.180982 4 C s
14 10.810334 1 C s 44 10.710610 2 C px
287 -9.611604 13 N px 402 9.349981 17 O s
16 9.199041 1 C py 73 -9.184836 3 C px
Vector 105 Occ=0.000000D+00 E= 3.172177D-01
MO Center= 1.9D-01, 3.1D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -21.809313 6 C px 315 20.793409 14 N s
257 -18.498872 12 N s 44 -16.831914 2 C px
286 -11.853298 13 N s 15 10.500087 1 C px
45 9.202037 2 C py 161 -8.753646 6 C py
103 -8.685755 4 C py 188 -8.495779 7 C s
Vector 106 Occ=0.000000D+00 E= 3.262032D-01
MO Center= -3.2D-01, 8.5D-02, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.002128 7 C s 45 15.429057 2 C py
103 11.123102 4 C py 16 9.820272 1 C py
101 9.716925 4 C s 14 9.149629 1 C s
286 8.690592 13 N s 257 -7.532368 12 N s
190 6.828717 7 C py 15 6.370892 1 C px
Vector 107 Occ=0.000000D+00 E= 3.270377D-01
MO Center= -2.3D-01, 3.4D-02, 5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.349699 7 C s 103 14.404534 4 C py
45 13.270249 2 C py 257 -11.563323 12 N s
161 9.984557 6 C py 101 9.863784 4 C s
286 9.480647 13 N s 317 -8.926614 14 N py
15 8.754476 1 C px 17 -8.366800 1 C pz
Vector 108 Occ=0.000000D+00 E= 3.327287D-01
MO Center= -9.5D-02, -2.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.525629 12 N s 160 -8.208931 6 C px
44 -7.755438 2 C px 188 -7.428847 7 C s
315 7.141291 14 N s 132 5.855001 5 C py
287 5.834982 13 N px 45 4.874549 2 C py
15 4.861913 1 C px 16 4.763442 1 C py
Vector 109 Occ=0.000000D+00 E= 3.398894D-01
MO Center= -2.8D-01, -7.1D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.754253 7 C s 16 -12.503350 1 C py
101 -10.909245 4 C s 257 10.799121 12 N s
315 9.653648 14 N s 103 -9.481738 4 C py
14 -9.101898 1 C s 72 -7.934652 3 C s
286 -7.718053 13 N s 45 -7.408919 2 C py
Vector 110 Occ=0.000000D+00 E= 3.416243D-01
MO Center= -1.6D-01, 1.2D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.236344 7 C s 315 -6.641630 14 N s
257 -6.296660 12 N s 16 -4.755576 1 C py
43 4.486781 2 C s 44 -3.347203 2 C px
17 3.031485 1 C pz 161 2.953063 6 C py
160 2.835825 6 C px 46 -2.582768 2 C pz
Vector 111 Occ=0.000000D+00 E= 3.464140D-01
MO Center= 4.5D-01, -7.2D-02, -1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.252552 7 C s 16 15.217539 1 C py
286 13.646250 13 N s 101 9.937433 4 C s
45 9.861015 2 C py 103 8.923295 4 C py
44 8.763741 2 C px 14 8.628369 1 C s
43 -7.629883 2 C s 190 6.661711 7 C py
Vector 112 Occ=0.000000D+00 E= 3.518029D-01
MO Center= -5.2D-02, -4.3D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.767940 2 C px 15 -12.283145 1 C px
188 12.209372 7 C s 45 -11.158449 2 C py
160 9.447567 6 C px 257 9.417298 12 N s
103 -6.333723 4 C py 227 5.335357 10 H s
190 -5.275568 7 C py 14 -5.064372 1 C s
Vector 113 Occ=0.000000D+00 E= 3.579775D-01
MO Center= 1.6D-01, 3.9D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.116353 7 C s 286 7.448862 13 N s
45 6.893288 2 C py 101 6.424259 4 C s
16 5.578328 1 C py 103 5.541507 4 C py
14 5.392229 1 C s 44 5.299081 2 C px
17 -4.674758 1 C pz 162 4.091687 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.666169D-01
MO Center= 2.2D-01, 1.3D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.035822 3 C px 162 -5.807310 6 C pz
16 -5.580138 1 C py 17 4.785677 1 C pz
286 4.387282 13 N s 287 -3.792863 13 N px
102 3.697338 4 C px 431 -3.456599 18 O s
132 -3.341907 5 C py 133 3.313121 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.673254D-01
MO Center= 4.7D-02, 3.4D-03, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.874634 7 C s 16 16.570418 1 C py
101 12.237094 4 C s 14 10.557311 1 C s
15 8.949085 1 C px 72 8.496582 3 C s
74 8.325548 3 C py 43 -7.113983 2 C s
190 5.794221 7 C py 102 -5.736855 4 C px
Vector 116 Occ=0.000000D+00 E= 3.743801D-01
MO Center= -5.3D-01, -7.3D-03, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -7.326706 12 N s 44 -7.177886 2 C px
286 -6.898708 13 N s 188 -5.204657 7 C s
15 4.859242 1 C px 101 4.803167 4 C s
131 -4.681583 5 C px 72 4.152517 3 C s
547 -3.957954 23 H s 317 -3.685464 14 N py
Vector 117 Occ=0.000000D+00 E= 3.787523D-01
MO Center= -4.1D-01, -9.9D-02, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.782595 7 C s 16 14.303970 1 C py
101 11.857705 4 C s 14 9.627662 1 C s
72 8.510784 3 C s 74 8.336915 3 C py
75 -6.583444 3 C pz 102 -5.560859 4 C px
43 -4.786505 2 C s 190 4.780808 7 C py
Vector 118 Occ=0.000000D+00 E= 3.796158D-01
MO Center= 1.1D+00, -2.4D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.982988 7 C s 14 18.014209 1 C s
101 17.315787 4 C s 16 16.163401 1 C py
45 13.634053 2 C py 72 10.969603 3 C s
190 9.767494 7 C py 315 -9.392933 14 N s
17 -7.480343 1 C pz 130 7.199973 5 C s
Vector 119 Occ=0.000000D+00 E= 3.872211D-01
MO Center= -1.0D-01, 5.5D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.446852 7 C s 16 9.213991 1 C py
74 8.722089 3 C py 132 -8.177288 5 C py
46 7.599481 2 C pz 315 7.068756 14 N s
101 6.911384 4 C s 103 6.007602 4 C py
287 -5.975512 13 N px 44 5.663784 2 C px
Vector 120 Occ=0.000000D+00 E= 3.956366D-01
MO Center= -4.2D-01, -1.8D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.070247 7 C s 103 11.752927 4 C py
160 11.411745 6 C px 132 -11.000018 5 C py
161 10.634205 6 C py 16 -9.869438 1 C py
15 -9.774967 1 C px 74 -9.299019 3 C py
14 -8.070077 1 C s 72 -7.996705 3 C s
Vector 121 Occ=0.000000D+00 E= 4.005681D-01
MO Center= -3.4D-01, -3.4D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.996992 1 C px 188 10.171294 7 C s
257 -8.911360 12 N s 16 -8.903135 1 C py
160 7.906858 6 C px 72 -6.074856 3 C s
102 5.765595 4 C px 287 -5.344382 13 N px
101 -4.892082 4 C s 131 -4.860081 5 C px
Vector 122 Occ=0.000000D+00 E= 4.090044D-01
MO Center= 5.0D-01, 2.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.878136 14 N s 45 9.368245 2 C py
188 -8.897394 7 C s 259 -7.913877 12 N py
161 6.486874 6 C py 14 5.558240 1 C s
74 -5.319381 3 C py 373 5.199048 16 O s
160 4.787591 6 C px 75 4.751012 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.128265D-01
MO Center= -5.1D-01, -1.6D-01, 9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.399322 14 N py 132 -5.871812 5 C py
45 5.864514 2 C py 161 5.679955 6 C py
287 -5.596249 13 N px 259 -5.574941 12 N py
46 5.446421 2 C pz 260 -5.404437 12 N pz
103 5.294097 4 C py 489 -4.904514 20 O s
Vector 124 Occ=0.000000D+00 E= 4.147713D-01
MO Center= 3.4D-01, -2.3D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.107297 7 C s 45 -12.822009 2 C py
14 -10.768699 1 C s 103 -10.025031 4 C py
101 -9.417728 4 C s 132 8.757081 5 C py
72 -7.496644 3 C s 75 -6.377550 3 C pz
161 -5.873448 6 C py 74 5.846090 3 C py
Vector 125 Occ=0.000000D+00 E= 4.182928D-01
MO Center= 4.5D-01, 1.2D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.186711 7 C s 15 -13.254361 1 C px
257 -9.862450 12 N s 16 -9.073632 1 C py
160 7.926294 6 C px 131 -6.833185 5 C px
14 -6.758576 1 C s 43 6.112733 2 C s
101 -5.995792 4 C s 316 -5.168940 14 N px
Vector 126 Occ=0.000000D+00 E= 4.222886D-01
MO Center= 1.0D-01, 3.7D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.786437 1 C py 188 10.496463 7 C s
287 -9.220795 13 N px 102 8.438565 4 C px
14 -7.576076 1 C s 72 -6.473289 3 C s
431 -6.321758 18 O s 131 -6.186725 5 C px
101 -5.674127 4 C s 74 -5.531521 3 C py
Vector 127 Occ=0.000000D+00 E= 4.289377D-01
MO Center= -4.2D-01, 1.2D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.811167 12 N s 188 -7.998757 7 C s
160 7.716554 6 C px 259 7.132124 12 N py
72 6.605341 3 C s 286 -6.485537 13 N s
104 -6.326864 4 C pz 101 6.080819 4 C s
15 -5.512250 1 C px 132 -5.321309 5 C py
Vector 128 Occ=0.000000D+00 E= 4.311386D-01
MO Center= -5.6D-01, -4.5D-01, -6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -7.945057 13 N px 15 6.715174 1 C px
431 -4.834591 18 O s 102 4.454297 4 C px
73 -4.269054 3 C px 45 -4.254442 2 C py
188 4.171624 7 C s 315 -4.167381 14 N s
317 -4.150316 14 N py 316 3.926102 14 N px
Vector 129 Occ=0.000000D+00 E= 4.336197D-01
MO Center= -2.4D-01, -7.4D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.309380 7 C s 104 6.604230 4 C pz
45 5.852001 2 C py 289 -5.371299 13 N pz
16 -4.564420 1 C py 103 4.368581 4 C py
46 -4.305123 2 C pz 286 -3.938634 13 N s
132 -3.806090 5 C py 184 -3.494234 7 C s
Vector 130 Occ=0.000000D+00 E= 4.408657D-01
MO Center= 5.9D-01, 4.0D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -40.124726 7 C s 16 25.653902 1 C py
101 16.622982 4 C s 14 12.442792 1 C s
43 -12.063889 2 C s 74 9.951292 3 C py
45 8.573424 2 C py 72 8.096893 3 C s
162 7.942849 6 C pz 17 -6.917406 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.465559D-01
MO Center= 4.5D-02, 4.7D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.845125 1 C py 101 9.110122 4 C s
161 -7.885671 6 C py 131 -6.700586 5 C px
17 -6.092928 1 C pz 257 6.075238 12 N s
43 -5.840687 2 C s 188 -5.508729 7 C s
72 5.477801 3 C s 216 -5.373171 9 H s
Vector 132 Occ=0.000000D+00 E= 4.474487D-01
MO Center= 3.4D-01, -4.0D-01, -5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.878522 5 C px 160 -11.492388 6 C px
44 -11.460048 2 C px 287 9.877891 13 N px
102 -9.176044 4 C px 74 -8.887873 3 C py
188 8.453262 7 C s 257 -7.447669 12 N s
161 -7.205154 6 C py 73 6.481576 3 C px
Vector 133 Occ=0.000000D+00 E= 4.522626D-01
MO Center= -4.6D-01, -5.6D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.194389 7 C s 16 -8.526525 1 C py
74 -7.649746 3 C py 160 -6.650638 6 C px
286 6.336380 13 N s 162 5.798624 6 C pz
72 -5.606737 3 C s 104 5.149233 4 C pz
101 -5.122018 4 C s 316 4.940343 14 N px
Vector 134 Occ=0.000000D+00 E= 4.539285D-01
MO Center= -1.2D-01, 9.8D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.027193 7 C s 14 13.773462 1 C s
16 13.457645 1 C py 101 13.166315 4 C s
45 11.276827 2 C py 44 10.922959 2 C px
73 -8.826980 3 C px 259 -8.337271 12 N py
46 7.996720 2 C pz 344 -7.773435 15 O s
Vector 135 Occ=0.000000D+00 E= 4.565880D-01
MO Center= 3.7D-01, 1.2D+00, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.862914 7 C s 15 -13.734314 1 C px
16 -11.838887 1 C py 317 10.364268 14 N py
101 -9.151889 4 C s 14 -8.457670 1 C s
460 -7.717254 19 O s 160 7.683788 6 C px
489 7.352504 20 O s 316 -7.151447 14 N px
Vector 136 Occ=0.000000D+00 E= 4.596838D-01
MO Center= 3.0D-02, -6.1D-01, 8.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -11.195807 2 C px 15 10.443912 1 C px
160 -9.734216 6 C px 316 6.457019 14 N px
45 6.311668 2 C py 258 4.790052 12 N px
73 4.712776 3 C px 162 -4.146586 6 C pz
75 4.144228 3 C pz 288 3.843039 13 N py
Vector 137 Occ=0.000000D+00 E= 4.701329D-01
MO Center= 2.9D-02, 7.6D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -12.811649 2 C py 74 11.789716 3 C py
16 11.360138 1 C py 103 -11.176756 4 C py
46 10.795449 2 C pz 17 -9.452696 1 C pz
161 -9.300469 6 C py 132 8.618755 5 C py
257 7.596949 12 N s 227 7.039492 10 H s
Vector 138 Occ=0.000000D+00 E= 4.711890D-01
MO Center= -1.0D-01, 2.5D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.630100 7 C s 45 -12.913418 2 C py
101 -10.002728 4 C s 16 -9.501309 1 C py
14 -8.319135 1 C s 131 6.137585 5 C px
259 5.878907 12 N py 190 -5.506247 7 C py
160 -5.308103 6 C px 72 -4.981449 3 C s
Vector 139 Occ=0.000000D+00 E= 4.771548D-01
MO Center= 9.4D-02, -4.3D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.274288 7 C s 16 9.722718 1 C py
14 7.097852 1 C s 316 7.090678 14 N px
257 6.932398 12 N s 101 6.547925 4 C s
402 -6.528329 17 O s 489 -5.929384 20 O s
44 5.916858 2 C px 132 5.880178 5 C py
Vector 140 Occ=0.000000D+00 E= 4.803412D-01
MO Center= 3.3D-01, -6.9D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.392783 4 C py 132 -16.296891 5 C py
161 14.072391 6 C py 317 -11.027700 14 N py
74 -10.921415 3 C py 45 7.764118 2 C py
288 -7.094835 13 N py 489 -6.045169 20 O s
259 -5.850074 12 N py 188 -5.476044 7 C s
Vector 141 Occ=0.000000D+00 E= 4.884268D-01
MO Center= -3.9D-01, 2.5D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.451200 14 N py 161 8.014409 6 C py
15 7.777511 1 C px 45 -7.697743 2 C py
257 7.497187 12 N s 259 7.263730 12 N py
373 -5.438299 16 O s 132 -5.098382 5 C py
39 4.938225 2 C s 17 4.849527 1 C pz
Vector 142 Occ=0.000000D+00 E= 4.922985D-01
MO Center= 1.6D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -14.539471 4 C py 288 10.259011 13 N py
74 9.152105 3 C py 132 8.268038 5 C py
431 7.944244 18 O s 97 -6.718872 4 C s
131 6.533283 5 C px 44 6.401584 2 C px
161 -6.084572 6 C py 317 6.024940 14 N py
Vector 143 Occ=0.000000D+00 E= 4.970801D-01
MO Center= -9.5D-01, 9.1D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.460856 7 C s 15 11.238455 1 C px
160 -8.172125 6 C px 402 -6.371159 17 O s
286 6.184943 13 N s 259 6.097852 12 N py
191 -5.898789 7 C pz 10 5.700994 1 C s
102 -4.953695 4 C px 373 -4.847775 16 O s
Vector 144 Occ=0.000000D+00 E= 5.020533D-01
MO Center= -4.2D-02, -6.8D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -14.287511 2 C px 287 12.587149 13 N px
74 -11.342634 3 C py 102 -10.536063 4 C px
15 9.818183 1 C px 73 8.828288 3 C px
402 -7.149275 17 O s 315 -6.938440 14 N s
160 -6.913012 6 C px 431 6.413068 18 O s
center of mass
--------------
x = 0.05505493 y = -0.02649650 z = 0.03522150
moments of inertia (a.u.)
------------------
3794.668472984258 -136.640635648223 -657.053367263612
-136.640635648223 3575.214242441795 205.582504352230
-657.053367263612 205.582504352230 6605.369385495079
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.387051 -3.103319 -3.103319 5.819587
1 0 1 0 0.838450 -0.934779 -0.934779 2.708007
1 0 0 1 -0.223404 -1.279992 -1.279992 2.336580
2 2 0 0 -104.297447 -863.975578 -863.975578 1623.653709
2 1 1 0 0.098897 -38.072338 -38.072338 76.243574
2 1 0 1 -4.809444 -171.434010 -171.434010 338.058575
2 0 2 0 -102.366530 -935.530510 -935.530510 1768.694490
2 0 1 1 0.098142 53.725448 53.725448 -107.352755
2 0 0 2 -75.140667 -138.915730 -138.915730 202.690793
Line search:
step= 1.00 grad=-3.2D-05 hess= 1.3D-05 energy= -960.261370 mode=downhill
new step= 1.27 predicted energy= -960.261371
--------
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 C 6.0000 0.20664585 1.37094156 -0.04275629
2 C 6.0000 -0.99288223 0.69556060 -0.19135920
3 C 6.0000 -1.13157924 -0.78926688 -0.36938834
4 C 6.0000 0.05828817 -1.46405108 0.19831736
5 C 6.0000 1.23007616 -0.82480411 0.40706186
6 C 6.0000 1.34702574 0.56647741 0.23119824
7 C 6.0000 0.32503923 2.84711443 -0.27966357
8 H 1.0000 1.22875335 3.04974776 -0.84996626
9 H 1.0000 0.42815063 3.39049568 0.66008267
10 H 1.0000 -0.54811127 3.22972079 -0.79597583
11 H 1.0000 2.08745033 -1.37949209 0.75625870
12 N 7.0000 -2.22797111 1.37328168 -0.32928278
13 N 7.0000 -0.04782838 -2.85157035 0.51746164
14 N 7.0000 2.64678106 1.10116834 0.44865687
15 O 8.0000 -3.15985436 0.74404279 -0.85523331
16 O 8.0000 -2.37792313 2.51836075 0.09336907
17 O 8.0000 0.94870995 -3.45534016 0.90566321
18 O 8.0000 -1.14913901 -3.37926267 0.39955110
19 O 8.0000 2.79230573 2.31279078 0.61697707
20 O 8.0000 3.59845664 0.31876426 0.48259169
21 O 8.0000 -1.25472294 -1.14551344 -1.75201123
22 H 1.0000 -2.12050935 -0.81105035 -2.00626633
23 H 1.0000 -2.02946951 -1.13223937 0.14917047
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7800039250
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8231535471 2.7021382442 2.3033389759
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.04707E-07
Largest S eigenvalue : 5.83678E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.05D-07 9.32D-07 1.04D-06 1.19D-06 3.01D-06 5.84D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 133269.6
Time prior to 1st pass: 133269.6
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685008
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2613669826 -2.23D+03 2.03D-05 2.45D-05133614.7
d= 0,ls=0.0,diis 2 -960.2613705145 -3.53D-06 3.24D-06 9.16D-07133976.2
d= 0,ls=0.0,diis 3 -960.2613703906 1.24D-07 2.08D-06 2.52D-06134337.6
Total DFT energy = -960.261370390557
One electron energy = -3859.869170313159
Coulomb energy = 1747.045570575344
Exchange-Corr. energy = -120.217774577764
Nuclear repulsion energy = 1272.780003925023
Numeric. integr. density = 125.999944894635
Total iterative time = 1068.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011690D+01
MO Center= 3.3D-01, 2.8D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565130 7 C s 176 0.454895 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142488D+00
MO Center= -8.4D-01, -1.6D+00, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.324795 13 N s 249 0.223016 12 N s
423 0.219270 18 O s 394 0.213852 17 O s
365 0.151345 16 O s
Vector 19 Occ=2.000000D+00 E=-1.142173D+00
MO Center= -1.7D+00, 2.2D-02, -4.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.322138 12 N s 278 -0.221991 13 N s
365 0.221195 16 O s 336 0.212546 15 O s
423 -0.150544 18 O s
Vector 20 Occ=2.000000D+00 E=-1.139007D+00
MO Center= 2.9D+00, 1.2D+00, 5.0D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391378 14 N s 452 -0.263681 19 O s
481 -0.261130 20 O s 456 -0.151274 19 O s
Vector 21 Occ=2.000000D+00 E=-9.631471D-01
MO Center= -1.8D+00, 5.4D-02, -2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.285134 16 O s 336 0.276897 15 O s
369 -0.202777 16 O s 340 0.197149 15 O s
394 -0.180093 17 O s 510 0.171547 21 O s
423 0.168011 18 O s
Vector 22 Occ=2.000000D+00 E=-9.608382D-01
MO Center= -7.2D-01, -2.0D+00, 3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.305850 17 O s 423 -0.304925 18 O s
398 0.219737 17 O s 427 -0.216264 18 O s
336 0.182992 15 O s 365 -0.181429 16 O s
279 0.176084 13 N px
Vector 23 Occ=2.000000D+00 E=-9.562733D-01
MO Center= 3.0D+00, 1.2D+00, 5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356078 19 O s 481 0.355041 20 O s
456 -0.255924 19 O s 485 0.251323 20 O s
309 -0.193980 14 N py
Vector 24 Occ=2.000000D+00 E=-9.423976D-01
MO Center= -1.5D+00, -7.8D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.462916 21 O s 514 -0.306464 21 O s
64 -0.157400 3 C s 506 0.156985 21 O s
Vector 25 Occ=2.000000D+00 E=-8.113264D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.239349 6 C s 6 0.215231 1 C s
35 0.193690 2 C s 122 0.186218 5 C s
93 0.177858 4 C s
Vector 26 Occ=2.000000D+00 E=-7.505875D-01
MO Center= -3.2D-01, -3.9D-01, 8.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.264366 4 C s 35 -0.206323 2 C s
6 -0.169368 1 C s 122 0.165927 5 C s
Vector 27 Occ=2.000000D+00 E=-7.378081D-01
MO Center= 4.5D-01, 2.7D-01, 9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251593 6 C s 35 0.182599 2 C s
93 0.151208 4 C s
Vector 28 Occ=2.000000D+00 E=-6.696134D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295035 7 C s 6 0.220929 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325234D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207281 13 N s 307 0.171337 14 N s
122 -0.167939 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098157D-01
MO Center= -2.6D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318880 3 C s 122 0.265304 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746712D-01
MO Center= 1.2D-01, 9.2D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279728 7 C s 6 -0.218518 1 C s
278 -0.150805 13 N s
Vector 32 Occ=2.000000D+00 E=-4.989928D-01
MO Center= -3.8D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.222107 12 N s 340 0.201161 15 O s
336 0.187355 15 O s 307 0.185844 14 N s
369 0.168245 16 O s 365 0.164549 16 O s
485 -0.157400 20 O s 35 0.157340 2 C s
481 -0.154846 20 O s 151 -0.154229 6 C s
Vector 33 Occ=2.000000D+00 E=-4.902917D-01
MO Center= 1.5D-01, -1.3D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.180109 13 N s 456 -0.168082 19 O s
93 0.163337 4 C s 307 0.161874 14 N s
452 -0.157837 19 O s
Vector 34 Occ=2.000000D+00 E=-4.674954D-01
MO Center= 2.1D-01, -1.6D+00, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.189067 17 O s 427 -0.188112 18 O s
188 -0.182649 7 C s 394 -0.179749 17 O s
423 -0.176438 18 O s 278 0.173648 13 N s
280 -0.168785 13 N py
Vector 35 Occ=2.000000D+00 E=-4.524290D-01
MO Center= -5.0D-01, 1.9D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.196329 7 C s
Vector 36 Occ=2.000000D+00 E=-4.404552D-01
MO Center= 1.2D+00, 2.5D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.375711 7 C s 16 -0.240372 1 C py
310 -0.230138 14 N pz 14 -0.153409 1 C s
101 -0.151516 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348867D-01
MO Center= -8.3D-01, -8.2D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.224782 13 N pz 252 -0.198214 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.281342D-01
MO Center= 4.6D-01, 7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.198234 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.246393D-01
MO Center= 3.9D-01, -2.3D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.151835 14 N px
Vector 40 Occ=2.000000D+00 E=-4.226222D-01
MO Center= -2.8D-01, 8.0D-02, -2.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.251821 7 C s 340 0.176325 15 O s
250 0.169363 12 N px
Vector 41 Occ=2.000000D+00 E=-4.136793D-01
MO Center= 3.4D-02, -6.0D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.174287 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.088905D-01
MO Center= -1.3D+00, -5.3D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.180713 3 C s 251 0.165475 12 N py
Vector 43 Occ=2.000000D+00 E=-4.063068D-01
MO Center= 8.5D-01, -6.3D-01, 3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.146826 14 N py 427 -0.143974 18 O s
456 -0.141760 19 O s
Vector 44 Occ=2.000000D+00 E=-3.837018D-01
MO Center= 6.5D-01, 5.2D-01, 9.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.143156 1 C s 182 0.142667 7 C py
124 0.132714 5 C py 188 -0.131294 7 C s
Vector 45 Occ=2.000000D+00 E=-3.752532D-01
MO Center= -4.7D-01, 2.8D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147927 3 C py
Vector 46 Occ=2.000000D+00 E=-3.319174D-01
MO Center= 3.8D-01, 2.5D+00, -3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241483 7 C pz 215 0.210604 9 H s
179 0.165730 7 C pz 187 0.157302 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.204087D-01
MO Center= -3.7D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.157192 21 O pz 181 0.151017 7 C px
123 0.150984 5 C px
Vector 48 Occ=2.000000D+00 E=-3.051907D-01
MO Center= 5.7D-02, 1.1D+00, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.206611 1 C py 182 -0.169210 7 C py
188 0.158968 7 C s
Vector 49 Occ=2.000000D+00 E=-2.939549D-01
MO Center= 1.4D-01, 1.4D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179153 7 C px 225 0.174548 10 H s
Vector 50 Occ=2.000000D+00 E=-2.664654D-01
MO Center= -5.3D-01, -4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.175627 21 O s 511 0.167012 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490628D-01
MO Center= 3.8D-01, -3.7D-03, -5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.184098 5 C pz 154 0.180224 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206861D-01
MO Center= -5.4D-01, 5.4D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.189758 16 O px 370 0.175712 16 O px
337 0.166164 15 O px 257 -0.161323 12 N s
453 -0.158609 19 O px
Vector 53 Occ=2.000000D+00 E=-2.119146D-01
MO Center= -1.1D+00, -8.3D-01, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.202945 17 O py 400 0.183269 17 O py
368 0.181089 16 O pz 339 -0.178828 15 O pz
343 -0.166794 15 O pz 425 0.165469 18 O py
372 0.164859 16 O pz 429 0.152058 18 O py
Vector 54 Occ=2.000000D+00 E=-2.102142D-01
MO Center= -1.0D+00, -2.0D-01, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.222032 12 N s 188 0.202634 7 C s
368 -0.169438 16 O pz 44 0.165784 2 C px
45 -0.162357 2 C py 339 0.159492 15 O pz
372 -0.159041 16 O pz
Vector 55 Occ=2.000000D+00 E=-2.079103D-01
MO Center= -4.8D-01, -2.4D+00, 3.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.265677 17 O pz 401 0.241577 17 O pz
426 -0.234178 18 O pz 430 -0.212528 18 O pz
44 -0.187799 2 C px 393 0.178997 17 O pz
422 -0.156970 18 O pz 257 -0.153643 12 N s
Vector 56 Occ=2.000000D+00 E=-2.065150D-01
MO Center= 2.3D+00, 8.1D-01, 4.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.266855 14 N s 484 0.264810 20 O pz
488 0.242284 20 O pz 455 -0.206197 19 O pz
459 -0.191230 19 O pz 188 -0.189524 7 C s
480 0.178388 20 O pz 160 -0.173339 6 C px
Vector 57 Occ=2.000000D+00 E=-2.030615D-01
MO Center= 1.7D+00, 9.0D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.208607 19 O pz 459 -0.191361 19 O pz
482 -0.175057 20 O px 484 0.172815 20 O pz
188 -0.164233 7 C s 488 0.157869 20 O pz
486 -0.157427 20 O px
Vector 58 Occ=2.000000D+00 E=-1.929010D-01
MO Center= -1.2D+00, -5.7D-01, -2.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.222661 16 O px 370 -0.211610 16 O px
425 0.183467 18 O py 429 0.173130 18 O py
362 -0.150955 16 O px
Vector 59 Occ=2.000000D+00 E=-1.906950D-01
MO Center= -1.4D+00, 2.8D-01, -4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.205514 15 O py 366 0.201303 16 O px
370 0.197379 16 O px 342 0.187076 15 O py
512 0.179822 21 O py 516 0.169824 21 O py
Vector 60 Occ=2.000000D+00 E=-1.832329D-01
MO Center= -1.9D-01, -1.7D+00, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.196553 13 N px 396 0.194122 17 O py
400 0.193303 17 O py 429 -0.182520 18 O py
425 -0.179175 18 O py 395 0.167450 17 O px
431 -0.165576 18 O s 132 -0.162254 5 C py
402 0.153540 17 O s
Vector 61 Occ=2.000000D+00 E=-1.813288D-01
MO Center= 2.1D+00, 9.4D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.279736 19 O px 457 0.273026 19 O px
483 -0.245380 20 O py 487 -0.217693 20 O py
449 0.189726 19 O px 460 -0.183864 19 O s
317 0.179417 14 N py 479 -0.168482 20 O py
Vector 62 Occ=2.000000D+00 E=-1.741858D-01
MO Center= -3.3D-01, -1.0D-01, -2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.176137 2 C pz 516 -0.175774 21 O py
512 -0.172562 21 O py 9 -0.170744 1 C pz
96 0.159894 4 C pz 188 -0.151058 7 C s
Vector 63 Occ=2.000000D+00 E=-1.100517D-01
MO Center= 1.8D-01, 7.2D-02, 7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219299 6 C pz 158 -0.215199 6 C pz
38 0.195471 2 C pz 42 0.186903 2 C pz
96 0.168012 4 C pz 100 0.162293 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.812451D-02
MO Center= -7.8D-01, 3.9D-02, 4.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.216743 1 C pz 256 -0.216301 12 N pz
252 -0.192613 12 N pz 9 0.190135 1 C pz
227 -0.179525 10 H s 129 -0.171185 5 C pz
285 0.168210 13 N pz 372 0.163896 16 O pz
343 0.158778 15 O pz 281 0.151505 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.128868D-02
MO Center= 1.2D+00, -7.0D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.842467 7 C s 16 0.538885 1 C py
101 0.333576 4 C s 74 0.332045 3 C py
547 0.282330 23 H s 314 -0.281876 14 N pz
14 0.278459 1 C s 310 -0.246522 14 N pz
43 -0.229173 2 C s 45 0.219697 2 C py
Vector 66 Occ=0.000000D+00 E= 8.346556D-02
MO Center= -6.5D-02, -5.7D-02, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.713799 3 C pz 537 0.676785 22 H s
227 0.670205 10 H s 104 -0.567693 4 C pz
44 0.550267 2 C px 189 0.370340 7 C px
547 -0.365079 23 H s 188 -0.361548 7 C s
257 0.353189 12 N s 289 0.291215 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.805858D-02
MO Center= 1.4D-01, 3.1D+00, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.471841 7 C s 101 3.723405 4 C s
14 3.371862 1 C s 16 3.363215 1 C py
45 3.319175 2 C py 43 -2.921813 2 C s
74 2.772139 3 C py 44 2.616830 2 C px
207 1.874744 8 H s 217 1.855359 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119133D-01
MO Center= -1.5D+00, 1.3D-01, -3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.917617 7 C s 101 5.941886 4 C s
14 5.658984 1 C s 72 4.883851 3 C s
16 4.142325 1 C py 547 -3.965190 23 H s
73 -3.680894 3 C px 102 -2.924512 4 C px
45 2.712100 2 C py 190 2.668417 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192735D-01
MO Center= 2.1D-02, 1.1D+00, 8.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.056005 7 C s 217 3.485680 9 H s
227 -3.004561 10 H s 237 2.992067 11 H s
191 -2.122994 7 C pz 131 -2.050694 5 C px
75 -2.014126 3 C pz 101 2.004302 4 C s
16 1.773451 1 C py 74 1.769939 3 C py
Vector 70 Occ=0.000000D+00 E= 1.251530D-01
MO Center= 1.6D+00, 3.8D-01, 4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.462678 11 H s 188 -4.159929 7 C s
131 3.757789 5 C px 132 -2.923970 5 C py
207 -2.879453 8 H s 217 2.848876 9 H s
286 2.309672 13 N s 547 2.292436 23 H s
103 2.284123 4 C py 133 1.750684 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.371011D-01
MO Center= -1.5D+00, 7.3D-01, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.693547 10 H s 547 -3.805286 23 H s
75 3.554589 3 C pz 16 -2.906869 1 C py
217 2.795485 9 H s 74 -2.494273 3 C py
537 2.375033 22 H s 188 2.289507 7 C s
104 -2.007609 4 C pz 189 -1.841475 7 C px
Vector 72 Occ=0.000000D+00 E= 1.406245D-01
MO Center= 1.8D-01, 1.5D+00, -7.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.106739 10 H s 207 -4.381572 8 H s
237 4.278220 11 H s 547 -4.039133 23 H s
189 3.129264 7 C px 73 -3.083947 3 C px
131 -2.952768 5 C px 188 -2.459392 7 C s
132 2.446921 5 C py 16 2.255281 1 C py
Vector 73 Occ=0.000000D+00 E= 1.459001D-01
MO Center= -2.8D-01, 5.8D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.499028 9 H s 227 -2.569950 10 H s
191 -2.323576 7 C pz 188 -2.134611 7 C s
207 -2.041646 8 H s 44 1.717196 2 C px
17 1.632978 1 C pz 257 1.570984 12 N s
75 1.567917 3 C pz 537 1.301423 22 H s
Vector 74 Occ=0.000000D+00 E= 1.520289D-01
MO Center= 4.4D-02, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.768949 7 C s 257 7.546053 12 N s
44 7.325179 2 C px 16 5.780052 1 C py
315 5.493404 14 N s 43 -5.285256 2 C s
14 4.426727 1 C s 190 4.229784 7 C py
101 4.081771 4 C s 45 3.512421 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668529D-01
MO Center= 2.7D-01, -1.7D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.304113 13 N s 103 -9.241344 4 C py
161 -3.883856 6 C py 45 -3.671819 2 C py
237 -2.626635 11 H s 160 -2.417253 6 C px
132 2.271412 5 C py 72 2.256236 3 C s
131 2.202457 5 C px 97 2.149754 4 C s
Vector 76 Occ=0.000000D+00 E= 1.781210D-01
MO Center= 8.7D-01, 2.9D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.270779 7 C s 16 -8.555286 1 C py
101 -7.861665 4 C s 14 -7.243409 1 C s
44 -5.719394 2 C px 315 5.293335 14 N s
72 -4.834857 3 C s 160 -4.565985 6 C px
190 -4.528161 7 C py 74 -4.001067 3 C py
Vector 77 Occ=0.000000D+00 E= 1.814109D-01
MO Center= -5.0D-02, 1.8D-01, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.900781 7 C s 16 -11.397233 1 C py
160 10.615526 6 C px 257 9.326087 12 N s
45 -9.217327 2 C py 14 -9.006518 1 C s
101 -8.711198 4 C s 15 -8.023839 1 C px
44 7.724453 2 C px 102 6.633246 4 C px
Vector 78 Occ=0.000000D+00 E= 1.869592D-01
MO Center= -6.4D-02, 9.0D-01, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.685592 7 C s 16 8.028344 1 C py
44 7.232254 2 C px 101 7.115849 4 C s
14 6.737670 1 C s 45 4.420811 2 C py
160 4.300021 6 C px 190 4.207432 7 C py
315 -3.964475 14 N s 72 3.550065 3 C s
Vector 79 Occ=0.000000D+00 E= 1.939141D-01
MO Center= 1.8D-01, 4.0D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.547018 7 C s 14 11.721380 1 C s
101 11.013539 4 C s 16 10.075790 1 C py
45 7.613339 2 C py 190 7.527007 7 C py
286 -7.064237 13 N s 72 6.555165 3 C s
17 -6.554000 1 C pz 46 6.457588 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.980511D-01
MO Center= 7.6D-02, 9.2D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.589988 4 C py 460 -3.074344 19 O s
315 3.057537 14 N s 191 2.786398 7 C pz
547 -2.765145 23 H s 237 -2.487424 11 H s
16 -2.312836 1 C py 227 2.241609 10 H s
373 -2.183935 16 O s 286 -1.997249 13 N s
Vector 81 Occ=0.000000D+00 E= 2.084141D-01
MO Center= -7.4D-01, 1.0D+00, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.404608 3 C px 14 -5.910811 1 C s
188 5.827829 7 C s 101 -5.787119 4 C s
72 -5.602225 3 C s 207 4.900262 8 H s
547 4.249506 23 H s 46 3.841891 2 C pz
130 -3.784579 5 C s 190 -3.779496 7 C py
Vector 82 Occ=0.000000D+00 E= 2.156095D-01
MO Center= -1.3D+00, -3.6D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.825598 3 C px 547 7.649316 23 H s
286 -3.954192 13 N s 207 -3.853357 8 H s
189 3.529764 7 C px 15 -3.313615 1 C px
257 -3.252772 12 N s 72 -2.460148 3 C s
74 2.458813 3 C py 160 2.410091 6 C px
Vector 83 Occ=0.000000D+00 E= 2.174294D-01
MO Center= 1.1D-01, 1.4D+00, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.775995 7 C s 101 -10.477358 4 C s
74 -10.394950 3 C py 16 -10.065980 1 C py
14 -9.182274 1 C s 43 6.251081 2 C s
72 -6.107684 3 C s 44 -5.944996 2 C px
217 -5.135446 9 H s 286 4.527594 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206180D-01
MO Center= -4.4D-01, -6.8D-03, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.137473 7 C s 102 8.867329 4 C px
160 8.360035 6 C px 257 8.342570 12 N s
14 -7.738317 1 C s 315 -7.726498 14 N s
101 -7.472992 4 C s 45 -7.228080 2 C py
72 -6.660534 3 C s 16 -5.617733 1 C py
Vector 85 Occ=0.000000D+00 E= 2.233687D-01
MO Center= 5.0D-01, 9.8D-01, -7.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.717255 7 C s 44 -9.009027 2 C px
257 -8.439155 12 N s 315 5.583432 14 N s
344 5.448869 15 O s 227 -4.421749 10 H s
489 -4.197707 20 O s 160 -4.130964 6 C px
15 3.384351 1 C px 46 -3.352611 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.307627D-01
MO Center= 1.5D+00, -7.8D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.247343 11 H s 131 -7.185673 5 C px
132 5.375037 5 C py 103 -5.242666 4 C py
73 -4.773555 3 C px 133 -4.612675 5 C pz
286 -3.577798 13 N s 162 2.744682 6 C pz
130 -2.127291 5 C s 74 2.093069 3 C py
Vector 87 Occ=0.000000D+00 E= 2.361683D-01
MO Center= 3.5D-01, 1.1D+00, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.905542 7 C s 101 11.841936 4 C s
14 11.812660 1 C s 16 11.547002 1 C py
227 -8.703732 10 H s 74 8.667689 3 C py
190 8.415383 7 C py 72 8.208584 3 C s
15 7.750596 1 C px 45 6.279722 2 C py
Vector 88 Occ=0.000000D+00 E= 2.403154D-01
MO Center= 6.3D-01, 1.5D-01, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.976046 7 C s 237 -6.036925 11 H s
131 5.484310 5 C px 14 5.162480 1 C s
489 -4.572988 20 O s 286 4.264178 13 N s
373 3.908546 16 O s 315 3.640250 14 N s
191 -3.596834 7 C pz 101 3.457879 4 C s
Vector 89 Occ=0.000000D+00 E= 2.445589D-01
MO Center= -5.1D-01, -7.5D-01, 1.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.226523 7 C s 257 7.451956 12 N s
344 -7.192418 15 O s 45 5.933743 2 C py
431 -4.986144 18 O s 101 4.912591 4 C s
44 4.866694 2 C px 14 4.761076 1 C s
16 4.249399 1 C py 259 -4.095212 12 N py
Vector 90 Occ=0.000000D+00 E= 2.474419D-01
MO Center= -5.2D-01, -2.4D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.409635 7 C s 75 12.136555 3 C pz
16 -11.066052 1 C py 74 -9.070512 3 C py
101 -6.552347 4 C s 315 -5.982739 14 N s
46 -5.855034 2 C pz 547 -5.754887 23 H s
286 -5.606747 13 N s 104 -5.392249 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.513040D-01
MO Center= 2.2D-01, -1.3D-01, 6.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.576957 7 C s 45 -17.075267 2 C py
286 -14.559243 13 N s 103 -11.983620 4 C py
101 -11.102141 4 C s 14 -10.571776 1 C s
257 9.308588 12 N s 315 9.009964 14 N s
190 -8.263444 7 C py 16 -6.318780 1 C py
Vector 92 Occ=0.000000D+00 E= 2.575677D-01
MO Center= -5.5D-02, 1.0D+00, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.676066 7 C s 207 -7.541382 8 H s
257 6.688558 12 N s 16 6.545939 1 C py
46 5.537894 2 C pz 189 5.388243 7 C px
44 4.452988 2 C px 75 -4.327196 3 C pz
132 4.189278 5 C py 101 4.172632 4 C s
Vector 93 Occ=0.000000D+00 E= 2.602824D-01
MO Center= 3.4D-01, 9.1D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.701480 7 C s 16 -17.136072 1 C py
101 -9.174482 4 C s 74 -9.005000 3 C py
14 -8.046614 1 C s 227 -7.221007 10 H s
43 7.198270 2 C s 161 7.055535 6 C py
132 -7.051271 5 C py 315 -5.839628 14 N s
Vector 94 Occ=0.000000D+00 E= 2.677304D-01
MO Center= 1.3D-01, 2.8D-01, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.577798 14 N s 373 7.405450 16 O s
259 -6.721306 12 N py 286 5.162275 13 N s
344 -4.855505 15 O s 74 -4.668107 3 C py
103 4.660918 4 C py 16 -4.346858 1 C py
45 4.010697 2 C py 162 -3.931109 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.748230D-01
MO Center= 5.1D-01, 9.5D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.190170 7 C s 315 9.906016 14 N s
74 7.261147 3 C py 16 6.427790 1 C py
73 -5.733793 3 C px 160 -5.582521 6 C px
43 -5.432779 2 C s 287 -5.033735 13 N px
101 4.965236 4 C s 431 -4.700702 18 O s
Vector 96 Occ=0.000000D+00 E= 2.785270D-01
MO Center= 4.5D-01, 5.1D-01, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.054146 7 C s 45 -7.100605 2 C py
131 6.182665 5 C px 402 -6.084751 17 O s
489 -6.020973 20 O s 287 5.927915 13 N px
317 -5.899678 14 N py 16 -5.691862 1 C py
460 5.333539 19 O s 44 -5.284329 2 C px
Vector 97 Occ=0.000000D+00 E= 2.808598D-01
MO Center= 1.3D-01, 1.2D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.709772 7 C s 315 14.363840 14 N s
257 11.855371 12 N s 160 -10.667784 6 C px
45 7.780864 2 C py 16 7.213308 1 C py
14 7.031952 1 C s 43 -6.704833 2 C s
287 6.578200 13 N px 489 -6.221255 20 O s
Vector 98 Occ=0.000000D+00 E= 2.896031D-01
MO Center= 4.2D-01, 6.5D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.917993 1 C py 161 11.576768 6 C py
315 -11.027012 14 N s 188 8.699490 7 C s
460 8.466920 19 O s 257 -7.998186 12 N s
317 -7.905949 14 N py 43 7.759724 2 C s
74 -6.918931 3 C py 132 -6.389574 5 C py
Vector 99 Occ=0.000000D+00 E= 2.925931D-01
MO Center= -1.0D-01, 4.2D-01, 3.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.700301 7 C s 257 -9.349020 12 N s
15 -8.719361 1 C px 102 7.296538 4 C px
161 -6.580627 6 C py 14 -6.210168 1 C s
344 5.862950 15 O s 160 5.801891 6 C px
131 -5.053888 5 C px 103 -4.944608 4 C py
Vector 100 Occ=0.000000D+00 E= 2.996778D-01
MO Center= 1.0D-01, 1.1D+00, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.421110 7 C s 16 15.782759 1 C py
315 11.303295 14 N s 101 9.934865 4 C s
17 9.900594 1 C pz 14 9.868756 1 C s
74 9.304230 3 C py 44 8.386617 2 C px
43 -8.268990 2 C s 162 -7.879682 6 C pz
Vector 101 Occ=0.000000D+00 E= 2.999620D-01
MO Center= 1.8D-01, 2.1D-01, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.628000 1 C py 188 -10.123414 7 C s
257 8.749356 12 N s 74 7.749708 3 C py
161 -6.940691 6 C py 43 -6.319548 2 C s
315 6.039909 14 N s 44 5.745153 2 C px
45 -4.745507 2 C py 286 4.527238 13 N s
Vector 102 Occ=0.000000D+00 E= 3.029382D-01
MO Center= -5.7D-02, -2.7D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.353300 7 C s 286 18.344199 13 N s
103 14.421304 4 C py 14 -10.564186 1 C s
17 9.349865 1 C pz 44 -9.287645 2 C px
16 -8.773087 1 C py 257 -8.350527 12 N s
132 -8.284237 5 C py 46 -8.181872 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.110130D-01
MO Center= 4.7D-01, 1.2D-01, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.794715 7 C s 14 17.915425 1 C s
16 17.240542 1 C py 101 16.884321 4 C s
44 15.853283 2 C px 72 12.320776 3 C s
315 -11.800443 14 N s 160 11.126291 6 C px
45 10.999297 2 C py 190 10.097258 7 C py
Vector 104 Occ=0.000000D+00 E= 3.157082D-01
MO Center= -3.5D-02, 1.6D-01, -5.5D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.822156 7 C s 74 14.505188 3 C py
101 11.251204 4 C s 286 -11.245879 13 N s
14 10.862677 1 C s 44 10.773838 2 C px
287 -9.597118 13 N px 402 9.345713 17 O s
16 9.242869 1 C py 73 -9.199749 3 C px
Vector 105 Occ=0.000000D+00 E= 3.172381D-01
MO Center= 1.9D-01, 3.1D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -21.839175 6 C px 315 20.843035 14 N s
257 -18.477059 12 N s 44 -16.826148 2 C px
286 -11.899911 13 N s 15 10.500691 1 C px
45 9.181959 2 C py 161 -8.790077 6 C py
103 -8.734172 4 C py 188 -8.474693 7 C s
Vector 106 Occ=0.000000D+00 E= 3.262433D-01
MO Center= -3.0D-01, 9.6D-02, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.754777 7 C s 45 -15.870816 2 C py
103 -11.579010 4 C py 101 -10.087338 4 C s
16 -10.021687 1 C py 14 -9.415517 1 C s
286 -8.982981 13 N s 257 7.935719 12 N s
190 -7.011547 7 C py 15 -6.661705 1 C px
Vector 107 Occ=0.000000D+00 E= 3.270718D-01
MO Center= -2.6D-01, 2.7D-02, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.515387 7 C s 103 14.020274 4 C py
45 12.796466 2 C py 257 -11.308710 12 N s
161 9.759211 6 C py 101 9.553992 4 C s
286 9.164015 13 N s 317 -8.770201 14 N py
15 8.566089 1 C px 132 -8.154082 5 C py
Vector 108 Occ=0.000000D+00 E= 3.327616D-01
MO Center= -9.6D-02, -2.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.542069 12 N s 160 8.162710 6 C px
44 7.718361 2 C px 188 7.560179 7 C s
315 -7.075647 14 N s 132 -5.863594 5 C py
287 -5.841167 13 N px 45 -4.929465 2 C py
15 -4.860069 1 C px 16 -4.833279 1 C py
Vector 109 Occ=0.000000D+00 E= 3.399095D-01
MO Center= -2.7D-01, -7.0D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.765509 7 C s 16 12.504108 1 C py
101 10.936112 4 C s 257 -10.712928 12 N s
315 -9.578664 14 N s 103 9.502142 4 C py
14 9.098693 1 C s 72 7.912322 3 C s
286 7.692704 13 N s 45 7.408374 2 C py
Vector 110 Occ=0.000000D+00 E= 3.416669D-01
MO Center= -1.6D-01, 1.2D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.134973 7 C s 315 6.776463 14 N s
257 6.431916 12 N s 16 4.673240 1 C py
43 -4.521009 2 C s 44 3.330691 2 C px
161 -2.974415 6 C py 17 -2.953881 1 C pz
160 -2.921178 6 C px 46 2.516257 2 C pz
Vector 111 Occ=0.000000D+00 E= 3.464294D-01
MO Center= 4.5D-01, -7.6D-02, -1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.235106 7 C s 16 -15.188054 1 C py
286 -13.649337 13 N s 101 -9.968888 4 C s
45 -9.894582 2 C py 103 -8.943173 4 C py
44 -8.736904 2 C px 14 -8.633538 1 C s
43 7.624732 2 C s 190 -6.667438 7 C py
Vector 112 Occ=0.000000D+00 E= 3.518594D-01
MO Center= -5.7D-02, -4.2D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.770771 2 C px 15 -12.304923 1 C px
188 12.290336 7 C s 45 -11.173345 2 C py
160 9.456005 6 C px 257 9.444751 12 N s
103 -6.318794 4 C py 227 5.329774 10 H s
190 -5.293282 7 C py 14 -5.103059 1 C s
Vector 113 Occ=0.000000D+00 E= 3.579997D-01
MO Center= 1.7D-01, 3.8D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.982780 7 C s 286 7.437690 13 N s
45 6.822450 2 C py 101 6.383264 4 C s
16 5.529457 1 C py 103 5.488183 4 C py
44 5.371400 2 C px 14 5.337674 1 C s
17 -4.683847 1 C pz 162 4.106252 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.666348D-01
MO Center= 2.4D-01, 1.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.974148 1 C py 73 5.943673 3 C px
162 5.728560 6 C pz 17 -4.738626 1 C pz
286 -4.416441 13 N s 102 -3.837730 4 C px
287 3.834333 13 N px 188 -3.581300 7 C s
431 3.488578 18 O s 132 3.395398 5 C py
Vector 115 Occ=0.000000D+00 E= 3.673741D-01
MO Center= 2.9D-02, -1.2D-02, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.907369 7 C s 16 16.472584 1 C py
101 12.271201 4 C s 14 10.564581 1 C s
15 8.868680 1 C px 72 8.495682 3 C s
74 8.452408 3 C py 43 -7.108131 2 C s
190 5.803057 7 C py 102 -5.671386 4 C px
Vector 116 Occ=0.000000D+00 E= 3.744219D-01
MO Center= -5.4D-01, -8.6D-03, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -7.321844 12 N s 44 -7.166550 2 C px
286 -6.911207 13 N s 188 -5.318622 7 C s
15 4.890366 1 C px 101 4.858287 4 C s
131 -4.669579 5 C px 72 4.188141 3 C s
547 -3.957578 23 H s 317 -3.700095 14 N py
Vector 117 Occ=0.000000D+00 E= 3.788017D-01
MO Center= -3.8D-01, -9.8D-02, 2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.368040 7 C s 16 -13.711429 1 C py
101 -11.278958 4 C s 14 -9.002622 1 C s
72 -8.122495 3 C s 74 -8.122328 3 C py
75 6.570496 3 C pz 102 5.369951 4 C px
43 4.634676 2 C s 190 -4.442824 7 C py
Vector 118 Occ=0.000000D+00 E= 3.796640D-01
MO Center= 1.1D+00, -2.4D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.716710 7 C s 14 -18.297484 1 C s
101 -17.709988 4 C s 16 -16.571680 1 C py
45 -13.768936 2 C py 72 -11.218286 3 C s
190 -9.907335 7 C py 315 9.280199 14 N s
17 7.458514 1 C pz 130 -7.309372 5 C s
Vector 119 Occ=0.000000D+00 E= 3.872217D-01
MO Center= -1.0D-01, 5.6D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.458894 7 C s 16 -9.207296 1 C py
74 -8.735849 3 C py 132 8.189302 5 C py
46 -7.611581 2 C pz 315 -7.061385 14 N s
101 -6.936182 4 C s 103 -6.006586 4 C py
287 5.980481 13 N px 44 -5.678870 2 C px
Vector 120 Occ=0.000000D+00 E= 3.956596D-01
MO Center= -4.1D-01, -1.8D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.055055 7 C s 103 -11.771789 4 C py
160 -11.331206 6 C px 132 10.991203 5 C py
161 -10.617899 6 C py 16 9.830280 1 C py
15 9.684184 1 C px 74 9.318729 3 C py
14 8.071060 1 C s 72 7.979504 3 C s
Vector 121 Occ=0.000000D+00 E= 4.005970D-01
MO Center= -3.4D-01, -3.4D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.100352 1 C px 188 10.306886 7 C s
16 -8.986696 1 C py 257 -8.863540 12 N s
160 7.997702 6 C px 72 -6.136678 3 C s
102 5.822665 4 C px 287 -5.349400 13 N px
101 -4.980546 4 C s 131 -4.914663 5 C px
Vector 122 Occ=0.000000D+00 E= 4.090085D-01
MO Center= 4.9D-01, 2.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.871223 14 N s 45 -9.381877 2 C py
188 8.916751 7 C s 259 7.949071 12 N py
161 -6.498915 6 C py 14 -5.561430 1 C s
74 5.337845 3 C py 373 -5.219217 16 O s
160 -4.799938 6 C px 75 -4.749957 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.128506D-01
MO Center= -5.2D-01, -1.6D-01, 9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -8.374352 14 N py 132 -5.812769 5 C py
45 5.789763 2 C py 161 5.633851 6 C py
287 -5.630010 13 N px 259 -5.574159 12 N py
46 5.495056 2 C pz 260 -5.414953 12 N pz
103 5.228390 4 C py 489 -4.889905 20 O s
Vector 124 Occ=0.000000D+00 E= 4.147812D-01
MO Center= 3.5D-01, -2.4D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.064968 7 C s 45 -12.846323 2 C py
14 -10.767089 1 C s 103 -10.071673 4 C py
101 -9.422887 4 C s 132 8.808997 5 C py
72 -7.478785 3 C s 75 -6.353571 3 C pz
161 -5.910093 6 C py 74 5.860064 3 C py
Vector 125 Occ=0.000000D+00 E= 4.182900D-01
MO Center= 4.5D-01, 1.3D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.210810 7 C s 15 -13.265342 1 C px
257 -9.872606 12 N s 16 -9.083788 1 C py
160 7.931007 6 C px 131 -6.836892 5 C px
14 -6.754641 1 C s 43 6.139783 2 C s
101 -6.018027 4 C s 316 -5.166888 14 N px
Vector 126 Occ=0.000000D+00 E= 4.223011D-01
MO Center= 1.0D-01, 3.7D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.740134 1 C py 188 -10.404239 7 C s
287 9.231360 13 N px 102 -8.438840 4 C px
14 7.539845 1 C s 72 6.449478 3 C s
431 6.319623 18 O s 131 6.182937 5 C px
101 5.647754 4 C s 74 5.524991 3 C py
Vector 127 Occ=0.000000D+00 E= 4.289048D-01
MO Center= -4.2D-01, 1.4D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.776457 12 N s 188 8.054142 7 C s
160 -7.739054 6 C px 259 -7.120739 12 N py
72 -6.584904 3 C s 286 6.495558 13 N s
104 6.295828 4 C pz 101 -6.075238 4 C s
15 5.547885 1 C px 132 5.315978 5 C py
Vector 128 Occ=0.000000D+00 E= 4.312023D-01
MO Center= -5.5D-01, -4.4D-01, -6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 7.959299 13 N px 15 -6.706552 1 C px
431 4.848142 18 O s 102 -4.413707 4 C px
73 4.272671 3 C px 45 4.263721 2 C py
315 4.197379 14 N s 317 4.142698 14 N py
188 -4.114778 7 C s 316 -3.933176 14 N px
Vector 129 Occ=0.000000D+00 E= 4.336504D-01
MO Center= -2.4D-01, -7.5D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.196752 7 C s 104 6.637443 4 C pz
45 5.847237 2 C py 289 -5.394771 13 N pz
16 -4.636429 1 C py 103 4.369442 4 C py
46 -4.299915 2 C pz 286 -3.884135 13 N s
132 -3.805733 5 C py 184 -3.494060 7 C s
Vector 130 Occ=0.000000D+00 E= 4.408924D-01
MO Center= 5.8D-01, 4.0D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -40.053603 7 C s 16 25.590197 1 C py
101 16.635339 4 C s 14 12.413305 1 C s
43 -12.064708 2 C s 74 9.974805 3 C py
45 8.566242 2 C py 72 8.069549 3 C s
162 7.931998 6 C pz 17 -6.877603 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.465713D-01
MO Center= 4.7D-02, 4.8D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.995658 1 C py 101 9.254410 4 C s
161 -7.785485 6 C py 131 -6.871282 5 C px
257 6.187579 12 N s 17 -6.118136 1 C pz
43 -5.931434 2 C s 188 -5.752982 7 C s
72 5.516223 3 C s 216 -5.374019 9 H s
Vector 132 Occ=0.000000D+00 E= 4.474676D-01
MO Center= 3.3D-01, -4.1D-01, -4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -12.775019 5 C px 160 11.440878 6 C px
44 11.328037 2 C px 287 -9.895905 13 N px
102 9.212806 4 C px 74 8.774457 3 C py
188 -8.132732 7 C s 161 7.379511 6 C py
257 7.343694 12 N s 73 -6.399767 3 C px
Vector 133 Occ=0.000000D+00 E= 4.522706D-01
MO Center= -4.5D-01, -5.7D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.628444 7 C s 16 8.228552 1 C py
74 7.559662 3 C py 160 6.758142 6 C px
286 -6.305331 13 N s 162 -5.763727 6 C pz
72 5.484746 3 C s 104 -5.064917 4 C pz
316 -4.983845 14 N px 17 4.937729 1 C pz
Vector 134 Occ=0.000000D+00 E= 4.539801D-01
MO Center= -1.2D-01, 9.8D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.502773 7 C s 14 13.960308 1 C s
16 13.789168 1 C py 101 13.449541 4 C s
45 11.311052 2 C py 44 11.044054 2 C px
73 -8.826392 3 C px 259 -8.318023 12 N py
46 7.997205 2 C pz 344 -7.767730 15 O s
Vector 135 Occ=0.000000D+00 E= 4.566745D-01
MO Center= 3.6D-01, 1.3D+00, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.417005 7 C s 15 -13.742459 1 C px
16 -11.639699 1 C py 317 10.375065 14 N py
101 -8.987696 4 C s 14 -8.275367 1 C s
460 -7.702972 19 O s 160 7.701124 6 C px
489 7.359188 20 O s 316 -7.128979 14 N px
Vector 136 Occ=0.000000D+00 E= 4.597201D-01
MO Center= 2.8D-02, -6.1D-01, 8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -11.168762 2 C px 15 10.475097 1 C px
160 -9.719446 6 C px 316 6.453579 14 N px
45 6.390555 2 C py 258 4.785971 12 N px
73 4.713049 3 C px 162 -4.167468 6 C pz
75 4.163828 3 C pz 288 3.825175 13 N py
Vector 137 Occ=0.000000D+00 E= 4.701844D-01
MO Center= 3.2D-02, 7.6D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 12.747277 2 C py 74 -11.856767 3 C py
16 -11.420163 1 C py 103 11.208615 4 C py
46 -10.775054 2 C pz 17 9.442867 1 C pz
161 9.328687 6 C py 132 -8.666595 5 C py
257 -7.580665 12 N s 227 -7.041939 10 H s
Vector 138 Occ=0.000000D+00 E= 4.712287D-01
MO Center= -1.1D-01, 2.6D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.679788 7 C s 45 13.005838 2 C py
101 10.067435 4 C s 16 9.500541 1 C py
14 8.348575 1 C s 131 -6.188688 5 C px
259 -5.917506 12 N py 190 5.531862 7 C py
160 5.333964 6 C px 317 -5.041018 14 N py
Vector 139 Occ=0.000000D+00 E= 4.771801D-01
MO Center= 9.1D-02, -4.3D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.111099 7 C s 16 9.645285 1 C py
316 7.095896 14 N px 14 7.033862 1 C s
257 6.926264 12 N s 402 -6.522910 17 O s
101 6.501479 4 C s 132 5.923671 5 C py
489 -5.894964 20 O s 44 5.875639 2 C px
Vector 140 Occ=0.000000D+00 E= 4.803730D-01
MO Center= 3.3D-01, -6.9D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -16.291088 4 C py 132 16.243988 5 C py
161 -14.022880 6 C py 317 11.028172 14 N py
74 10.804127 3 C py 45 -7.634731 2 C py
288 7.082743 13 N py 489 6.079235 20 O s
259 5.778458 12 N py 188 5.465742 7 C s
Vector 141 Occ=0.000000D+00 E= 4.884695D-01
MO Center= -3.9D-01, 2.5D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.412711 14 N py 161 -7.968165 6 C py
15 -7.796635 1 C px 45 7.704723 2 C py
257 -7.511542 12 N s 259 -7.281654 12 N py
373 5.451349 16 O s 132 5.023076 5 C py
39 -4.918382 2 C s 17 -4.858562 1 C pz
Vector 142 Occ=0.000000D+00 E= 4.923407D-01
MO Center= 1.6D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.595084 4 C py 288 -10.272182 13 N py
74 -9.224440 3 C py 132 -8.322676 5 C py
431 -7.960493 18 O s 97 6.710831 4 C s
131 -6.550050 5 C px 44 -6.412858 2 C px
161 6.129760 6 C py 317 -6.049617 14 N py
Vector 143 Occ=0.000000D+00 E= 4.971435D-01
MO Center= -9.5D-01, 9.1D-01, -4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.551376 7 C s 15 -11.256324 1 C px
160 8.198465 6 C px 402 6.391173 17 O s
286 -6.203551 13 N s 259 -6.075248 12 N py
191 5.893922 7 C pz 10 -5.709311 1 C s
102 4.986170 4 C px 373 4.836623 16 O s
Vector 144 Occ=0.000000D+00 E= 5.020886D-01
MO Center= -4.5D-02, -6.7D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.293362 2 C px 287 -12.585932 13 N px
74 11.363499 3 C py 102 10.518769 4 C px
15 -9.798330 1 C px 73 -8.836093 3 C px
402 7.147086 17 O s 315 6.922767 14 N s
160 6.904399 6 C px 431 -6.423721 18 O s
center of mass
--------------
x = 0.05508736 y = -0.02654869 z = 0.03493087
moments of inertia (a.u.)
------------------
3794.284265406711 -137.108363946039 -657.858280677417
-137.108363946039 3575.216997816080 205.418693647102
-657.858280677417 205.418693647102 6605.110240839450
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.388987 -3.106070 -3.106070 5.823154
1 0 1 0 0.839139 -0.931500 -0.931500 2.702138
1 0 0 1 -0.221593 -1.262466 -1.262466 2.303339
2 2 0 0 -104.301066 -863.997683 -863.997683 1623.694300
2 1 1 0 0.080367 -38.198879 -38.198879 76.478125
2 1 0 1 -4.829078 -171.640338 -171.640338 338.451599
2 0 2 0 -102.357390 -935.445881 -935.445881 1768.534371
2 0 1 1 0.093755 53.683310 53.683310 -107.272865
2 0 0 2 -75.142674 -138.896369 -138.896369 202.650065
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.390504 2.590704 -0.080798 -0.000005 -0.000017 0.000412
2 C -1.876275 1.314419 -0.361616 0.000076 0.000113 -0.000199
3 C -2.138375 -1.491498 -0.698043 -0.000103 -0.000074 -0.000279
4 C 0.110149 -2.766655 0.374765 0.000046 -0.000079 -0.000033
5 C 2.324507 -1.558654 0.769235 -0.000021 0.000052 0.000115
6 C 2.545510 1.070487 0.436901 -0.000101 -0.000071 -0.000132
7 C 0.614235 5.380266 -0.528488 -0.000221 -0.000038 -0.000156
8 H 2.322007 5.763188 -1.606203 -0.000019 0.000000 -0.000086
9 H 0.809087 6.407108 1.247375 0.000298 -0.000023 -0.000020
10 H -1.035780 6.103287 -1.504176 -0.000077 0.000012 0.000170
11 H 3.944709 -2.606862 1.429122 -0.000010 0.000020 0.000090
12 N -4.210255 2.595126 -0.622254 -0.000022 -0.000186 -0.000012
13 N -0.090383 -5.388687 0.977861 0.000054 -0.000112 0.000121
14 N 5.001691 2.080906 0.847839 -0.000063 0.000147 -0.000008
15 O -5.971259 1.406037 -1.616157 0.000118 0.000005 0.000063
16 O -4.493623 4.759012 0.176442 0.000046 0.000053 0.000032
17 O 1.792802 -6.529646 1.711455 -0.000110 0.000199 -0.000022
18 O -2.171558 -6.385880 0.755042 0.000028 0.000066 -0.000111
19 O 5.276693 4.370541 1.165918 0.000004 -0.000055 -0.000051
20 O 6.800097 0.602377 0.911966 0.000066 -0.000058 0.000024
21 O -2.371083 -2.164707 -3.310821 -0.000148 0.000146 -0.000055
22 H -4.007182 -1.532663 -3.791294 0.000189 -0.000129 0.000089
23 H -3.835141 -2.139622 0.281891 -0.000025 0.000027 0.000049
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1054.84 |
----------------------------------------
| WALL | 0.29 | 1061.15 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -960.26137039 -2.0D-05 0.00024 0.00006 0.00466 0.01574 136607.5
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 1.38459 -0.00008
2 Stretch 1 6 1.42221 -0.00012
3 Stretch 1 7 1.49974 -0.00004
4 Stretch 2 3 1.50188 0.00000
5 Stretch 2 12 1.41555 -0.00019
6 Stretch 3 4 1.48102 -0.00002
7 Stretch 3 21 1.43308 -0.00004
8 Stretch 3 23 1.09213 0.00003
9 Stretch 4 5 1.35104 -0.00002
10 Stretch 4 13 1.42770 -0.00015
11 Stretch 5 6 1.40722 -0.00007
12 Stretch 5 11 1.07922 0.00001
13 Stretch 6 14 1.42216 0.00001
14 Stretch 7 8 1.08766 0.00003
15 Stretch 7 9 1.09042 0.00000
16 Stretch 7 10 1.08414 -0.00001
17 Stretch 12 15 1.24136 -0.00012
18 Stretch 12 16 1.22977 0.00005
19 Stretch 13 17 1.22814 -0.00019
20 Stretch 13 18 1.22688 -0.00004
21 Stretch 14 19 1.23188 -0.00006
22 Stretch 14 20 1.23247 0.00009
23 Stretch 21 22 0.96234 -0.00024
24 Bend 1 2 3 125.09778 0.00001
25 Bend 1 2 12 122.19612 0.00003
26 Bend 1 6 5 121.10928 0.00002
27 Bend 1 6 14 123.34028 -0.00004
28 Bend 1 7 8 109.37765 -0.00001
29 Bend 1 7 9 111.21189 0.00000
30 Bend 1 7 10 111.03982 0.00001
31 Bend 2 1 6 116.06728 0.00003
32 Bend 2 1 7 122.11060 -0.00002
33 Bend 2 3 4 109.31837 -0.00008
34 Bend 2 3 21 111.59631 0.00003
35 Bend 2 3 23 109.27584 0.00000
36 Bend 2 12 15 116.97432 -0.00003
37 Bend 2 12 16 121.24530 -0.00002
38 Bend 3 2 12 112.40853 -0.00004
39 Bend 3 4 5 122.71546 0.00000
40 Bend 3 4 13 117.95459 0.00000
41 Bend 3 21 22 104.22990 -0.00001
42 Bend 4 3 21 109.00191 0.00004
43 Bend 4 3 23 109.59890 0.00000
44 Bend 4 5 6 121.37020 -0.00001
45 Bend 4 5 11 119.72546 0.00001
46 Bend 4 13 17 119.21743 -0.00006
47 Bend 4 13 18 117.59632 -0.00002
48 Bend 5 4 13 119.32513 0.00000
49 Bend 5 6 14 115.37598 0.00001
50 Bend 6 1 7 121.59311 0.00000
51 Bend 6 5 11 118.85304 0.00000
52 Bend 6 14 19 119.91028 0.00000
53 Bend 6 14 20 118.11484 0.00000
54 Bend 8 7 9 106.28875 -0.00004
55 Bend 8 7 10 110.71489 0.00002
56 Bend 9 7 10 108.10313 0.00002
57 Bend 15 12 16 121.74011 0.00005
58 Bend 17 13 18 123.18209 0.00008
59 Bend 19 14 20 121.96511 0.00000
60 Bend 21 3 23 108.02212 0.00000
61 Torsion 1 2 3 4 24.03948 0.00005
62 Torsion 1 2 3 21 -96.61398 0.00003
63 Torsion 1 2 3 23 143.98348 0.00000
64 Torsion 1 2 12 15 158.44092 0.00001
65 Torsion 1 2 12 16 -23.82852 0.00000
66 Torsion 1 6 5 4 6.35145 0.00008
67 Torsion 1 6 5 11 -171.03567 0.00006
68 Torsion 1 6 14 19 11.60037 -0.00004
69 Torsion 1 6 14 20 -169.51439 -0.00003
70 Torsion 2 1 6 5 -3.21022 -0.00006
71 Torsion 2 1 6 14 -178.18511 -0.00002
72 Torsion 2 1 7 8 -136.33922 0.00008
73 Torsion 2 1 7 9 106.56786 0.00014
74 Torsion 2 1 7 10 -13.85724 0.00011
75 Torsion 2 3 4 5 -20.23502 -0.00002
76 Torsion 2 3 4 13 160.57023 -0.00003
77 Torsion 2 3 21 22 -69.22504 -0.00004
78 Torsion 3 2 1 6 -13.37991 -0.00002
79 Torsion 3 2 1 7 161.20132 -0.00005
80 Torsion 3 2 12 15 -15.59009 0.00002
81 Torsion 3 2 12 16 162.14047 0.00000
82 Torsion 3 4 5 6 7.04889 -0.00002
83 Torsion 3 4 5 11 -175.58642 0.00000
84 Torsion 3 4 13 17 175.20607 0.00003
85 Torsion 3 4 13 18 -5.51153 0.00006
86 Torsion 4 3 2 12 -162.13498 0.00004
87 Torsion 4 3 21 22 169.93665 0.00000
88 Torsion 4 5 6 14 -178.29408 0.00004
89 Torsion 5 4 3 21 101.98839 0.00000
90 Torsion 5 4 3 23 -139.98032 0.00002
91 Torsion 5 4 13 17 -4.01684 0.00002
92 Torsion 5 4 13 18 175.26557 0.00005
93 Torsion 5 6 1 7 -177.82186 -0.00003
94 Torsion 5 6 14 19 -163.63838 -0.00001
95 Torsion 5 6 14 20 15.24685 0.00000
96 Torsion 6 1 2 12 173.36811 -0.00001
97 Torsion 6 1 7 8 37.94531 0.00005
98 Torsion 6 1 7 9 -79.14761 0.00011
99 Torsion 6 1 7 10 160.42729 0.00008
100 Torsion 6 5 4 13 -173.76696 -0.00001
101 Torsion 7 1 2 12 -12.05066 -0.00004
102 Torsion 7 1 6 14 7.20325 0.00001
103 Torsion 11 5 4 13 3.59773 0.00000
104 Torsion 11 5 6 14 4.31880 0.00003
105 Torsion 12 2 3 21 77.21156 0.00002
106 Torsion 12 2 3 23 -42.19098 -0.00001
107 Torsion 13 4 3 21 -77.20635 -0.00001
108 Torsion 13 4 3 23 40.82493 0.00002
109 Torsion 22 21 3 23 50.91715 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.03904E-07
Largest S eigenvalue : 5.83905E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.04D-07 9.32D-07 1.04D-06 1.19D-06 3.00D-06 5.84D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 135435.7
Time prior to 1st pass: 135435.7
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685008
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2613234259 -2.23D+03 5.35D-05 3.52D-04135780.3
d= 0,ls=0.0,diis 2 -960.2613746625 -5.12D-05 9.36D-06 7.54D-06136141.4
d= 0,ls=0.0,diis 3 -960.2613741453 5.17D-07 5.86D-06 1.87D-05136502.3
Total DFT energy = -960.261374145321
One electron energy = -3859.746415465999
Coulomb energy = 1746.985422923789
Exchange-Corr. energy = -120.217668704709
Nuclear repulsion energy = 1272.717287101598
Numeric. integr. density = 125.999944201803
Total iterative time = 1066.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011692D+01
MO Center= 3.3D-01, 2.8D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454895 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142466D+00
MO Center= -5.6D-01, -2.2D+00, 3.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.351799 13 N s 423 -0.237752 18 O s
394 -0.231751 17 O s 249 -0.177451 12 N s
Vector 19 Occ=2.000000D+00 E=-1.142101D+00
MO Center= -2.0D+00, 5.7D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.349331 12 N s 365 0.239810 16 O s
336 0.230072 15 O s 278 -0.176076 13 N s
Vector 20 Occ=2.000000D+00 E=-1.139030D+00
MO Center= 2.9D+00, 1.2D+00, 5.0D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391368 14 N s 452 0.263544 19 O s
481 0.261276 20 O s 456 0.151174 19 O s
Vector 21 Occ=2.000000D+00 E=-9.630574D-01
MO Center= -1.7D+00, -2.0D-02, -2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.281558 16 O s 336 0.273431 15 O s
369 -0.200370 16 O s 340 0.194799 15 O s
394 -0.185746 17 O s 423 0.173521 18 O s
510 0.171375 21 O s
Vector 22 Occ=2.000000D+00 E=-9.607914D-01
MO Center= -7.6D-01, -1.9D+00, 3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.302612 17 O s 423 -0.301783 18 O s
398 0.217327 17 O s 427 -0.213893 18 O s
336 0.187949 15 O s 365 -0.186469 16 O s
279 0.174387 13 N px
Vector 23 Occ=2.000000D+00 E=-9.562989D-01
MO Center= 3.0D+00, 1.2D+00, 5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356196 19 O s 481 -0.354933 20 O s
456 0.255932 19 O s 485 -0.251191 20 O s
309 0.193928 14 N py
Vector 24 Occ=2.000000D+00 E=-9.423413D-01
MO Center= -1.5D+00, -7.8D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.462762 21 O s 514 0.306429 21 O s
64 0.157304 3 C s 506 -0.156933 21 O s
Vector 25 Occ=2.000000D+00 E=-8.113150D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.239390 6 C s 6 -0.215218 1 C s
35 -0.193616 2 C s 122 -0.186254 5 C s
93 -0.177902 4 C s
Vector 26 Occ=2.000000D+00 E=-7.505974D-01
MO Center= -3.2D-01, -3.9D-01, 8.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.264452 4 C s 35 -0.206263 2 C s
6 -0.169441 1 C s 122 0.165885 5 C s
Vector 27 Occ=2.000000D+00 E=-7.377959D-01
MO Center= 4.5D-01, 2.7D-01, 9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251566 6 C s 35 -0.182800 2 C s
93 -0.151044 4 C s
Vector 28 Occ=2.000000D+00 E=-6.696119D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295059 7 C s 6 -0.220928 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325270D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207364 13 N s 307 0.171317 14 N s
122 -0.167893 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098284D-01
MO Center= -2.6D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318821 3 C s 122 -0.265353 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746757D-01
MO Center= 1.2D-01, 9.2D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279757 7 C s 6 0.218567 1 C s
278 0.150779 13 N s
Vector 32 Occ=2.000000D+00 E=-4.989702D-01
MO Center= -3.7D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.221917 12 N s 340 0.200738 15 O s
336 0.187037 15 O s 307 0.186170 14 N s
369 0.168157 16 O s 365 0.164383 16 O s
485 -0.157694 20 O s 35 0.157324 2 C s
481 -0.155108 20 O s 151 -0.154417 6 C s
Vector 33 Occ=2.000000D+00 E=-4.902953D-01
MO Center= 1.5D-01, -1.3D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.180257 13 N s 456 0.167912 19 O s
93 -0.163439 4 C s 307 -0.161573 14 N s
452 0.157679 19 O s
Vector 34 Occ=2.000000D+00 E=-4.674959D-01
MO Center= 2.1D-01, -1.6D+00, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.188807 17 O s 427 -0.188123 18 O s
188 -0.183129 7 C s 394 -0.179541 17 O s
423 -0.176420 18 O s 278 0.173444 13 N s
280 -0.168813 13 N py
Vector 35 Occ=2.000000D+00 E=-4.523871D-01
MO Center= -4.9D-01, 1.8D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.194519 7 C s
Vector 36 Occ=2.000000D+00 E=-4.404601D-01
MO Center= 1.2D+00, 2.6D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.376536 7 C s 16 0.241139 1 C py
310 0.230553 14 N pz 14 0.153988 1 C s
101 0.151777 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348701D-01
MO Center= -8.3D-01, -8.2D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.225196 13 N pz 252 -0.198637 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.281139D-01
MO Center= 4.7D-01, 7.4D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.198550 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.246594D-01
MO Center= 3.8D-01, -2.3D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.151625 14 N px
Vector 40 Occ=2.000000D+00 E=-4.225927D-01
MO Center= -2.8D-01, 7.0D-02, -2.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.252974 7 C s 340 -0.176778 15 O s
250 -0.169158 12 N px
Vector 41 Occ=2.000000D+00 E=-4.136743D-01
MO Center= 3.4D-02, -5.9D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.174169 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089076D-01
MO Center= -1.3D+00, -5.3D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.180465 3 C s 251 0.165439 12 N py
Vector 43 Occ=2.000000D+00 E=-4.063170D-01
MO Center= 8.5D-01, -6.3D-01, 3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.146622 14 N py 427 0.143844 18 O s
456 0.141493 19 O s
Vector 44 Occ=2.000000D+00 E=-3.837304D-01
MO Center= 6.5D-01, 5.2D-01, 9.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.143201 1 C s 182 -0.142651 7 C py
124 -0.132778 5 C py 188 0.131246 7 C s
Vector 45 Occ=2.000000D+00 E=-3.752731D-01
MO Center= -4.7D-01, 3.0D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.147889 3 C py
Vector 46 Occ=2.000000D+00 E=-3.319111D-01
MO Center= 3.7D-01, 2.5D+00, -3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241414 7 C pz 215 0.210658 9 H s
179 0.165678 7 C pz 187 0.157325 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.204002D-01
MO Center= -3.6D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.157125 21 O pz 181 -0.151141 7 C px
123 -0.150935 5 C px
Vector 48 Occ=2.000000D+00 E=-3.051789D-01
MO Center= 5.7D-02, 1.1D+00, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.206640 1 C py 182 0.169165 7 C py
188 -0.158777 7 C s
Vector 49 Occ=2.000000D+00 E=-2.939600D-01
MO Center= 1.4D-01, 1.4D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.178998 7 C px 225 -0.174393 10 H s
Vector 50 Occ=2.000000D+00 E=-2.664543D-01
MO Center= -5.3D-01, -4.2D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175761 21 O s 511 -0.167375 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490551D-01
MO Center= 3.8D-01, -5.9D-03, -5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.184180 5 C pz 154 -0.180161 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206852D-01
MO Center= -5.2D-01, 5.3D-01, -5.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.189922 16 O px 370 -0.175897 16 O px
337 -0.165606 15 O px 257 0.161588 12 N s
453 0.158960 19 O px
Vector 53 Occ=2.000000D+00 E=-2.118917D-01
MO Center= -1.1D+00, -9.2D-01, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.206286 17 O py 400 -0.186235 17 O py
368 -0.176125 16 O pz 339 0.174450 15 O pz
425 -0.167222 18 O py 343 0.162722 15 O pz
372 -0.160224 16 O pz 429 -0.153688 18 O py
Vector 54 Occ=2.000000D+00 E=-2.101976D-01
MO Center= -1.0D+00, -1.3D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.223066 12 N s 188 0.201779 7 C s
368 -0.174245 16 O pz 44 0.167589 2 C px
339 0.163541 15 O pz 372 -0.163362 16 O pz
45 -0.163326 2 C py 343 0.151582 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.079045D-01
MO Center= -4.8D-01, -2.4D+00, 3.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.265768 17 O pz 401 0.241679 17 O pz
426 -0.234504 18 O pz 430 -0.212822 18 O pz
44 -0.188226 2 C px 393 0.179055 17 O pz
422 -0.157188 18 O pz 257 -0.155442 12 N s
Vector 56 Occ=2.000000D+00 E=-2.065397D-01
MO Center= 2.3D+00, 8.2D-01, 4.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.266410 14 N s 484 -0.265626 20 O pz
488 -0.243041 20 O pz 455 0.207119 19 O pz
459 0.192096 19 O pz 188 0.189654 7 C s
480 -0.178935 20 O pz 160 0.172822 6 C px
Vector 57 Occ=2.000000D+00 E=-2.030543D-01
MO Center= 1.6D+00, 9.0D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.207676 19 O pz 459 0.190485 19 O pz
482 0.175198 20 O px 484 -0.171245 20 O pz
188 0.163927 7 C s 486 0.157585 20 O px
488 -0.156429 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.929323D-01
MO Center= -1.1D+00, -6.7D-01, -2.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.214352 16 O px 370 0.203479 16 O px
425 -0.184876 18 O py 429 -0.174514 18 O py
Vector 59 Occ=2.000000D+00 E=-1.906555D-01
MO Center= -1.4D+00, 3.9D-01, -4.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.211287 15 O py 366 0.208872 16 O px
370 0.204571 16 O px 342 0.192332 15 O py
512 0.175253 21 O py 516 0.165317 21 O py
Vector 60 Occ=2.000000D+00 E=-1.832211D-01
MO Center= -1.8D-01, -1.7D+00, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.196981 13 N px 396 0.194169 17 O py
400 0.193395 17 O py 429 -0.182186 18 O py
425 -0.178820 18 O py 395 0.167420 17 O px
431 -0.165661 18 O s 132 -0.162506 5 C py
402 0.153736 17 O s
Vector 61 Occ=2.000000D+00 E=-1.813592D-01
MO Center= 2.1D+00, 9.3D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.279199 19 O px 457 -0.272474 19 O px
483 0.244919 20 O py 487 0.217303 20 O py
449 -0.189362 19 O px 460 0.183157 19 O s
317 -0.178407 14 N py 479 0.168164 20 O py
Vector 62 Occ=2.000000D+00 E=-1.742097D-01
MO Center= -3.3D-01, -1.1D-01, -2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.176134 2 C pz 516 -0.175902 21 O py
512 -0.172746 21 O py 9 -0.170713 1 C pz
96 0.159864 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.100574D-01
MO Center= 1.8D-01, 7.3D-02, 7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219274 6 C pz 158 -0.215113 6 C pz
38 0.195481 2 C pz 42 0.187057 2 C pz
96 0.168083 4 C pz 100 0.162378 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.811263D-02
MO Center= -7.8D-01, 3.8D-02, 4.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.216862 1 C pz 256 0.216466 12 N pz
252 0.192745 12 N pz 9 -0.190235 1 C pz
227 0.178775 10 H s 129 0.171109 5 C pz
285 -0.168585 13 N pz 372 -0.163970 16 O pz
343 -0.158980 15 O pz 281 -0.151823 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.127324D-02
MO Center= 1.3D+00, -7.1D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.842635 7 C s 16 0.539476 1 C py
101 0.333286 4 C s 74 0.332370 3 C py
314 -0.281887 14 N pz 547 0.281394 23 H s
14 0.278972 1 C s 310 -0.246533 14 N pz
43 -0.229209 2 C s 45 0.218357 2 C py
Vector 66 Occ=0.000000D+00 E= 8.346310D-02
MO Center= -6.6D-02, -6.0D-02, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.713231 3 C pz 537 0.677707 22 H s
227 0.671187 10 H s 104 -0.568013 4 C pz
44 0.553282 2 C px 189 0.371692 7 C px
547 -0.362317 23 H s 188 -0.358928 7 C s
257 0.357667 12 N s 289 0.290416 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.805620D-02
MO Center= 1.4D-01, 3.1D+00, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.489244 7 C s 101 3.725532 4 C s
14 3.382706 1 C s 16 3.372703 1 C py
45 3.313632 2 C py 43 -2.923199 2 C s
74 2.776744 3 C py 44 2.618619 2 C px
207 1.871906 8 H s 217 1.856432 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119076D-01
MO Center= -1.5D+00, 1.3D-01, -3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.915857 7 C s 101 -5.934525 4 C s
14 -5.661007 1 C s 72 -4.875991 3 C s
16 -4.142985 1 C py 547 3.964158 23 H s
73 3.681348 3 C px 102 2.918080 4 C px
45 -2.702192 2 C py 190 -2.665619 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192650D-01
MO Center= 1.5D-02, 1.1D+00, 8.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.049252 7 C s 217 -3.490898 9 H s
227 3.007216 10 H s 237 -2.980350 11 H s
191 2.130710 7 C pz 131 2.041071 5 C px
75 2.009040 3 C pz 101 -1.999711 4 C s
16 -1.765171 1 C py 74 -1.761524 3 C py
Vector 70 Occ=0.000000D+00 E= 1.251293D-01
MO Center= 1.6D+00, 3.8D-01, 4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.470985 11 H s 188 4.167226 7 C s
131 -3.763960 5 C px 132 2.928810 5 C py
207 2.877566 8 H s 217 -2.855492 9 H s
286 -2.309271 13 N s 103 -2.291229 4 C py
547 -2.282752 23 H s 133 -1.754810 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.371125D-01
MO Center= -1.5D+00, 7.2D-01, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.675802 10 H s 547 -3.812101 23 H s
75 3.555917 3 C pz 16 -2.901489 1 C py
217 2.771550 9 H s 74 -2.487516 3 C py
537 2.370797 22 H s 188 2.305803 7 C s
104 -2.012358 4 C pz 189 -1.830956 7 C px
Vector 72 Occ=0.000000D+00 E= 1.406381D-01
MO Center= 1.9D-01, 1.5D+00, -7.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.089723 10 H s 207 4.396095 8 H s
237 -4.272170 11 H s 547 4.038925 23 H s
189 -3.125915 7 C px 73 3.083454 3 C px
131 2.950750 5 C px 188 2.475902 7 C s
132 -2.440030 5 C py 16 -2.252582 1 C py
Vector 73 Occ=0.000000D+00 E= 1.458485D-01
MO Center= -2.8D-01, 5.8D-01, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.513043 9 H s 227 2.603150 10 H s
191 2.335642 7 C pz 188 2.115191 7 C s
207 2.030780 8 H s 44 -1.698725 2 C px
17 -1.644204 1 C pz 75 -1.575012 3 C pz
257 -1.549963 12 N s 537 -1.302784 22 H s
Vector 74 Occ=0.000000D+00 E= 1.519996D-01
MO Center= 4.7D-02, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.812119 7 C s 257 7.548712 12 N s
44 7.321936 2 C px 16 5.809701 1 C py
315 5.501625 14 N s 43 -5.293399 2 C s
14 4.450883 1 C s 190 4.237557 7 C py
101 4.091956 4 C s 45 3.508787 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668581D-01
MO Center= 2.7D-01, -1.7D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.307942 13 N s 103 9.242972 4 C py
161 3.877919 6 C py 45 3.679674 2 C py
237 2.633165 11 H s 160 2.389315 6 C px
132 -2.266914 5 C py 72 -2.261180 3 C s
131 -2.196875 5 C px 97 -2.147818 4 C s
Vector 76 Occ=0.000000D+00 E= 1.781012D-01
MO Center= 8.8D-01, 2.8D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.417416 7 C s 16 -8.620335 1 C py
101 -7.908614 4 C s 14 -7.308943 1 C s
44 -5.682171 2 C px 315 5.265578 14 N s
72 -4.872315 3 C s 190 -4.570286 7 C py
160 -4.518988 6 C px 74 -4.027741 3 C py
Vector 77 Occ=0.000000D+00 E= 1.814298D-01
MO Center= -6.0D-02, 1.9D-01, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.799157 7 C s 16 -11.346216 1 C py
160 10.651163 6 C px 257 9.354652 12 N s
45 -9.177973 2 C py 14 -8.975242 1 C s
101 -8.666177 4 C s 15 -8.011785 1 C px
44 7.768899 2 C px 102 6.626985 4 C px
Vector 78 Occ=0.000000D+00 E= 1.869104D-01
MO Center= -6.1D-02, 9.0D-01, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.755493 7 C s 16 -8.060104 1 C py
44 -7.220572 2 C px 101 -7.132137 4 C s
14 -6.776233 1 C s 45 -4.436292 2 C py
160 -4.266732 6 C px 190 -4.223795 7 C py
315 3.946427 14 N s 72 -3.554623 3 C s
Vector 79 Occ=0.000000D+00 E= 1.939426D-01
MO Center= 1.8D-01, 4.0D-01, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.487697 7 C s 14 11.703638 1 C s
101 10.982004 4 C s 16 10.040346 1 C py
45 7.570162 2 C py 190 7.512983 7 C py
286 -7.033379 13 N s 17 -6.550329 1 C pz
72 6.536718 3 C s 46 6.456779 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.980172D-01
MO Center= 7.5D-02, 9.2D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.595087 4 C py 460 -3.060256 19 O s
315 3.045586 14 N s 191 2.799076 7 C pz
547 -2.764660 23 H s 237 -2.496891 11 H s
16 -2.347390 1 C py 227 2.235449 10 H s
373 -2.192830 16 O s 286 -2.002806 13 N s
Vector 81 Occ=0.000000D+00 E= 2.084538D-01
MO Center= -7.5D-01, 9.9D-01, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.429379 3 C px 14 5.906602 1 C s
188 -5.813187 7 C s 101 5.778209 4 C s
72 5.594785 3 C s 207 -4.890780 8 H s
547 -4.267636 23 H s 46 -3.841091 2 C pz
130 3.783645 5 C s 190 3.772248 7 C py
Vector 82 Occ=0.000000D+00 E= 2.156046D-01
MO Center= -1.3D+00, -2.9D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -7.794728 3 C px 547 -7.637761 23 H s
286 3.956380 13 N s 207 3.864028 8 H s
189 -3.552860 7 C px 15 3.320554 1 C px
257 3.262410 12 N s 74 -2.500299 3 C py
72 2.428526 3 C s 160 -2.427347 6 C px
Vector 83 Occ=0.000000D+00 E= 2.174248D-01
MO Center= 1.0D-01, 1.4D+00, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.681350 7 C s 101 -10.427708 4 C s
74 -10.396086 3 C py 16 -10.035748 1 C py
14 -9.148441 1 C s 43 6.239643 2 C s
72 -6.068287 3 C s 44 -5.985420 2 C px
217 -5.132363 9 H s 286 4.551184 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206153D-01
MO Center= -4.4D-01, 1.4D-02, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.339857 7 C s 102 -8.874540 4 C px
257 -8.349645 12 N s 160 -8.347896 6 C px
14 7.803570 1 C s 315 7.702420 14 N s
101 7.539831 4 C s 45 7.248321 2 C py
72 6.688767 3 C s 16 5.691749 1 C py
Vector 85 Occ=0.000000D+00 E= 2.233778D-01
MO Center= 5.0D-01, 9.7D-01, -7.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.660726 7 C s 44 -9.005361 2 C px
257 -8.459455 12 N s 315 5.613585 14 N s
344 5.454330 15 O s 227 -4.426273 10 H s
489 -4.214711 20 O s 160 -4.140935 6 C px
15 3.391488 1 C px 46 -3.362908 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.307217D-01
MO Center= 1.5D+00, -7.8D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.250872 11 H s 131 7.188226 5 C px
132 -5.369875 5 C py 103 5.216092 4 C py
73 4.783748 3 C px 133 4.627691 5 C pz
286 3.541500 13 N s 162 -2.763814 6 C pz
130 2.133777 5 C s 74 -2.090168 3 C py
Vector 87 Occ=0.000000D+00 E= 2.361418D-01
MO Center= 3.5D-01, 1.1D+00, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.065859 7 C s 101 11.903791 4 C s
14 11.892152 1 C s 16 11.645442 1 C py
74 8.719194 3 C py 227 -8.697218 10 H s
190 8.440726 7 C py 72 8.228146 3 C s
15 7.761372 1 C px 45 6.306405 2 C py
Vector 88 Occ=0.000000D+00 E= 2.403159D-01
MO Center= 6.3D-01, 1.5D-01, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.010922 7 C s 237 6.013798 11 H s
131 -5.459965 5 C px 14 -5.151215 1 C s
489 4.531880 20 O s 286 -4.323862 13 N s
373 -3.936049 16 O s 315 -3.626166 14 N s
191 3.566471 7 C pz 101 -3.449583 4 C s
Vector 89 Occ=0.000000D+00 E= 2.445401D-01
MO Center= -5.0D-01, -7.6D-01, 1.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.065138 7 C s 257 -7.466904 12 N s
344 7.217963 15 O s 45 -5.871643 2 C py
431 4.958773 18 O s 44 -4.869453 2 C px
101 -4.835189 4 C s 14 -4.712644 1 C s
16 -4.195931 1 C py 259 4.116958 12 N py
Vector 90 Occ=0.000000D+00 E= 2.474424D-01
MO Center= -5.3D-01, -2.4D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.498460 7 C s 75 12.154402 3 C pz
16 -11.109321 1 C py 74 -9.044500 3 C py
101 -6.579062 4 C s 315 -5.940443 14 N s
46 -5.880413 2 C pz 547 -5.751034 23 H s
286 -5.632879 13 N s 104 -5.416078 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.512421D-01
MO Center= 2.3D-01, -1.3D-01, 5.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.594369 7 C s 45 17.078350 2 C py
286 14.566902 13 N s 103 12.025972 4 C py
101 11.091177 4 C s 14 10.580131 1 C s
257 -9.254273 12 N s 315 -9.096013 14 N s
190 8.277899 7 C py 16 6.311712 1 C py
Vector 92 Occ=0.000000D+00 E= 2.575726D-01
MO Center= -4.3D-02, 1.0D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.780696 7 C s 207 7.561484 8 H s
257 -6.681000 12 N s 16 -6.675961 1 C py
46 -5.554115 2 C pz 189 -5.450461 7 C px
44 -4.500388 2 C px 75 4.318619 3 C pz
132 -4.279188 5 C py 101 -4.228145 4 C s
Vector 93 Occ=0.000000D+00 E= 2.603360D-01
MO Center= 3.3D-01, 9.1D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.668300 7 C s 16 17.049476 1 C py
101 9.123935 4 C s 74 8.973687 3 C py
14 8.028837 1 C s 227 7.210780 10 H s
43 -7.176175 2 C s 161 -7.012911 6 C py
132 6.993191 5 C py 315 5.885767 14 N s
Vector 94 Occ=0.000000D+00 E= 2.677639D-01
MO Center= 1.3D-01, 2.8D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.524945 14 N s 373 7.381865 16 O s
259 -6.717605 12 N py 286 5.187532 13 N s
344 -4.839991 15 O s 74 -4.741583 3 C py
103 4.718551 4 C py 16 -4.449622 1 C py
45 4.042157 2 C py 162 -3.921772 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.748298D-01
MO Center= 5.0D-01, 9.5D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.082839 7 C s 315 -9.954109 14 N s
74 -7.250393 3 C py 16 -6.399515 1 C py
160 5.687481 6 C px 73 5.683126 3 C px
43 5.420209 2 C s 287 4.970486 13 N px
101 -4.915560 4 C s 431 4.661656 18 O s
Vector 96 Occ=0.000000D+00 E= 2.785609D-01
MO Center= 4.5D-01, 5.1D-01, 6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.349860 7 C s 45 7.158375 2 C py
131 -6.130898 5 C px 402 6.070856 17 O s
489 5.939881 20 O s 287 -5.937257 13 N px
317 5.913615 14 N py 16 5.824164 1 C py
460 -5.405446 19 O s 44 5.373074 2 C px
Vector 97 Occ=0.000000D+00 E= 2.807883D-01
MO Center= 1.4D-01, 1.2D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.679629 7 C s 315 14.436117 14 N s
257 11.956147 12 N s 160 -10.743846 6 C px
45 7.671347 2 C py 16 7.271809 1 C py
14 7.019106 1 C s 43 -6.732944 2 C s
287 6.634719 13 N px 489 -6.270176 20 O s
Vector 98 Occ=0.000000D+00 E= 2.894983D-01
MO Center= 4.2D-01, 6.5D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.742865 1 C py 161 -11.563819 6 C py
315 10.816837 14 N s 460 -8.399927 19 O s
188 -8.335259 7 C s 317 7.882863 14 N py
257 7.803257 12 N s 43 -7.621831 2 C s
74 6.879752 3 C py 132 6.384412 5 C py
Vector 99 Occ=0.000000D+00 E= 2.926329D-01
MO Center= -1.1D-01, 4.1D-01, 3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.652554 7 C s 257 9.420138 12 N s
15 8.703074 1 C px 102 -7.311433 4 C px
161 6.416020 6 C py 14 6.174795 1 C s
344 -5.902744 15 O s 160 -5.868789 6 C px
131 5.079496 5 C px 103 4.881939 4 C py
Vector 100 Occ=0.000000D+00 E= 2.996393D-01
MO Center= 9.5D-02, 9.8D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.711970 7 C s 16 15.021103 1 C py
315 10.868350 14 N s 14 9.778015 1 C s
17 9.690733 1 C pz 101 9.655307 4 C s
74 8.747875 3 C py 44 8.002558 2 C px
43 -7.815992 2 C s 162 -7.636414 6 C pz
Vector 101 Occ=0.000000D+00 E= 2.999507D-01
MO Center= 1.9D-01, 2.8D-01, 3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.370171 7 C s 16 -11.885634 1 C py
257 -9.230115 12 N s 74 -8.492817 3 C py
161 7.286150 6 C py 43 6.952188 2 C s
315 -6.868392 14 N s 44 -6.397203 2 C px
101 -4.639310 4 C s 159 4.489996 6 C s
Vector 102 Occ=0.000000D+00 E= 3.028939D-01
MO Center= -5.4D-02, -2.7D-01, -7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.024876 7 C s 286 -18.243695 13 N s
103 -14.383736 4 C py 14 10.426937 1 C s
17 -9.443960 1 C pz 44 9.197582 2 C px
16 8.617581 1 C py 257 8.330416 12 N s
132 8.260866 5 C py 46 8.230509 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.109851D-01
MO Center= 4.6D-01, 1.3D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 38.510045 7 C s 14 -18.286497 1 C s
16 -17.506877 1 C py 101 -17.174871 4 C s
44 -15.899240 2 C px 72 -12.515227 3 C s
315 11.624727 14 N s 45 -11.121052 2 C py
160 -10.904773 6 C px 190 -10.291602 7 C py
Vector 104 Occ=0.000000D+00 E= 3.158091D-01
MO Center= -2.1D-02, 1.4D-01, -8.8D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.939170 7 C s 74 -14.361367 3 C py
286 11.172313 13 N s 101 -10.852187 4 C s
14 -10.471688 1 C s 44 -10.288311 2 C px
287 9.772985 13 N px 402 -9.451509 17 O s
73 9.160210 3 C px 16 -8.743362 1 C py
Vector 105 Occ=0.000000D+00 E= 3.172333D-01
MO Center= 1.9D-01, 3.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.959730 6 C px 315 -20.961957 14 N s
257 18.635473 12 N s 44 17.037350 2 C px
286 11.791046 13 N s 15 -10.542933 1 C px
45 -9.129773 2 C py 161 8.777152 6 C py
103 8.690634 4 C py 188 8.061180 7 C s
Vector 106 Occ=0.000000D+00 E= 3.262395D-01
MO Center= -3.4D-01, 7.8D-02, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.718299 7 C s 45 15.237179 2 C py
103 10.960240 4 C py 16 9.737540 1 C py
101 9.615559 4 C s 14 9.071024 1 C s
286 8.591946 13 N s 257 -7.327437 12 N s
190 6.763287 7 C py 315 -6.312766 14 N s
Vector 107 Occ=0.000000D+00 E= 3.269528D-01
MO Center= -2.1D-01, 4.3D-02, 6.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.336993 7 C s 103 14.544017 4 C py
45 13.371572 2 C py 257 -11.572931 12 N s
161 10.103355 6 C py 101 9.821300 4 C s
286 9.618580 13 N s 317 -9.021530 14 N py
15 8.769881 1 C px 17 -8.482760 1 C pz
Vector 108 Occ=0.000000D+00 E= 3.326712D-01
MO Center= -1.0D-01, -2.4D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.589677 12 N s 160 8.175642 6 C px
188 7.833370 7 C s 44 7.740782 2 C px
315 -7.048802 14 N s 287 -5.822230 13 N px
132 -5.821818 5 C py 45 -5.042133 2 C py
16 -4.949568 1 C py 15 -4.942232 1 C px
Vector 109 Occ=0.000000D+00 E= 3.399217D-01
MO Center= -2.6D-01, -7.1D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.512008 7 C s 16 -12.866311 1 C py
101 -11.216113 4 C s 257 10.725077 12 N s
103 -9.704943 4 C py 315 9.622394 14 N s
14 -9.375929 1 C s 72 -8.066164 3 C s
286 -7.850977 13 N s 45 -7.695324 2 C py
Vector 110 Occ=0.000000D+00 E= 3.416532D-01
MO Center= -1.5D-01, 1.1D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.915132 7 C s 315 6.644162 14 N s
257 6.399546 12 N s 16 4.582983 1 C py
43 -4.425772 2 C s 44 3.366182 2 C px
17 -2.991643 1 C pz 161 -2.924438 6 C py
160 -2.795748 6 C px 46 2.587758 2 C pz
Vector 111 Occ=0.000000D+00 E= 3.463671D-01
MO Center= 4.3D-01, -5.1D-02, -7.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.074591 7 C s 16 15.127258 1 C py
286 13.573563 13 N s 101 9.843782 4 C s
45 9.730180 2 C py 44 8.827033 2 C px
103 8.819815 4 C py 14 8.544100 1 C s
43 -7.665734 2 C s 190 6.599044 7 C py
Vector 112 Occ=0.000000D+00 E= 3.517902D-01
MO Center= -4.9D-02, -4.2D-01, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.774800 2 C px 15 12.301762 1 C px
188 -12.049650 7 C s 45 11.080959 2 C py
160 -9.547888 6 C px 257 -9.334895 12 N s
103 6.231708 4 C py 227 -5.355927 10 H s
190 5.228141 7 C py 14 4.984306 1 C s
Vector 113 Occ=0.000000D+00 E= 3.579970D-01
MO Center= 1.6D-01, 3.9D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.453514 7 C s 286 7.455882 13 N s
45 7.049182 2 C py 101 6.552963 4 C s
16 5.724071 1 C py 103 5.603090 4 C py
14 5.526752 1 C s 44 5.281872 2 C px
17 -4.651019 1 C pz 162 4.054142 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.666617D-01
MO Center= 2.1D-01, 1.3D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.009682 3 C px 162 5.727010 6 C pz
16 5.717488 1 C py 17 -4.699376 1 C pz
286 -4.426221 13 N s 287 3.837267 13 N px
102 -3.794638 4 C px 431 3.473599 18 O s
132 3.379166 5 C py 133 -3.326351 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.673636D-01
MO Center= 5.5D-02, 7.1D-03, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.722268 7 C s 16 16.448043 1 C py
101 12.165927 4 C s 14 10.486218 1 C s
15 8.909451 1 C px 72 8.407782 3 C s
74 8.336913 3 C py 43 -7.110679 2 C s
190 5.751632 7 C py 102 -5.682003 4 C px
Vector 116 Occ=0.000000D+00 E= 3.744409D-01
MO Center= -5.4D-01, -2.0D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -7.463826 12 N s 44 -7.102593 2 C px
286 -7.021842 13 N s 188 -6.195203 7 C s
101 5.253149 4 C s 15 4.985771 1 C px
131 -4.653880 5 C px 72 4.450304 3 C s
547 -3.994474 23 H s 16 3.908185 1 C py
Vector 117 Occ=0.000000D+00 E= 3.787218D-01
MO Center= -4.0D-01, -9.4D-02, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.154365 7 C s 16 13.939012 1 C py
101 11.572358 4 C s 14 9.365129 1 C s
72 8.306422 3 C s 74 8.180129 3 C py
75 -6.480895 3 C pz 102 -5.442179 4 C px
43 -4.687325 2 C s 190 4.642637 7 C py
Vector 118 Occ=0.000000D+00 E= 3.796628D-01
MO Center= 1.1D+00, -2.3D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.015437 7 C s 14 -18.018506 1 C s
101 -17.335144 4 C s 16 -16.191059 1 C py
45 -13.607097 2 C py 72 -10.953568 3 C s
190 -9.761002 7 C py 315 9.396623 14 N s
17 7.427283 1 C pz 130 -7.169130 5 C s
Vector 119 Occ=0.000000D+00 E= 3.870884D-01
MO Center= -1.1D-01, 6.4D-02, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.875406 7 C s 16 -9.428237 1 C py
74 -8.864108 3 C py 132 8.112955 5 C py
46 -7.652439 2 C pz 101 -7.128195 4 C s
315 -7.047470 14 N s 287 5.934400 13 N px
103 -5.932041 4 C py 44 -5.687395 2 C px
Vector 120 Occ=0.000000D+00 E= 3.956568D-01
MO Center= -4.0D-01, -1.8D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.138875 7 C s 103 11.802012 4 C py
160 11.286953 6 C px 132 -11.054001 5 C py
161 10.624295 6 C py 16 -9.846737 1 C py
15 -9.642112 1 C px 74 -9.275250 3 C py
14 -8.126519 1 C s 72 -7.980277 3 C s
Vector 121 Occ=0.000000D+00 E= 4.005817D-01
MO Center= -3.4D-01, -3.4D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.129361 1 C px 188 10.189468 7 C s
16 -8.929058 1 C py 257 -8.754603 12 N s
160 8.025333 6 C px 72 -6.119279 3 C s
102 5.792722 4 C px 287 -5.298468 13 N px
101 -4.960486 4 C s 131 -4.855904 5 C px
Vector 122 Occ=0.000000D+00 E= 4.090341D-01
MO Center= 4.9D-01, 2.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.891063 14 N s 45 -9.389723 2 C py
188 8.721011 7 C s 259 7.988438 12 N py
161 -6.596678 6 C py 14 -5.474313 1 C s
74 5.414663 3 C py 373 -5.265009 16 O s
160 -4.933116 6 C px 75 -4.783742 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.129320D-01
MO Center= -5.3D-01, -1.6D-01, 9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.351704 14 N py 132 5.763723 5 C py
45 -5.667910 2 C py 287 5.654427 13 N px
161 -5.618657 6 C py 259 5.520123 12 N py
46 -5.518733 2 C pz 260 5.399576 12 N pz
103 -5.143336 4 C py 489 4.862659 20 O s
Vector 124 Occ=0.000000D+00 E= 4.146926D-01
MO Center= 3.8D-01, -2.5D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.328270 7 C s 45 12.964294 2 C py
14 10.884274 1 C s 103 10.150124 4 C py
101 9.502970 4 C s 132 -8.871084 5 C py
72 7.468598 3 C s 75 6.309122 3 C pz
161 5.973280 6 C py 74 -5.870391 3 C py
Vector 125 Occ=0.000000D+00 E= 4.182380D-01
MO Center= 4.3D-01, 1.3D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.064615 7 C s 15 13.269611 1 C px
257 9.943245 12 N s 16 9.023780 1 C py
160 -7.910167 6 C px 131 6.725101 5 C px
14 6.645627 1 C s 43 -6.175073 2 C s
101 5.948756 4 C s 316 5.152206 14 N px
Vector 126 Occ=0.000000D+00 E= 4.223129D-01
MO Center= 1.0D-01, 3.6D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.810281 1 C py 188 10.490972 7 C s
287 -9.298126 13 N px 102 8.488238 4 C px
14 -7.570560 1 C s 72 -6.440862 3 C s
431 -6.362852 18 O s 131 -6.270296 5 C px
101 -5.653560 4 C s 74 -5.505201 3 C py
Vector 127 Occ=0.000000D+00 E= 4.288682D-01
MO Center= -4.2D-01, 1.4D-01, -3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.813322 12 N s 188 -8.102022 7 C s
160 7.702005 6 C px 259 7.151244 12 N py
72 6.626889 3 C s 286 -6.536126 13 N s
104 -6.319629 4 C pz 101 6.092398 4 C s
15 -5.570401 1 C px 132 -5.222202 5 C py
Vector 128 Occ=0.000000D+00 E= 4.312086D-01
MO Center= -5.6D-01, -4.3D-01, -5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.052614 13 N px 15 6.614554 1 C px
431 -4.908308 18 O s 102 4.499974 4 C px
73 -4.395665 3 C px 45 -4.390294 2 C py
188 4.370800 7 C s 315 -4.254242 14 N s
317 -4.072355 14 N py 316 3.868617 14 N px
Vector 129 Occ=0.000000D+00 E= 4.335800D-01
MO Center= -2.3D-01, -7.8D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.108834 7 C s 104 6.640709 4 C pz
45 5.682942 2 C py 289 -5.430193 13 N pz
16 -4.661728 1 C py 103 4.356490 4 C py
46 -4.332850 2 C pz 132 -3.919157 5 C py
286 -3.873816 13 N s 184 -3.468304 7 C s
Vector 130 Occ=0.000000D+00 E= 4.408897D-01
MO Center= 5.8D-01, 3.9D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.992963 7 C s 16 25.558983 1 C py
101 16.581903 4 C s 14 12.387564 1 C s
43 -12.066666 2 C s 74 10.037524 3 C py
45 8.483823 2 C py 72 8.008751 3 C s
162 7.952952 6 C pz 17 -6.907079 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.466123D-01
MO Center= 4.4D-02, 4.7D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.819452 1 C py 101 9.087703 4 C s
161 -7.948972 6 C py 131 -6.542732 5 C px
17 -6.108546 1 C pz 257 5.970928 12 N s
43 -5.830760 2 C s 188 -5.493527 7 C s
72 5.481858 3 C s 216 -5.377834 9 H s
Vector 132 Occ=0.000000D+00 E= 4.474385D-01
MO Center= 3.5D-01, -3.8D-01, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.919047 5 C px 160 -11.499948 6 C px
44 -11.442950 2 C px 287 9.896677 13 N px
102 -9.197022 4 C px 74 -8.753388 3 C py
188 8.164680 7 C s 257 -7.385117 12 N s
161 -7.190065 6 C py 73 6.592889 3 C px
Vector 133 Occ=0.000000D+00 E= 4.522693D-01
MO Center= -4.7D-01, -5.6D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.612682 7 C s 16 8.804260 1 C py
74 7.767894 3 C py 160 6.609585 6 C px
286 -6.382567 13 N s 162 -5.784646 6 C pz
72 5.672994 3 C s 101 5.323183 4 C s
104 -5.182114 4 C pz 316 -4.848737 14 N px
Vector 134 Occ=0.000000D+00 E= 4.539390D-01
MO Center= -1.2D-01, 9.9D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.001153 7 C s 14 -13.775633 1 C s
16 -13.426190 1 C py 101 -13.170200 4 C s
45 -11.333722 2 C py 44 -10.946092 2 C px
73 8.833797 3 C px 259 8.393833 12 N py
46 -7.945132 2 C pz 344 7.801895 15 O s
Vector 135 Occ=0.000000D+00 E= 4.565595D-01
MO Center= 3.9D-01, 1.2D+00, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.752996 7 C s 15 -13.829441 1 C px
16 -11.710523 1 C py 317 10.342352 14 N py
101 -9.080698 4 C s 14 -8.432656 1 C s
160 7.921080 6 C px 460 -7.731808 19 O s
489 7.368866 20 O s 316 -7.292232 14 N px
Vector 136 Occ=0.000000D+00 E= 4.595793D-01
MO Center= 2.0D-02, -6.1D-01, 9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -11.137289 2 C px 15 10.291367 1 C px
160 -9.619436 6 C px 45 6.429074 2 C py
316 6.376495 14 N px 258 4.744829 12 N px
73 4.672293 3 C px 162 -4.092315 6 C pz
75 4.053497 3 C pz 288 3.875817 13 N py
Vector 137 Occ=0.000000D+00 E= 4.701989D-01
MO Center= 4.0D-02, 7.5D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -12.507277 2 C py 74 11.817961 3 C py
16 11.609115 1 C py 103 -11.104735 4 C py
46 10.774506 2 C pz 17 -9.466558 1 C pz
161 -9.238268 6 C py 132 8.611441 5 C py
257 7.525460 12 N s 227 6.995022 10 H s
Vector 138 Occ=0.000000D+00 E= 4.712446D-01
MO Center= -1.3D-01, 2.7D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.614177 7 C s 45 -13.135066 2 C py
101 -10.031798 4 C s 16 -9.354270 1 C py
14 -8.356102 1 C s 131 6.197581 5 C px
259 5.941544 12 N py 190 -5.564795 7 C py
160 -5.352807 6 C px 72 -4.996843 3 C s
Vector 139 Occ=0.000000D+00 E= 4.771494D-01
MO Center= 8.9D-02, -4.3D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.342222 7 C s 16 9.803270 1 C py
14 7.118451 1 C s 316 7.085620 14 N px
257 6.908560 12 N s 101 6.588974 4 C s
402 -6.500163 17 O s 132 6.010582 5 C py
44 5.926224 2 C px 489 -5.887554 20 O s
Vector 140 Occ=0.000000D+00 E= 4.803509D-01
MO Center= 3.4D-01, -6.8D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.359591 4 C py 132 -16.250263 5 C py
161 14.043346 6 C py 317 -11.027652 14 N py
74 -10.871090 3 C py 45 7.752091 2 C py
288 -7.102856 13 N py 489 -6.080576 20 O s
259 -5.844748 12 N py 188 -5.552154 7 C s
Vector 141 Occ=0.000000D+00 E= 4.884188D-01
MO Center= -3.9D-01, 2.4D-01, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.410997 14 N py 161 -7.925232 6 C py
15 -7.885725 1 C px 45 7.752874 2 C py
257 -7.469843 12 N s 259 -7.339158 12 N py
373 5.460830 16 O s 39 -4.939235 2 C s
132 4.925945 5 C py 17 -4.847455 1 C pz
Vector 142 Occ=0.000000D+00 E= 4.922818D-01
MO Center= 1.7D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -14.526343 4 C py 288 10.265388 13 N py
74 9.124025 3 C py 132 8.265281 5 C py
431 7.879985 18 O s 97 -6.701996 4 C s
44 6.464708 2 C px 131 6.447620 5 C px
161 -6.121172 6 C py 317 6.096632 14 N py
Vector 143 Occ=0.000000D+00 E= 4.972431D-01
MO Center= -9.5D-01, 9.2D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.492643 7 C s 15 11.322365 1 C px
160 -8.273031 6 C px 402 -6.452286 17 O s
259 6.152648 12 N py 286 6.145862 13 N s
191 -5.936806 7 C pz 10 5.730760 1 C s
102 -5.112472 4 C px 373 -4.821406 16 O s
Vector 144 Occ=0.000000D+00 E= 5.020526D-01
MO Center= -3.7D-02, -6.6D-02, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -14.200163 2 C px 287 12.577331 13 N px
74 -11.333893 3 C py 102 -10.511986 4 C px
15 9.665358 1 C px 73 8.876249 3 C px
402 -7.071229 17 O s 315 -6.909567 14 N s
160 -6.847258 6 C px 431 6.483380 18 O s
center of mass
--------------
x = 0.05511221 y = -0.02642919 z = 0.03498181
moments of inertia (a.u.)
------------------
3795.239544099083 -136.629808401617 -658.605910606185
-136.629808401617 3574.679909145468 204.442321068546
-658.605910606185 204.442321068546 6607.254024058180
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.387746 -3.106787 -3.106787 5.825828
1 0 1 0 0.835154 -0.940145 -0.940145 2.715443
1 0 0 1 -0.221758 -1.265529 -1.265529 2.309300
2 2 0 0 -104.295288 -864.087246 -864.087246 1623.879204
2 1 1 0 0.097112 -38.080795 -38.080795 76.258703
2 1 0 1 -4.828390 -171.822421 -171.822421 338.816451
2 0 2 0 -102.386040 -935.919288 -935.919288 1769.452536
2 0 1 1 0.078559 53.437840 53.437840 -106.797121
2 0 0 2 -75.127304 -138.667662 -138.667662 202.208020
Line search:
step= 1.00 grad=-6.2D-06 hess= 2.5D-06 energy= -960.261374 mode=accept
new step= 1.00 predicted energy= -960.261374
--------
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 C 6.0000 0.20676733 1.37118562 -0.04311322
2 C 6.0000 -0.99308944 0.69595888 -0.19148053
3 C 6.0000 -1.13184172 -0.78898229 -0.36824781
4 C 6.0000 0.05838437 -1.46410882 0.19819402
5 C 6.0000 1.23017215 -0.82487629 0.40667260
6 C 6.0000 1.34690819 0.56662130 0.23153066
7 C 6.0000 0.32572645 2.84726974 -0.28066185
8 H 1.0000 1.23125950 3.04978314 -0.84807409
9 H 1.0000 0.42532537 3.39142357 0.65905094
10 H 1.0000 -0.54600645 3.22915892 -0.79989062
11 H 1.0000 2.08764123 -1.37954367 0.75560856
12 N 7.0000 -2.22799880 1.37389771 -0.32963926
13 N 7.0000 -0.04712503 -2.85217201 0.51578531
14 N 7.0000 2.64650037 1.10142754 0.45050400
15 O 8.0000 -3.16115208 0.74356901 -0.85224484
16 O 8.0000 -2.37680617 2.52047272 0.08936455
17 O 8.0000 0.95068531 -3.45722765 0.89896135
18 O 8.0000 -1.14913189 -3.37922202 0.40192082
19 O 8.0000 2.79156060 2.31292588 0.62081074
20 O 8.0000 3.59834488 0.31934311 0.48381904
21 O 8.0000 -1.25609957 -1.14603043 -1.75074560
22 H 1.0000 -2.12282531 -0.81325626 -2.00443405
23 H 1.0000 -2.02950698 -1.13174140 0.15076608
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7172871016
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8258284601 2.7154434731 2.3092996282
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261374145321
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.390734 2.591165 -0.081472 0.000025 0.000014 0.000380
2 C -1.876667 1.315172 -0.361846 -0.000039 0.000060 -0.000242
3 C -2.138871 -1.490960 -0.695887 0.000013 -0.000005 -0.000165
4 C 0.110330 -2.766764 0.374532 0.000016 -0.000058 -0.000020
5 C 2.324688 -1.558790 0.768500 -0.000013 -0.000005 0.000087
6 C 2.545287 1.070759 0.437529 -0.000118 -0.000060 -0.000151
7 C 0.615534 5.380560 -0.530374 -0.000218 0.000001 -0.000170
8 H 2.326743 5.763254 -1.602628 -0.000012 -0.000007 -0.000073
9 H 0.803748 6.408861 1.245426 0.000287 -0.000013 -0.000033
10 H -1.031803 6.102226 -1.511574 -0.000066 -0.000005 0.000197
11 H 3.945070 -2.606960 1.427893 -0.000024 0.000029 0.000114
12 N -4.210307 2.596290 -0.622928 0.000149 0.000063 0.000142
13 N -0.089053 -5.389824 0.974693 -0.000108 -0.000023 0.000009
14 N 5.001161 2.081396 0.851329 0.000004 0.000033 -0.000005
15 O -5.973711 1.405142 -1.610509 -0.000077 -0.000053 0.000022
16 O -4.491512 4.763003 0.168875 0.000043 -0.000066 -0.000063
17 O 1.796535 -6.533213 1.698791 -0.000001 0.000018 0.000004
18 O -2.171544 -6.385804 0.759520 0.000104 0.000037 -0.000033
19 O 5.275285 4.370796 1.173162 0.000033 0.000037 -0.000023
20 O 6.799886 0.603471 0.914285 0.000023 -0.000007 0.000020
21 O -2.373684 -2.165683 -3.308429 -0.000044 0.000101 -0.000024
22 H -4.011558 -1.536831 -3.787831 0.000066 -0.000104 0.000021
23 H -3.835212 -2.138681 0.284907 -0.000043 0.000015 0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1105.06 |
----------------------------------------
| WALL | 0.29 | 1110.10 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -960.26137415 -3.8D-06 0.00014 0.00004 0.00305 0.01267 138847.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38477 -0.00002
2 Stretch 1 6 1.42221 -0.00008
3 Stretch 1 7 1.49980 -0.00001
4 Stretch 2 3 1.50185 0.00004
5 Stretch 2 12 1.41552 -0.00014
6 Stretch 3 4 1.48098 0.00001
7 Stretch 3 21 1.43326 0.00001
8 Stretch 3 23 1.09209 0.00003
9 Stretch 4 5 1.35099 -0.00001
10 Stretch 4 13 1.42784 -0.00004
11 Stretch 5 6 1.40733 0.00000
12 Stretch 5 11 1.07920 0.00000
13 Stretch 6 14 1.42229 0.00008
14 Stretch 7 8 1.08764 0.00003
15 Stretch 7 9 1.09045 -0.00001
16 Stretch 7 10 1.08414 -0.00004
17 Stretch 12 15 1.24145 0.00008
18 Stretch 12 16 1.22977 -0.00009
19 Stretch 13 17 1.22823 -0.00001
20 Stretch 13 18 1.22685 -0.00011
21 Stretch 14 19 1.23198 0.00004
22 Stretch 14 20 1.23239 0.00002
23 Stretch 21 22 0.96245 -0.00010
24 Bend 1 2 3 125.08419 -0.00002
25 Bend 1 2 12 122.19726 -0.00001
26 Bend 1 6 5 121.12370 0.00003
27 Bend 1 6 14 123.33436 -0.00004
28 Bend 1 7 8 109.38514 -0.00001
29 Bend 1 7 9 111.21559 0.00001
30 Bend 1 7 10 111.02410 0.00000
31 Bend 2 1 6 116.06950 0.00002
32 Bend 2 1 7 122.11714 -0.00002
33 Bend 2 3 4 109.35780 -0.00003
34 Bend 2 3 21 111.58329 0.00003
35 Bend 2 3 23 109.28855 0.00000
36 Bend 2 12 15 116.97955 0.00001
37 Bend 2 12 16 121.25461 -0.00002
38 Bend 3 2 12 112.42379 0.00003
39 Bend 3 4 5 122.71083 -0.00001
40 Bend 3 4 13 117.95995 0.00001
41 Bend 3 21 22 104.25222 0.00003
42 Bend 4 3 21 108.96831 0.00001
43 Bend 4 3 23 109.61811 0.00000
44 Bend 4 5 6 121.37110 0.00000
45 Bend 4 5 11 119.72653 0.00001
46 Bend 4 13 17 119.22649 -0.00001
47 Bend 4 13 18 117.60415 0.00001
48 Bend 5 4 13 119.32403 0.00000
49 Bend 5 6 14 115.36743 0.00001
50 Bend 6 1 7 121.58545 0.00000
51 Bend 6 5 11 118.84975 -0.00001
52 Bend 6 14 19 119.90990 0.00001
53 Bend 6 14 20 118.11658 0.00000
54 Bend 8 7 9 106.29701 -0.00004
55 Bend 8 7 10 110.73264 0.00003
56 Bend 9 7 10 108.08274 0.00002
57 Bend 15 12 16 121.72612 0.00001
58 Bend 17 13 18 123.16512 0.00001
59 Bend 19 14 20 121.96363 -0.00002
60 Bend 21 3 23 107.99710 0.00000
61 Torsion 1 2 3 4 23.95021 0.00004
62 Torsion 1 2 3 21 -96.67913 0.00003
63 Torsion 1 2 3 23 143.94929 0.00001
64 Torsion 1 2 12 15 158.62126 0.00003
65 Torsion 1 2 12 16 -23.63295 0.00002
66 Torsion 1 6 5 4 6.26784 0.00007
67 Torsion 1 6 5 11 -171.08633 0.00006
68 Torsion 1 6 14 19 11.66852 -0.00003
69 Torsion 1 6 14 20 -169.45282 -0.00003
70 Torsion 2 1 6 5 -3.12896 -0.00005
71 Torsion 2 1 6 14 -178.10278 -0.00001
72 Torsion 2 1 7 8 -136.52969 0.00008
73 Torsion 2 1 7 9 106.36047 0.00013
74 Torsion 2 1 7 10 -14.03067 0.00011
75 Torsion 2 3 4 5 -20.15014 -0.00002
76 Torsion 2 3 4 13 160.68542 -0.00002
77 Torsion 2 3 21 22 -69.32513 -0.00003
78 Torsion 3 2 1 6 -13.36553 -0.00001
79 Torsion 3 2 1 7 161.22799 -0.00003
80 Torsion 3 2 12 15 -15.43719 0.00003
81 Torsion 3 2 12 16 162.30860 0.00003
82 Torsion 3 4 5 6 7.03688 -0.00002
83 Torsion 3 4 5 11 -175.63178 -0.00002
84 Torsion 3 4 13 17 174.98170 0.00000
85 Torsion 3 4 13 18 -5.74362 0.00003
86 Torsion 4 3 2 12 -162.19476 0.00003
87 Torsion 4 3 21 22 169.81795 -0.00001
88 Torsion 4 5 6 14 -178.37866 0.00003
89 Torsion 5 4 3 21 102.06078 0.00000
90 Torsion 5 4 3 23 -139.94678 0.00001
91 Torsion 5 4 13 17 -4.21193 0.00001
92 Torsion 5 4 13 18 175.06275 0.00003
93 Torsion 5 6 1 7 -177.75365 -0.00002
94 Torsion 5 6 14 19 -163.57029 0.00000
95 Torsion 5 6 14 20 15.30836 0.00000
96 Torsion 6 1 2 12 173.34958 -0.00001
97 Torsion 6 1 7 8 37.76839 0.00005
98 Torsion 6 1 7 9 -79.34146 0.00011
99 Torsion 6 1 7 10 160.26740 0.00008
100 Torsion 6 5 4 13 -173.80962 -0.00002
101 Torsion 7 1 2 12 -12.05690 -0.00003
102 Torsion 7 1 6 14 7.27253 0.00001
103 Torsion 11 5 4 13 3.52172 -0.00002
104 Torsion 11 5 6 14 4.26717 0.00002
105 Torsion 12 2 3 21 77.17590 0.00003
106 Torsion 12 2 3 23 -42.19568 0.00001
107 Torsion 13 4 3 21 -77.10366 0.00000
108 Torsion 13 4 3 23 40.88879 0.00001
109 Torsion 22 21 3 23 50.80870 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.99912E-07
Largest S eigenvalue : 5.83826E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
5.00D-07 9.31D-07 1.04D-06 1.20D-06 2.99D-06 5.84D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 137651.8
Time prior to 1st pass: 137651.9
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685008
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2611325143 -2.23D+03 1.38D-04 1.73D-03138015.8
d= 0,ls=0.0,diis 2 -960.2613842423 -2.52D-04 2.46D-05 4.44D-05138377.8
d= 0,ls=0.0,diis 3 -960.2613766825 7.56D-06 1.60D-05 1.52D-04138739.6
d= 0,ls=0.0,diis 4 -960.2613904183 -1.37D-05 3.66D-06 6.26D-06139101.6
d= 0,ls=0.0,diis 5 -960.2613909724 -5.54D-07 1.32D-06 9.33D-07139463.6
Total DFT energy = -960.261390972396
One electron energy = -3859.536243797261
Coulomb energy = 1746.878483946153
Exchange-Corr. energy = -120.216184244286
Nuclear repulsion energy = 1272.612553122998
Numeric. integr. density = 125.999942094756
Total iterative time = 1811.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011690D+01
MO Center= 3.3D-01, 2.8D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565131 7 C s 176 0.454896 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142419D+00
MO Center= -5.5D-01, -2.2D+00, 3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.352608 13 N s 423 0.238196 18 O s
394 0.232417 17 O s 249 0.175860 12 N s
Vector 19 Occ=2.000000D+00 E=-1.142051D+00
MO Center= -2.0D+00, 5.9D-01, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.350149 12 N s 365 -0.239985 16 O s
336 -0.231024 15 O s 278 0.174406 13 N s
Vector 20 Occ=2.000000D+00 E=-1.139106D+00
MO Center= 2.9D+00, 1.2D+00, 5.0D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391313 14 N s 452 -0.263165 19 O s
481 -0.261651 20 O s 456 -0.150923 19 O s
Vector 21 Occ=2.000000D+00 E=-9.629772D-01
MO Center= -1.7D+00, -1.6D-02, -2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.282054 16 O s 336 0.273559 15 O s
369 -0.200830 16 O s 340 0.195013 15 O s
394 -0.185844 17 O s 423 0.173740 18 O s
510 0.170210 21 O s
Vector 22 Occ=2.000000D+00 E=-9.607273D-01
MO Center= -7.6D-01, -1.9D+00, 3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.302549 17 O s 423 0.301839 18 O s
398 -0.217183 17 O s 427 0.213788 18 O s
336 -0.187877 15 O s 365 0.186665 16 O s
279 -0.174730 13 N px
Vector 23 Occ=2.000000D+00 E=-9.563726D-01
MO Center= 3.0D+00, 1.2D+00, 5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356452 19 O s 481 0.354650 20 O s
456 -0.256036 19 O s 485 0.250938 20 O s
309 -0.193848 14 N py
Vector 24 Occ=2.000000D+00 E=-9.421334D-01
MO Center= -1.5D+00, -7.8D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.463122 21 O s 514 0.306826 21 O s
64 0.157685 3 C s 506 -0.157059 21 O s
Vector 25 Occ=2.000000D+00 E=-8.112322D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.239415 6 C s 6 -0.215055 1 C s
35 -0.193450 2 C s 122 -0.186394 5 C s
93 -0.178065 4 C s
Vector 26 Occ=2.000000D+00 E=-7.505927D-01
MO Center= -3.2D-01, -3.9D-01, 8.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.264345 4 C s 35 -0.206454 2 C s
6 -0.169481 1 C s 122 0.165792 5 C s
Vector 27 Occ=2.000000D+00 E=-7.377443D-01
MO Center= 4.5D-01, 2.7D-01, 9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251529 6 C s 35 -0.182843 2 C s
93 -0.151071 4 C s
Vector 28 Occ=2.000000D+00 E=-6.695804D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.294953 7 C s 6 0.221135 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325055D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207555 13 N s 307 0.171170 14 N s
122 -0.167790 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098258D-01
MO Center= -2.5D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318630 3 C s 122 -0.265552 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746455D-01
MO Center= 1.2D-01, 9.2D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279882 7 C s 6 0.218613 1 C s
278 0.150684 13 N s
Vector 32 Occ=2.000000D+00 E=-4.989942D-01
MO Center= -3.8D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.222230 12 N s 340 -0.201046 15 O s
336 -0.187310 15 O s 307 -0.185715 14 N s
369 -0.168381 16 O s 365 -0.164582 16 O s
35 -0.157572 2 C s 485 0.157517 20 O s
481 0.154887 20 O s 151 0.154175 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903235D-01
MO Center= 1.6D-01, -1.3D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.180367 13 N s 456 0.168331 19 O s
93 -0.163548 4 C s 307 -0.162220 14 N s
452 0.158096 19 O s
Vector 34 Occ=2.000000D+00 E=-4.674922D-01
MO Center= 2.1D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.188831 17 O s 427 -0.188013 18 O s
188 -0.184415 7 C s 394 -0.179634 17 O s
423 -0.176274 18 O s 278 0.173336 13 N s
280 -0.168887 13 N py 424 0.150060 18 O px
Vector 35 Occ=2.000000D+00 E=-4.523179D-01
MO Center= -4.9D-01, 1.8D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.189282 7 C s
Vector 36 Occ=2.000000D+00 E=-4.404706D-01
MO Center= 1.2D+00, 2.9D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.375258 7 C s 16 -0.241767 1 C py
310 -0.231650 14 N pz 14 -0.154078 1 C s
101 -0.152837 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348594D-01
MO Center= -8.6D-01, -8.3D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.226104 13 N pz 252 -0.199645 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.280826D-01
MO Center= 4.9D-01, 7.3D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.198454 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.246963D-01
MO Center= 3.8D-01, -2.2D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.151849 14 N px
Vector 40 Occ=2.000000D+00 E=-4.226075D-01
MO Center= -2.8D-01, 6.2D-02, -2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.255142 7 C s 340 0.176141 15 O s
250 0.169075 12 N px
Vector 41 Occ=2.000000D+00 E=-4.136001D-01
MO Center= 3.4D-02, -5.8D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.173029 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089058D-01
MO Center= -1.3D+00, -5.4D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.179455 3 C s 251 -0.164176 12 N py
Vector 43 Occ=2.000000D+00 E=-4.063010D-01
MO Center= 8.3D-01, -6.3D-01, 3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.146059 14 N py 427 0.143416 18 O s
456 0.140782 19 O s
Vector 44 Occ=2.000000D+00 E=-3.837524D-01
MO Center= 6.5D-01, 5.2D-01, 9.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.143145 1 C s 182 0.142617 7 C py
124 0.132890 5 C py 188 -0.129888 7 C s
Vector 45 Occ=2.000000D+00 E=-3.752913D-01
MO Center= -4.6D-01, 3.2D-02, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147658 3 C py
Vector 46 Occ=2.000000D+00 E=-3.318448D-01
MO Center= 3.7D-01, 2.5D+00, -3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241674 7 C pz 215 0.210857 9 H s
179 0.165818 7 C pz 187 0.157845 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203340D-01
MO Center= -3.3D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.156908 21 O pz 181 0.151324 7 C px
123 0.151015 5 C px
Vector 48 Occ=2.000000D+00 E=-3.051442D-01
MO Center= 5.8D-02, 1.1D+00, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.206594 1 C py 182 0.169381 7 C py
188 -0.159482 7 C s
Vector 49 Occ=2.000000D+00 E=-2.938895D-01
MO Center= 1.4D-01, 1.4D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178575 7 C px 225 0.173840 10 H s
Vector 50 Occ=2.000000D+00 E=-2.665249D-01
MO Center= -5.3D-01, -4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175722 21 O s 511 -0.167540 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490106D-01
MO Center= 3.8D-01, -8.1D-03, -4.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.184505 5 C pz 154 -0.180078 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.207152D-01
MO Center= -5.2D-01, 5.3D-01, -7.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.189169 16 O px 370 -0.175203 16 O px
337 -0.165355 15 O px 257 0.162298 12 N s
453 0.158838 19 O px
Vector 53 Occ=2.000000D+00 E=-2.118965D-01
MO Center= -1.1D+00, -9.4D-01, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.207278 17 O py 400 0.187091 17 O py
368 0.175045 16 O pz 339 -0.173804 15 O pz
425 0.167601 18 O py 343 -0.162118 15 O pz
372 0.159169 16 O pz 429 0.154035 18 O py
Vector 54 Occ=2.000000D+00 E=-2.101888D-01
MO Center= -1.0D+00, -8.1D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.224290 12 N s 188 -0.202346 7 C s
368 0.176587 16 O pz 44 -0.169449 2 C px
372 0.165521 16 O pz 339 -0.165227 15 O pz
45 0.164208 2 C py 343 -0.153149 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078991D-01
MO Center= -4.7D-01, -2.5D+00, 3.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.267450 17 O pz 401 -0.243274 17 O pz
426 0.237097 18 O pz 430 0.215220 18 O pz
44 0.188032 2 C px 393 -0.180171 17 O pz
422 0.158935 18 O pz 257 0.155940 12 N s
Vector 56 Occ=2.000000D+00 E=-2.065972D-01
MO Center= 2.3D+00, 8.1D-01, 4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.266262 14 N s 484 -0.265322 20 O pz
488 -0.242792 20 O pz 455 0.206576 19 O pz
188 0.191884 7 C s 459 0.191636 19 O pz
480 -0.178734 20 O pz 160 0.172911 6 C px
Vector 57 Occ=2.000000D+00 E=-2.030784D-01
MO Center= 1.6D+00, 9.0D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.208048 19 O pz 459 0.190796 19 O pz
482 0.175186 20 O px 484 -0.170854 20 O pz
188 0.167511 7 C s 486 0.157625 20 O px
488 -0.156056 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.929943D-01
MO Center= -1.1D+00, -7.8D-01, -2.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.205405 16 O px 370 0.194720 16 O px
425 -0.186565 18 O py 429 -0.176174 18 O py
Vector 59 Occ=2.000000D+00 E=-1.906506D-01
MO Center= -1.5D+00, 5.0D-01, -4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.217753 16 O px 338 -0.215803 15 O py
370 -0.213018 16 O px 342 -0.196383 15 O py
512 -0.170426 21 O py 516 -0.160527 21 O py
Vector 60 Occ=2.000000D+00 E=-1.831817D-01
MO Center= -2.0D-01, -1.7D+00, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.197838 13 N px 396 0.193967 17 O py
400 0.193294 17 O py 429 -0.182596 18 O py
425 -0.179255 18 O py 395 0.167716 17 O px
431 -0.166092 18 O s 132 -0.161792 5 C py
402 0.153837 17 O s
Vector 61 Occ=2.000000D+00 E=-1.813754D-01
MO Center= 2.1D+00, 9.5D-01, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.280077 19 O px 457 0.273280 19 O px
483 -0.244693 20 O py 487 -0.217062 20 O py
449 0.189962 19 O px 460 -0.182813 19 O s
317 0.177791 14 N py 479 -0.168007 20 O py
Vector 62 Occ=2.000000D+00 E=-1.742313D-01
MO Center= -3.4D-01, -1.1D-01, -2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.177712 21 O py 38 -0.175976 2 C pz
512 -0.174671 21 O py 9 -0.170607 1 C pz
96 0.159348 4 C pz 188 -0.150258 7 C s
Vector 63 Occ=2.000000D+00 E=-1.100077D-01
MO Center= 1.8D-01, 7.3D-02, 7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219341 6 C pz 158 0.215074 6 C pz
38 -0.195347 2 C pz 42 -0.187154 2 C pz
96 -0.168469 4 C pz 100 -0.162714 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.811514D-02
MO Center= -7.8D-01, 4.0D-02, 4.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.216996 1 C pz 256 0.216989 12 N pz
252 0.193131 12 N pz 9 -0.190304 1 C pz
227 0.177097 10 H s 129 0.170944 5 C pz
285 -0.169077 13 N pz 372 -0.164413 16 O pz
343 -0.159296 15 O pz 281 -0.152278 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.128367D-02
MO Center= 1.3D+00, -7.3D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.846334 7 C s 16 0.540744 1 C py
101 0.337345 4 C s 74 0.336618 3 C py
314 -0.281761 14 N pz 14 0.281734 1 C s
547 0.280101 23 H s 310 -0.246424 14 N pz
43 -0.231757 2 C s 45 0.219377 2 C py
Vector 66 Occ=0.000000D+00 E= 8.343190D-02
MO Center= -6.6D-02, -6.2D-02, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.712124 3 C pz 537 -0.676292 22 H s
227 -0.672084 10 H s 104 0.567433 4 C pz
44 -0.553901 2 C px 189 -0.376967 7 C px
257 -0.363271 12 N s 547 0.360460 23 H s
188 0.312270 7 C s 289 -0.287917 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.806063D-02
MO Center= 1.3D-01, 3.1D+00, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.435142 7 C s 101 3.734180 4 C s
14 3.367575 1 C s 16 3.343940 1 C py
45 3.308011 2 C py 43 -2.948970 2 C s
74 2.801848 3 C py 44 2.611775 2 C px
217 1.862814 9 H s 207 1.850075 8 H s
Vector 68 Occ=0.000000D+00 E= 1.119186D-01
MO Center= -1.5D+00, 1.3D-01, -3.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.887907 7 C s 101 5.954844 4 C s
14 5.654460 1 C s 72 4.857452 3 C s
16 4.125185 1 C py 547 -3.967912 23 H s
73 -3.692833 3 C px 102 -2.943549 4 C px
45 2.711519 2 C py 190 2.652452 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192630D-01
MO Center= -1.1D-02, 1.1D+00, 7.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.043603 7 C s 217 -3.530044 9 H s
227 3.032416 10 H s 237 -2.914473 11 H s
191 2.172455 7 C pz 101 -2.002735 4 C s
75 1.987240 3 C pz 131 1.986679 5 C px
537 1.756935 22 H s 74 -1.744502 3 C py
Vector 70 Occ=0.000000D+00 E= 1.250533D-01
MO Center= 1.6D+00, 3.3D-01, 4.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.519285 11 H s 188 4.195914 7 C s
131 -3.810259 5 C px 132 2.952749 5 C py
217 -2.864128 9 H s 207 2.863633 8 H s
286 -2.317747 13 N s 103 -2.316607 4 C py
547 -2.259204 23 H s 133 -1.771845 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.371146D-01
MO Center= -1.5D+00, 6.4D-01, -5.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.518335 10 H s 547 3.894756 23 H s
75 -3.576235 3 C pz 16 2.883310 1 C py
217 -2.678184 9 H s 74 2.492894 3 C py
188 -2.432490 7 C s 537 -2.373820 22 H s
104 2.022234 4 C pz 189 1.734251 7 C px
Vector 72 Occ=0.000000D+00 E= 1.406935D-01
MO Center= 2.3D-01, 1.5D+00, -7.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.090769 10 H s 207 -4.476610 8 H s
237 4.243783 11 H s 547 -3.977907 23 H s
189 3.138874 7 C px 73 -3.054310 3 C px
131 -2.941702 5 C px 188 -2.497445 7 C s
132 2.407158 5 C py 16 2.239706 1 C py
Vector 73 Occ=0.000000D+00 E= 1.457226D-01
MO Center= -3.0D-01, 6.1D-01, -2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.568808 9 H s 227 2.710413 10 H s
191 2.380397 7 C pz 188 2.133553 7 C s
207 1.988605 8 H s 17 -1.682611 1 C pz
44 -1.661908 2 C px 75 -1.615493 3 C pz
257 -1.503086 12 N s 537 -1.322687 22 H s
Vector 74 Occ=0.000000D+00 E= 1.519556D-01
MO Center= 6.4D-02, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.778413 7 C s 257 7.543806 12 N s
44 7.284848 2 C px 16 5.824144 1 C py
315 5.521240 14 N s 43 -5.351279 2 C s
14 4.450754 1 C s 190 4.224619 7 C py
101 4.128661 4 C s 45 3.500455 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668771D-01
MO Center= 2.6D-01, -1.7D+00, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.311157 13 N s 103 -9.233682 4 C py
161 -3.854405 6 C py 45 -3.677759 2 C py
237 -2.651522 11 H s 160 -2.321908 6 C px
72 2.275036 3 C s 132 2.252662 5 C py
131 2.186478 5 C px 97 2.145924 4 C s
Vector 76 Occ=0.000000D+00 E= 1.781435D-01
MO Center= 9.0D-01, 2.6D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.573347 7 C s 16 8.660149 1 C py
101 8.008893 4 C s 14 7.372979 1 C s
44 5.683483 2 C px 315 -5.263992 14 N s
72 4.909753 3 C s 190 4.613199 7 C py
160 4.519042 6 C px 74 4.120140 3 C py
Vector 77 Occ=0.000000D+00 E= 1.815212D-01
MO Center= -9.5D-02, 2.0D-01, -2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.526890 7 C s 16 11.195965 1 C py
160 -10.717348 6 C px 257 -9.415258 12 N s
45 9.128189 2 C py 14 8.901081 1 C s
101 8.627493 4 C s 15 8.022321 1 C px
44 -7.877013 2 C px 102 -6.672828 4 C px
Vector 78 Occ=0.000000D+00 E= 1.868080D-01
MO Center= -5.6D-02, 8.9D-01, 6.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.795070 7 C s 16 -8.095771 1 C py
101 -7.177102 4 C s 44 -7.160141 2 C px
14 -6.800601 1 C s 45 -4.496612 2 C py
190 -4.238024 7 C py 160 -4.127037 6 C px
315 3.824163 14 N s 74 -3.537174 3 C py
Vector 79 Occ=0.000000D+00 E= 1.940268D-01
MO Center= 2.0D-01, 4.0D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.291886 7 C s 14 -11.640180 1 C s
101 -10.985991 4 C s 16 -9.952745 1 C py
45 -7.497281 2 C py 190 -7.481648 7 C py
286 6.950664 13 N s 72 -6.493178 3 C s
17 6.474970 1 C pz 46 -6.440420 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.979070D-01
MO Center= 7.2D-02, 9.3D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.650363 4 C py 460 3.018548 19 O s
315 -2.981671 14 N s 191 -2.846866 7 C pz
547 2.772301 23 H s 237 2.533589 11 H s
16 2.441809 1 C py 373 2.226409 16 O s
227 -2.225599 10 H s 286 2.076559 13 N s
Vector 81 Occ=0.000000D+00 E= 2.086260D-01
MO Center= -7.7D-01, 9.7D-01, -7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.539420 3 C px 14 5.915016 1 C s
101 5.810409 4 C s 188 -5.794309 7 C s
72 5.601696 3 C s 207 -4.861428 8 H s
547 -4.346084 23 H s 46 -3.835045 2 C pz
130 3.802207 5 C s 190 3.777209 7 C py
Vector 82 Occ=0.000000D+00 E= 2.156088D-01
MO Center= -1.3D+00, 3.1D-03, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -7.665041 3 C px 547 -7.586739 23 H s
286 3.958873 13 N s 207 3.918567 8 H s
189 -3.650181 7 C px 15 3.353658 1 C px
257 3.312293 12 N s 74 -2.648368 3 C py
160 -2.509189 6 C px 103 2.357786 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174239D-01
MO Center= 8.4D-02, 1.3D+00, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.460002 7 C s 74 -10.474975 3 C py
101 -10.440249 4 C s 16 -9.976386 1 C py
14 -9.100780 1 C s 43 6.288158 2 C s
44 -6.111729 2 C px 72 -6.009856 3 C s
217 -5.123262 9 H s 286 4.557862 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206295D-01
MO Center= -4.3D-01, 8.0D-02, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.729104 7 C s 102 -8.903363 4 C px
257 -8.377423 12 N s 160 -8.302402 6 C px
14 7.899460 1 C s 101 7.696033 4 C s
315 7.631613 14 N s 45 7.285251 2 C py
72 6.722151 3 C s 16 5.787888 1 C py
Vector 85 Occ=0.000000D+00 E= 2.233640D-01
MO Center= 5.0D-01, 9.5D-01, -7.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.299072 7 C s 44 9.011697 2 C px
257 8.539264 12 N s 315 -5.733667 14 N s
344 -5.465124 15 O s 227 4.473635 10 H s
489 4.260369 20 O s 160 4.217725 6 C px
46 3.434139 2 C pz 15 -3.424635 1 C px
Vector 86 Occ=0.000000D+00 E= 2.306527D-01
MO Center= 1.5D+00, -7.9D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.269047 11 H s 131 7.214040 5 C px
132 -5.352894 5 C py 103 5.240902 4 C py
73 4.800667 3 C px 133 4.679682 5 C pz
286 3.571434 13 N s 162 -2.791933 6 C pz
130 2.227189 5 C s 373 -2.044484 16 O s
Vector 87 Occ=0.000000D+00 E= 2.360891D-01
MO Center= 3.7D-01, 1.1D+00, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.417226 7 C s 101 12.106278 4 C s
14 12.044171 1 C s 16 11.817338 1 C py
74 8.880803 3 C py 227 -8.640123 10 H s
190 8.453855 7 C py 72 8.244589 3 C s
15 7.771335 1 C px 45 6.454534 2 C py
Vector 88 Occ=0.000000D+00 E= 2.403012D-01
MO Center= 6.2D-01, 1.5D-01, -1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.875002 7 C s 237 5.948882 11 H s
131 -5.395173 5 C px 14 -5.059672 1 C s
489 4.442368 20 O s 286 -4.394842 13 N s
373 -4.001014 16 O s 315 -3.616743 14 N s
191 3.483654 7 C pz 45 -3.462910 2 C py
Vector 89 Occ=0.000000D+00 E= 2.444720D-01
MO Center= -5.0D-01, -7.6D-01, 2.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.777026 7 C s 257 -7.587160 12 N s
344 7.261600 15 O s 45 -5.673173 2 C py
44 -4.880205 2 C px 431 4.858411 18 O s
101 -4.771829 4 C s 14 -4.619757 1 C s
16 -4.210537 1 C py 259 4.100215 12 N py
Vector 90 Occ=0.000000D+00 E= 2.475006D-01
MO Center= -5.3D-01, -2.5D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.769407 7 C s 75 12.156133 3 C pz
16 -11.178881 1 C py 74 -9.080433 3 C py
101 -6.712188 4 C s 315 -5.885006 14 N s
46 -5.880449 2 C pz 547 -5.780075 23 H s
286 -5.744860 13 N s 104 -5.387124 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.511258D-01
MO Center= 2.5D-01, -1.3D-01, 2.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.677358 7 C s 45 -17.145829 2 C py
286 -14.602784 13 N s 103 -12.102913 4 C py
101 -11.182473 4 C s 14 -10.610457 1 C s
315 9.230403 14 N s 257 9.100305 12 N s
190 -8.306314 7 C py 16 -6.342257 1 C py
Vector 92 Occ=0.000000D+00 E= 2.576422D-01
MO Center= -1.3D-02, 1.0D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.916649 7 C s 207 -7.604496 8 H s
16 6.845335 1 C py 257 6.503048 12 N s
189 5.632208 7 C px 46 5.567917 2 C pz
44 4.511165 2 C px 132 4.463223 5 C py
101 4.356356 4 C s 75 -4.352656 3 C pz
Vector 93 Occ=0.000000D+00 E= 2.605245D-01
MO Center= 3.1D-01, 9.4D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.340753 7 C s 16 16.799210 1 C py
101 9.012034 4 C s 74 8.930449 3 C py
14 7.899702 1 C s 227 7.200601 10 H s
43 -7.185168 2 C s 161 -6.958385 6 C py
132 6.799731 5 C py 315 6.046981 14 N s
Vector 94 Occ=0.000000D+00 E= 2.678354D-01
MO Center= 1.3D-01, 2.8D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.414042 14 N s 373 7.261176 16 O s
259 -6.623132 12 N py 286 5.253504 13 N s
74 -4.933996 3 C py 103 4.829017 4 C py
16 -4.792490 1 C py 344 -4.754430 15 O s
45 4.040343 2 C py 162 -3.901705 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.747475D-01
MO Center= 4.7D-01, 9.5D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.742732 7 C s 315 -9.884911 14 N s
74 -7.313808 3 C py 16 -6.346892 1 C py
160 5.805599 6 C px 73 5.581635 3 C px
43 5.390289 2 C s 101 -4.853261 4 C s
287 4.779600 13 N px 431 4.508625 18 O s
Vector 96 Occ=0.000000D+00 E= 2.786330D-01
MO Center= 4.6D-01, 5.4D-01, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.348102 7 C s 45 -7.470072 2 C py
16 -6.211692 1 C py 317 -5.925981 14 N py
402 -5.916297 17 O s 131 5.903452 5 C px
287 5.837633 13 N px 44 -5.674398 2 C px
489 -5.648067 20 O s 460 5.623074 19 O s
Vector 97 Occ=0.000000D+00 E= 2.807073D-01
MO Center= 1.7D-01, 9.4D-02, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.283389 7 C s 315 14.566095 14 N s
257 12.090177 12 N s 160 -10.980792 6 C px
45 7.371524 2 C py 16 7.146423 1 C py
14 6.868740 1 C s 287 6.862973 13 N px
43 -6.754675 2 C s 489 -6.542412 20 O s
Vector 98 Occ=0.000000D+00 E= 2.893204D-01
MO Center= 4.1D-01, 6.6D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.367828 1 C py 161 -11.615984 6 C py
315 10.500542 14 N s 460 -8.248594 19 O s
317 7.812929 14 N py 188 -7.632046 7 C s
257 7.463959 12 N s 43 -7.423422 2 C s
74 6.809073 3 C py 132 6.387934 5 C py
Vector 99 Occ=0.000000D+00 E= 2.927321D-01
MO Center= -1.2D-01, 4.1D-01, 2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.890461 7 C s 257 -9.723456 12 N s
15 -8.684542 1 C px 102 7.464249 4 C px
14 -6.222013 1 C s 160 6.019678 6 C px
344 6.001328 15 O s 161 -5.940476 6 C py
131 -5.150366 5 C px 101 -4.925386 4 C s
Vector 100 Occ=0.000000D+00 E= 2.995252D-01
MO Center= 8.5D-02, 8.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.468545 7 C s 16 -13.930117 1 C py
315 -10.232355 14 N s 14 -9.546780 1 C s
101 -9.260331 4 C s 17 -9.234022 1 C pz
74 -8.029921 3 C py 44 -7.525931 2 C px
43 7.271186 2 C s 162 7.193702 6 C pz
Vector 101 Occ=0.000000D+00 E= 2.999191D-01
MO Center= 1.9D-01, 3.9D-01, 1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.270928 7 C s 16 13.423975 1 C py
257 9.728021 12 N s 74 9.460184 3 C py
315 7.845657 14 N s 43 -7.777772 2 C s
161 -7.657453 6 C py 44 7.217887 2 C px
101 5.766773 4 C s 104 -5.011575 4 C pz
Vector 102 Occ=0.000000D+00 E= 3.027918D-01
MO Center= -4.6D-02, -2.6D-01, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.308755 7 C s 286 17.957021 13 N s
103 14.226829 4 C py 14 -10.138494 1 C s
17 9.709986 1 C pz 44 -9.089471 2 C px
46 -8.403388 2 C pz 257 -8.314842 12 N s
16 -8.282417 1 C py 132 -8.160124 5 C py
Vector 103 Occ=0.000000D+00 E= 3.109835D-01
MO Center= 4.3D-01, 1.5D-01, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.208799 7 C s 14 18.675216 1 C s
16 17.738333 1 C py 101 17.579947 4 C s
44 15.869951 2 C px 72 12.714392 3 C s
45 11.329482 2 C py 315 -11.303474 14 N s
160 10.534176 6 C px 190 10.497409 7 C py
Vector 104 Occ=0.000000D+00 E= 3.159731D-01
MO Center= -1.1D-03, 9.5D-02, -1.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.993285 7 C s 74 14.244215 3 C py
286 -11.231265 13 N s 101 10.480440 4 C s
14 10.072239 1 C s 287 -10.018496 13 N px
402 9.622425 17 O s 44 9.552799 2 C px
73 -9.201555 3 C px 16 8.061858 1 C py
Vector 105 Occ=0.000000D+00 E= 3.172008D-01
MO Center= 1.8D-01, 3.3D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -22.137111 6 C px 315 21.120962 14 N s
257 -18.930289 12 N s 44 -17.395193 2 C px
286 -11.571576 13 N s 15 10.597071 1 C px
45 9.144272 2 C py 161 -8.735290 6 C py
103 -8.560994 4 C py 188 -7.484037 7 C s
Vector 106 Occ=0.000000D+00 E= 3.261739D-01
MO Center= -5.2D-01, -7.1D-04, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.937034 7 C s 45 11.034138 2 C py
16 7.983615 1 C py 14 6.855141 1 C s
101 6.807674 4 C s 103 6.732174 4 C py
286 5.735819 13 N s 315 -5.552910 14 N s
190 5.086526 7 C py 257 -3.669098 12 N s
Vector 107 Occ=0.000000D+00 E= 3.267831D-01
MO Center= -5.6D-03, 1.2D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.573052 7 C s 103 -17.069668 4 C py
45 -16.732961 2 C py 257 12.826751 12 N s
286 -11.800898 13 N s 101 -11.683101 4 C s
161 -11.510286 6 C py 317 9.924204 14 N py
15 -9.911913 1 C px 17 9.761827 1 C pz
Vector 108 Occ=0.000000D+00 E= 3.324514D-01
MO Center= -1.2D-01, -2.4D-01, 9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.811726 12 N s 188 8.800728 7 C s
160 8.106792 6 C px 44 7.763394 2 C px
315 -6.823496 14 N s 287 -5.818265 13 N px
132 -5.722740 5 C py 45 -5.549155 2 C py
16 -5.377726 1 C py 15 -5.134914 1 C px
Vector 109 Occ=0.000000D+00 E= 3.398911D-01
MO Center= -2.0D-01, -7.5D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.107033 7 C s 16 -13.670154 1 C py
101 -11.898589 4 C s 257 10.511202 12 N s
103 -10.217078 4 C py 14 -9.920052 1 C s
315 9.519125 14 N s 72 -8.354205 3 C s
45 -8.288636 2 C py 286 -8.198967 13 N s
Vector 110 Occ=0.000000D+00 E= 3.416275D-01
MO Center= -1.4D-01, 6.8D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.662691 12 N s 315 6.447852 14 N s
188 -5.876848 7 C s 43 -4.181386 2 C s
16 4.059944 1 C py 44 3.557998 2 C px
17 -3.030570 1 C pz 161 -2.832288 6 C py
46 2.745931 2 C pz 160 -2.491830 6 C px
Vector 111 Occ=0.000000D+00 E= 3.463391D-01
MO Center= 3.7D-01, 4.5D-03, 2.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.566299 7 C s 16 -14.886106 1 C py
286 -13.358915 13 N s 101 -9.609795 4 C s
45 -9.403361 2 C py 44 -9.084714 2 C px
103 -8.500901 4 C py 14 -8.282504 1 C s
43 7.829077 2 C s 257 -7.082157 12 N s
Vector 112 Occ=0.000000D+00 E= 3.517266D-01
MO Center= -3.8D-02, -4.0D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.679599 2 C px 15 12.268358 1 C px
188 -11.769918 7 C s 45 10.996801 2 C py
160 -9.733050 6 C px 257 -9.018835 12 N s
103 6.092809 4 C py 227 -5.365604 10 H s
190 5.122764 7 C py 46 -4.868393 2 C pz
Vector 113 Occ=0.000000D+00 E= 3.580158D-01
MO Center= 1.3D-01, 4.0D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.577353 7 C s 286 7.515036 13 N s
45 7.477186 2 C py 101 7.036969 4 C s
16 6.239034 1 C py 14 5.980134 1 C s
103 5.791590 4 C py 44 5.391617 2 C px
17 -4.552797 1 C pz 162 3.903528 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.667673D-01
MO Center= 1.5D-01, 1.0D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.163527 3 C px 162 5.795176 6 C pz
16 4.752406 1 C py 17 -4.658610 1 C pz
286 -4.342048 13 N s 287 3.801670 13 N px
102 -3.574041 4 C px 431 3.391873 18 O s
74 -3.278152 3 C py 132 3.275574 5 C py
Vector 115 Occ=0.000000D+00 E= 3.674458D-01
MO Center= 1.4D-01, 4.9D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.039710 7 C s 16 16.276853 1 C py
101 11.908818 4 C s 14 10.202969 1 C s
15 8.965866 1 C px 72 8.129396 3 C s
74 7.991914 3 C py 43 -7.156599 2 C s
102 -5.837825 4 C px 190 5.579241 7 C py
Vector 116 Occ=0.000000D+00 E= 3.745170D-01
MO Center= -5.4D-01, -5.3D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.260661 7 C s 257 -7.771437 12 N s
286 -7.289154 13 N s 44 -6.965957 2 C px
101 6.193825 4 C s 15 5.248196 1 C px
72 5.054451 3 C s 16 4.871559 1 C py
14 4.618957 1 C s 131 -4.607305 5 C px
Vector 117 Occ=0.000000D+00 E= 3.785225D-01
MO Center= -3.7D-01, -8.9D-02, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.355969 7 C s 16 12.970207 1 C py
101 10.784135 4 C s 14 8.602116 1 C s
74 7.842059 3 C py 72 7.773133 3 C s
75 -6.257466 3 C pz 102 -5.204243 4 C px
43 -4.503069 2 C s 44 4.319206 2 C px
Vector 118 Occ=0.000000D+00 E= 3.796818D-01
MO Center= 1.0D+00, -2.2D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.327678 7 C s 14 -18.096549 1 C s
101 -17.542937 4 C s 16 -16.470742 1 C py
45 -13.602284 2 C py 72 -11.009448 3 C s
190 -9.791106 7 C py 315 9.305260 14 N s
17 7.262755 1 C pz 130 -7.185824 5 C s
Vector 119 Occ=0.000000D+00 E= 3.867408D-01
MO Center= -1.2D-01, 8.2D-02, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.843251 7 C s 16 -9.940538 1 C py
74 -9.242931 3 C py 132 7.950899 5 C py
101 -7.677778 4 C s 46 -7.674974 2 C pz
315 -7.045516 14 N s 287 5.857341 13 N px
75 5.780878 3 C pz 103 -5.735437 4 C py
Vector 120 Occ=0.000000D+00 E= 3.955929D-01
MO Center= -3.7D-01, -1.7D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.131382 7 C s 103 11.848215 4 C py
160 11.202190 6 C px 132 -11.147726 5 C py
161 10.626675 6 C py 16 -9.769883 1 C py
15 -9.576704 1 C px 74 -9.134824 3 C py
14 -8.179536 1 C s 72 -7.938045 3 C s
Vector 121 Occ=0.000000D+00 E= 4.006347D-01
MO Center= -3.3D-01, -3.5D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.165682 1 C px 188 10.139819 7 C s
16 -8.836557 1 C py 257 -8.484448 12 N s
160 7.992997 6 C px 72 -6.138549 3 C s
102 5.755769 4 C px 287 -5.198605 13 N px
101 -5.060218 4 C s 131 -4.678589 5 C px
Vector 122 Occ=0.000000D+00 E= 4.091117D-01
MO Center= 4.8D-01, 2.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.973758 14 N s 45 9.524811 2 C py
188 -8.404100 7 C s 259 -8.103789 12 N py
161 6.812564 6 C py 74 -5.595472 3 C py
373 5.404699 16 O s 14 5.365950 1 C s
160 5.234884 6 C px 75 4.940218 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.130237D-01
MO Center= -6.1D-01, -1.3D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.067340 14 N py 46 -5.778733 2 C pz
287 5.773364 13 N px 260 5.405703 12 N pz
161 -5.256674 6 C py 132 5.206305 5 C py
259 5.186344 12 N py 45 -4.744192 2 C py
489 4.665870 20 O s 373 -4.635090 16 O s
Vector 124 Occ=0.000000D+00 E= 4.146053D-01
MO Center= 4.9D-01, -2.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.566525 7 C s 45 -13.405235 2 C py
14 -11.032075 1 C s 103 -10.564896 4 C py
101 -9.579497 4 C s 132 9.334445 5 C py
72 -7.206869 3 C s 161 -6.375396 6 C py
75 -5.972382 3 C pz 74 5.932884 3 C py
Vector 125 Occ=0.000000D+00 E= 4.180945D-01
MO Center= 4.1D-01, 1.6D-01, -6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.745154 7 C s 15 -13.305095 1 C px
257 -10.091358 12 N s 16 -8.760334 1 C py
160 7.865725 6 C px 131 -6.498644 5 C px
14 -6.398818 1 C s 43 6.264108 2 C s
101 -5.837538 4 C s 316 -5.143613 14 N px
Vector 126 Occ=0.000000D+00 E= 4.224095D-01
MO Center= 1.2D-01, 3.4D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.943648 1 C py 188 10.581930 7 C s
287 -9.517995 13 N px 102 8.698198 4 C px
14 -7.578116 1 C s 131 -6.562532 5 C px
431 -6.495765 18 O s 72 -6.392146 3 C s
101 -5.649783 4 C s 74 -5.467394 3 C py
Vector 127 Occ=0.000000D+00 E= 4.287135D-01
MO Center= -4.5D-01, 1.8D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.814889 12 N s 188 -8.620252 7 C s
160 7.632051 6 C px 259 7.218828 12 N py
72 6.813988 3 C s 286 -6.730195 13 N s
104 -6.318030 4 C pz 101 6.291390 4 C s
15 -5.630528 1 C px 132 -4.896808 5 C py
Vector 128 Occ=0.000000D+00 E= 4.313282D-01
MO Center= -5.7D-01, -3.7D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.267189 13 N px 15 -6.316542 1 C px
188 -5.117591 7 C s 431 5.063288 18 O s
45 4.834857 2 C py 73 4.694817 3 C px
102 -4.677146 4 C px 315 4.429045 14 N s
74 -3.940632 3 C py 402 -3.882335 17 O s
Vector 129 Occ=0.000000D+00 E= 4.335054D-01
MO Center= -2.2D-01, -8.9D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.805793 7 C s 104 6.639533 4 C pz
289 -5.554986 13 N pz 45 5.168055 2 C py
16 -4.549193 1 C py 103 4.387721 4 C py
46 -4.368594 2 C pz 132 -4.197643 5 C py
286 -3.797504 13 N s 288 -3.446910 13 N py
Vector 130 Occ=0.000000D+00 E= 4.409369D-01
MO Center= 5.6D-01, 3.8D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.428106 7 C s 16 25.195489 1 C py
101 16.423800 4 C s 14 12.180893 1 C s
43 -12.107344 2 C s 74 10.225612 3 C py
45 8.316654 2 C py 162 8.044501 6 C pz
72 7.765765 3 C s 44 7.064307 2 C px
Vector 131 Occ=0.000000D+00 E= 4.467252D-01
MO Center= 5.9D-02, 4.9D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.597335 1 C py 101 8.896554 4 C s
161 -8.403559 6 C py 17 -6.215104 1 C pz
131 -5.923474 5 C px 43 -5.797040 2 C s
257 5.601734 12 N s 72 5.391750 3 C s
216 -5.379803 9 H s 188 -5.200653 7 C s
Vector 132 Occ=0.000000D+00 E= 4.474304D-01
MO Center= 4.0D-01, -3.3D-01, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -13.123083 5 C px 44 11.677074 2 C px
160 11.504340 6 C px 287 -9.915133 13 N px
102 9.151512 4 C px 74 8.596136 3 C py
188 -8.003557 7 C s 257 7.435522 12 N s
73 -7.018907 3 C px 161 6.793232 6 C py
Vector 133 Occ=0.000000D+00 E= 4.522946D-01
MO Center= -5.2D-01, -5.4D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.433017 7 C s 16 -10.518769 1 C py
74 -8.339188 3 C py 286 6.715633 13 N s
160 -6.429362 6 C px 101 -6.379592 4 C s
72 -6.199870 3 C s 162 5.512821 6 C pz
104 5.291717 4 C pz 431 -4.684508 18 O s
Vector 134 Occ=0.000000D+00 E= 4.538277D-01
MO Center= -1.7D-01, 1.1D+00, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.464708 7 C s 14 -13.084176 1 C s
101 -12.457330 4 C s 16 -12.331295 1 C py
45 -11.041522 2 C py 44 -10.995353 2 C px
73 8.746159 3 C px 259 8.577847 12 N py
344 8.026269 15 O s 46 -7.719625 2 C pz
Vector 135 Occ=0.000000D+00 E= 4.562229D-01
MO Center= 4.7D-01, 1.1D+00, -9.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.829139 7 C s 15 14.060992 1 C px
16 12.251756 1 C py 317 -10.124662 14 N py
101 9.759629 4 C s 14 9.255760 1 C s
160 -8.651983 6 C px 316 7.819576 14 N px
460 7.756285 19 O s 489 -7.366297 20 O s
Vector 136 Occ=0.000000D+00 E= 4.592898D-01
MO Center= -2.6D-03, -6.3D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.800857 2 C px 15 -9.596697 1 C px
160 9.173780 6 C px 45 -6.523706 2 C py
316 -6.044458 14 N px 73 -4.528724 3 C px
258 -4.459463 12 N px 162 4.033836 6 C pz
288 -3.959789 13 N py 75 -3.844497 3 C pz
Vector 137 Occ=0.000000D+00 E= 4.702956D-01
MO Center= 6.2D-02, 7.3D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.011408 1 C py 45 11.802192 2 C py
74 -11.632911 3 C py 46 -10.819619 2 C pz
103 10.711576 4 C py 17 9.557741 1 C pz
161 8.904130 6 C py 132 -8.324516 5 C py
257 -7.407582 12 N s 227 -6.867762 10 H s
Vector 138 Occ=0.000000D+00 E= 4.711449D-01
MO Center= -1.7D-01, 2.7D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.794803 7 C s 45 13.586329 2 C py
101 10.181083 4 C s 16 9.234682 1 C py
14 8.505795 1 C s 131 -6.269572 5 C px
259 -5.954566 12 N py 190 5.711704 7 C py
160 5.257889 6 C px 103 5.156430 4 C py
Vector 139 Occ=0.000000D+00 E= 4.770834D-01
MO Center= 7.6D-02, -4.4D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.476388 7 C s 16 -10.229229 1 C py
14 -7.190901 1 C s 316 -7.049686 14 N px
257 -6.966768 12 N s 101 -6.752731 4 C s
132 -6.458502 5 C py 402 6.432091 17 O s
74 -6.235531 3 C py 44 -6.172283 2 C px
Vector 140 Occ=0.000000D+00 E= 4.803374D-01
MO Center= 3.4D-01, -6.8D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -16.642366 4 C py 132 16.251916 5 C py
161 -14.053570 6 C py 74 11.107322 3 C py
317 10.997490 14 N py 45 -8.133389 2 C py
288 7.258138 13 N py 489 6.105211 20 O s
259 6.076786 12 N py 188 5.692579 7 C s
Vector 141 Occ=0.000000D+00 E= 4.882869D-01
MO Center= -3.9D-01, 2.4D-01, 7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 8.492828 14 N py 15 -8.185837 1 C px
45 7.885129 2 C py 161 -7.866824 6 C py
257 -7.527185 12 N s 259 -7.476842 12 N py
373 5.499491 16 O s 39 -4.971608 2 C s
132 4.740623 5 C py 68 4.732439 3 C s
Vector 142 Occ=0.000000D+00 E= 4.922430D-01
MO Center= 1.8D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.273509 4 C py 288 -10.220353 13 N py
74 -8.864253 3 C py 132 -8.023867 5 C py
431 -7.714201 18 O s 97 6.674160 4 C s
44 -6.591517 2 C px 131 -6.199177 5 C px
317 -6.154199 14 N py 161 6.011313 6 C py
Vector 143 Occ=0.000000D+00 E= 4.974384D-01
MO Center= -9.5D-01, 9.5D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.485562 7 C s 15 11.454967 1 C px
160 -8.445721 6 C px 402 -6.575094 17 O s
259 6.227266 12 N py 191 -5.996481 7 C pz
286 5.929546 13 N s 10 5.772641 1 C s
102 -5.360572 4 C px 287 5.143116 13 N px
Vector 144 Occ=0.000000D+00 E= 5.020558D-01
MO Center= -2.3D-02, -6.2D-02, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -14.005364 2 C px 287 12.541683 13 N px
74 -11.301782 3 C py 102 -10.430880 4 C px
15 9.331284 1 C px 73 8.949765 3 C px
315 -6.951579 14 N s 402 -6.940838 17 O s
160 -6.694867 6 C px 431 6.569397 18 O s
center of mass
--------------
x = 0.05553414 y = -0.02646008 z = 0.03398044
moments of inertia (a.u.)
------------------
3796.710785886703 -135.252589603133 -659.791836436453
-135.252589603133 3574.082739834707 204.661325615041
-659.791836436453 204.661325615041 6611.664152727604
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.388112 -3.130775 -3.130775 5.873439
1 0 1 0 0.836318 -0.937617 -0.937617 2.711551
1 0 0 1 -0.216096 -1.205810 -1.205810 2.195524
2 2 0 0 -104.298481 -864.406797 -864.406797 1624.515113
2 1 1 0 0.112690 -37.730697 -37.730697 75.574084
2 1 0 1 -4.847382 -172.107176 -172.107176 339.366971
2 0 2 0 -102.418656 -936.764928 -936.764928 1771.111200
2 0 1 1 0.079529 53.480378 53.480378 -106.881228
2 0 0 2 -75.110854 -138.188180 -138.188180 201.265507
Line search:
step= 1.00 grad=-1.9D-05 hess= 2.6D-06 energy= -960.261391 mode=downhill
new step= 3.78 predicted energy= -960.261411
--------
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 C 6.0000 0.20841138 1.37228141 -0.04922826
2 C 6.0000 -0.99431094 0.69854124 -0.19137339
3 C 6.0000 -1.13536971 -0.78747619 -0.35237842
4 C 6.0000 0.05839724 -1.46441522 0.20226815
5 C 6.0000 1.23319283 -0.82674833 0.39622321
6 C 6.0000 1.34789995 0.56652864 0.22964657
7 C 6.0000 0.32851619 2.84990991 -0.27995938
8 H 1.0000 1.25717700 3.06306779 -0.80317277
9 H 1.0000 0.37317016 3.39311300 0.66534589
10 H 1.0000 -0.52409571 3.22458798 -0.83627447
11 H 1.0000 2.09325703 -1.38217392 0.73673252
12 N 7.0000 -2.22713464 1.37927384 -0.34286941
13 N 7.0000 -0.04221876 -2.85582281 0.50953406
14 N 7.0000 2.64753512 1.09998257 0.45562792
15 O 8.0000 -3.16325396 0.74405219 -0.85260740
16 O 8.0000 -2.37080374 2.53635077 0.05098624
17 O 8.0000 0.96514405 -3.47034229 0.85060185
18 O 8.0000 -1.15098886 -3.37659684 0.43351921
19 O 8.0000 2.79038600 2.30974223 0.64331015
20 O 8.0000 3.59989300 0.31978800 0.47806685
21 O 8.0000 -1.26784382 -1.15464535 -1.73370033
22 H 1.0000 -2.13766036 -0.82506972 -1.98503313
23 H 1.0000 -2.03160711 -1.12805259 0.16919113
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.3254401233
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0059194543 2.6985783697 1.8811100399
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.90061E-07
Largest S eigenvalue : 5.83578E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.90D-07 9.29D-07 1.04D-06 1.22D-06 2.98D-06 5.84D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 139468.3
Time prior to 1st pass: 139468.3
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 685008
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2594025255 -2.23D+03 3.80D-04 1.33D-02139831.0
d= 0,ls=0.0,diis 2 -960.2613408757 -1.94D-03 4.85D-05 2.05D-04140192.7
d= 0,ls=0.0,diis 3 -960.2613675249 -2.66D-05 2.10D-05 1.31D-04140554.0
d= 0,ls=0.0,diis 4 -960.2613739920 -6.47D-06 1.11D-05 6.59D-05140915.4
d= 0,ls=0.0,diis 5 -960.2613797244 -5.73D-06 3.79D-06 8.40D-06141277.0
d= 0,ls=0.0,diis 6 -960.2613804997 -7.75D-07 1.60D-06 4.80D-07141638.9
Total DFT energy = -960.261380499653
One electron energy = -3858.965161670849
Coulomb energy = 1746.591750883300
Exchange-Corr. energy = -120.213409835411
Nuclear repulsion energy = 1272.325440123308
Numeric. integr. density = 125.999942795816
Total iterative time = 2170.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011693D+01
MO Center= 3.3D-01, 2.8D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454898 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142296D+00
MO Center= -6.5D-01, -2.0D+00, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.342779 13 N s 423 0.231304 18 O s
394 0.226114 17 O s 249 0.194395 12 N s
Vector 19 Occ=2.000000D+00 E=-1.141955D+00
MO Center= -1.9D+00, 3.8D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.340265 12 N s 365 -0.232564 16 O s
336 -0.225384 15 O s 278 0.192885 13 N s
Vector 20 Occ=2.000000D+00 E=-1.139311D+00
MO Center= 2.9D+00, 1.2D+00, 5.0D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391134 14 N s 481 -0.262590 20 O s
452 -0.262217 19 O s 456 -0.150317 19 O s
Vector 21 Occ=2.000000D+00 E=-9.627751D-01
MO Center= -1.8D+00, 2.7D-02, -2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.284883 16 O s 336 0.275528 15 O s
369 -0.203162 16 O s 340 0.196715 15 O s
394 -0.183699 17 O s 423 0.171919 18 O s
510 0.167001 21 O s
Vector 22 Occ=2.000000D+00 E=-9.605555D-01
MO Center= -7.4D-01, -1.9D+00, 3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.303888 17 O s 423 0.303374 18 O s
398 -0.217824 17 O s 427 0.214475 18 O s
336 -0.185493 15 O s 365 0.184856 16 O s
279 -0.176420 13 N px
Vector 23 Occ=2.000000D+00 E=-9.565730D-01
MO Center= 3.0D+00, 1.2D+00, 5.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.357130 19 O s 481 0.353895 20 O s
456 -0.256293 19 O s 485 0.250254 20 O s
309 -0.193595 14 N py
Vector 24 Occ=2.000000D+00 E=-9.415315D-01
MO Center= -1.5D+00, -8.0D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.464153 21 O s 514 0.307955 21 O s
64 0.158803 3 C s 506 -0.157420 21 O s
Vector 25 Occ=2.000000D+00 E=-8.110142D-01
MO Center= 3.2D-01, 2.1D-01, 3.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.239392 6 C s 6 0.214707 1 C s
35 0.193148 2 C s 122 0.186672 5 C s
93 0.178421 4 C s
Vector 26 Occ=2.000000D+00 E=-7.506068D-01
MO Center= -3.3D-01, -3.9D-01, 8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.263943 4 C s 35 -0.207131 2 C s
6 -0.169416 1 C s 122 0.165658 5 C s
Vector 27 Occ=2.000000D+00 E=-7.376017D-01
MO Center= 4.5D-01, 2.7D-01, 9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251438 6 C s 35 0.182673 2 C s
93 0.151420 4 C s
Vector 28 Occ=2.000000D+00 E=-6.695220D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.294705 7 C s 6 0.221642 1 C s
Vector 29 Occ=2.000000D+00 E=-6.324521D-01
MO Center= 3.9D-01, -5.1D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.208048 13 N s 307 -0.170715 14 N s
122 0.167301 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098173D-01
MO Center= -2.5D-01, -3.9D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318028 3 C s 122 0.266213 5 C s
Vector 31 Occ=2.000000D+00 E=-5.745851D-01
MO Center= 1.2D-01, 9.2D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.280163 7 C s 6 0.218784 1 C s
278 0.150440 13 N s
Vector 32 Occ=2.000000D+00 E=-4.990718D-01
MO Center= -4.0D-01, 1.0D+00, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.223166 12 N s 340 0.201623 15 O s
336 0.187851 15 O s 307 0.184351 14 N s
369 0.169418 16 O s 365 0.165472 16 O s
35 0.158305 2 C s 485 -0.156892 20 O s
481 -0.154161 20 O s 151 -0.153432 6 C s
Vector 33 Occ=2.000000D+00 E=-4.904243D-01
MO Center= 2.0D-01, -1.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.180622 13 N s 456 -0.169589 19 O s
307 0.164115 14 N s 93 0.163786 4 C s
452 -0.159339 19 O s
Vector 34 Occ=2.000000D+00 E=-4.674752D-01
MO Center= 2.2D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.188806 17 O s 427 -0.187899 18 O s
188 -0.187861 7 C s 394 -0.179830 17 O s
423 -0.176048 18 O s 278 0.173097 13 N s
280 -0.169113 13 N py 424 0.150416 18 O px
Vector 35 Occ=2.000000D+00 E=-4.521417D-01
MO Center= -4.8D-01, 1.7D-01, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.174484 7 C s
Vector 36 Occ=2.000000D+00 E=-4.405147D-01
MO Center= 1.2D+00, 3.5D-01, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.371723 7 C s 16 -0.243247 1 C py
310 -0.233846 14 N pz 101 -0.156058 4 C s
14 -0.154314 1 C s
Vector 37 Occ=2.000000D+00 E=-4.348412D-01
MO Center= -9.1D-01, -8.4D-01, 1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.228130 13 N pz 252 0.202058 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.280004D-01
MO Center= 5.1D-01, 7.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.198597 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.248006D-01
MO Center= 4.0D-01, -2.3D-01, 2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.152598 14 N px
Vector 40 Occ=2.000000D+00 E=-4.226334D-01
MO Center= -2.8D-01, 3.8D-02, -1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.261695 7 C s 340 0.175256 15 O s
250 0.168428 12 N px 16 0.152389 1 C py
Vector 41 Occ=2.000000D+00 E=-4.133982D-01
MO Center= 3.0D-02, -5.4D-01, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.169234 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089181D-01
MO Center= -1.2D+00, -5.6D-01, -2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.176905 3 C s 251 -0.160262 12 N py
Vector 43 Occ=2.000000D+00 E=-4.062592D-01
MO Center= 7.9D-01, -6.5D-01, 3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.144235 14 N py 427 -0.142551 18 O s
456 -0.138453 19 O s
Vector 44 Occ=2.000000D+00 E=-3.838250D-01
MO Center= 6.4D-01, 5.2D-01, 9.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.143013 1 C s 182 0.142568 7 C py
124 0.133138 5 C py
Vector 45 Occ=2.000000D+00 E=-3.753403D-01
MO Center= -4.6D-01, 3.6D-02, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.146925 3 C py
Vector 46 Occ=2.000000D+00 E=-3.316829D-01
MO Center= 3.5D-01, 2.5D+00, -3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.242350 7 C pz 215 -0.211275 9 H s
179 -0.166179 7 C pz 187 -0.159187 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.201522D-01
MO Center= -2.4D-02, 1.5D-01, -4.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.156136 21 O pz 181 0.152112 7 C px
123 0.151143 5 C px
Vector 48 Occ=2.000000D+00 E=-3.050739D-01
MO Center= 5.8D-02, 1.2D+00, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.206360 1 C py 182 0.169868 7 C py
188 -0.160562 7 C s
Vector 49 Occ=2.000000D+00 E=-2.937297D-01
MO Center= 1.6D-01, 1.3D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.177043 7 C px 225 0.172011 10 H s
Vector 50 Occ=2.000000D+00 E=-2.667107D-01
MO Center= -5.4D-01, -4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175695 21 O s 511 -0.168026 21 O px
Vector 51 Occ=2.000000D+00 E=-2.488726D-01
MO Center= 3.8D-01, -1.4D-02, -4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.185321 5 C pz 154 0.179806 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.208062D-01
MO Center= -5.1D-01, 5.1D-01, -7.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.188257 16 O px 370 0.174401 16 O px
257 -0.164140 12 N s 337 0.164080 15 O px
453 -0.158765 19 O px
Vector 53 Occ=2.000000D+00 E=-2.119011D-01
MO Center= -1.1D+00, -9.7D-01, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.208442 17 O py 400 -0.188019 17 O py
339 0.173683 15 O pz 368 -0.173637 16 O pz
425 -0.167938 18 O py 343 0.161965 15 O pz
372 -0.157770 16 O pz 429 -0.154356 18 O py
Vector 54 Occ=2.000000D+00 E=-2.101655D-01
MO Center= -1.1D+00, 1.9D-02, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.226940 12 N s 188 0.205220 7 C s
368 -0.181788 16 O pz 44 0.172811 2 C px
372 -0.170293 16 O pz 339 0.167869 15 O pz
45 -0.166512 2 C py 343 0.155616 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078646D-01
MO Center= -4.4D-01, -2.5D+00, 3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.271621 17 O pz 401 0.247225 17 O pz
426 -0.243479 18 O pz 430 -0.221101 18 O pz
44 -0.186940 2 C px 393 0.182939 17 O pz
188 0.165768 7 C s 422 -0.163233 18 O pz
257 -0.157344 12 N s
Vector 56 Occ=2.000000D+00 E=-2.067531D-01
MO Center= 2.3D+00, 7.9D-01, 4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.265748 14 N s 484 -0.264723 20 O pz
488 -0.242316 20 O pz 455 0.205399 19 O pz
188 0.197980 7 C s 459 0.190658 19 O pz
480 -0.178336 20 O pz 160 0.172915 6 C px
Vector 57 Occ=2.000000D+00 E=-2.031337D-01
MO Center= 1.6D+00, 9.1D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.208707 19 O pz 459 0.191315 19 O pz
188 0.175689 7 C s 482 0.175538 20 O px
484 -0.168992 20 O pz 486 0.158057 20 O px
488 -0.154310 20 O pz 483 0.151207 20 O py
Vector 58 Occ=2.000000D+00 E=-1.932491D-01
MO Center= -9.6D-01, -9.9D-01, -3.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.188817 18 O py 366 0.184541 16 O px
429 -0.178388 18 O py 370 0.174350 16 O px
Vector 59 Occ=2.000000D+00 E=-1.906184D-01
MO Center= -1.6D+00, 7.4D-01, -3.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.234769 16 O px 370 0.229179 16 O px
338 0.224820 15 O py 342 0.204531 15 O py
362 0.159117 16 O px 512 0.158485 21 O py
334 0.154163 15 O py
Vector 60 Occ=2.000000D+00 E=-1.830892D-01
MO Center= -2.2D-01, -1.7D+00, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.200017 13 N px 396 -0.192749 17 O py
400 -0.192419 17 O py 429 0.183381 18 O py
425 0.180123 18 O py 395 -0.168001 17 O px
431 0.166872 18 O s 132 0.160575 5 C py
402 -0.154150 17 O s
Vector 61 Occ=2.000000D+00 E=-1.814216D-01
MO Center= 2.1D+00, 9.7D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.280384 19 O px 457 0.273421 19 O px
483 -0.243259 20 O py 487 -0.215745 20 O py
449 0.190173 19 O px 460 -0.180328 19 O s
317 0.174481 14 N py 479 -0.167015 20 O py
Vector 62 Occ=2.000000D+00 E=-1.742792D-01
MO Center= -3.5D-01, -1.4D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 0.182442 21 O py 512 0.179735 21 O py
38 0.175521 2 C pz 9 0.170126 1 C pz
96 -0.157786 4 C pz 188 0.150988 7 C s
Vector 63 Occ=2.000000D+00 E=-1.098752D-01
MO Center= 1.8D-01, 7.1D-02, 7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219537 6 C pz 158 0.214981 6 C pz
38 -0.194922 2 C pz 42 -0.187358 2 C pz
96 -0.169573 4 C pz 100 -0.163645 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.810769D-02
MO Center= -7.7D-01, 4.7D-02, 3.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.218594 12 N pz 13 0.217521 1 C pz
252 -0.194313 12 N pz 9 0.190605 1 C pz
227 -0.172033 10 H s 129 -0.170273 5 C pz
285 0.170120 13 N pz 372 0.165572 16 O pz
343 0.160354 15 O pz 281 0.153232 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.131216D-02
MO Center= 1.3D+00, -8.5D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.855443 7 C s 16 -0.543761 1 C py
74 -0.348738 3 C py 101 -0.348671 4 C s
14 -0.288914 1 C s 314 0.281320 14 N pz
547 -0.276455 23 H s 310 0.246046 14 N pz
43 0.239225 2 C s 45 -0.221931 2 C py
Vector 66 Occ=0.000000D+00 E= 8.332382D-02
MO Center= -6.3D-02, -6.8D-02, -8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.709461 3 C pz 227 0.672604 10 H s
537 0.671803 22 H s 104 -0.565696 4 C pz
44 0.554569 2 C px 189 0.388954 7 C px
257 0.377479 12 N s 547 -0.355918 23 H s
15 -0.304231 1 C px 74 -0.286862 3 C py
Vector 67 Occ=0.000000D+00 E= 9.806412D-02
MO Center= 1.1D-01, 3.1D+00, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.276345 7 C s 101 -3.759336 4 C s
14 -3.322709 1 C s 45 -3.290273 2 C py
16 -3.258016 1 C py 43 3.020343 2 C s
74 -2.870416 3 C py 44 -2.589099 2 C px
217 -1.880591 9 H s 227 -1.831867 10 H s
Vector 68 Occ=0.000000D+00 E= 1.119531D-01
MO Center= -1.5D+00, 1.5D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.789291 7 C s 101 6.010223 4 C s
14 5.629093 1 C s 72 4.797272 3 C s
16 4.068350 1 C py 547 -3.977351 23 H s
73 -3.724860 3 C px 102 -3.013138 4 C px
45 2.730856 2 C py 130 2.630348 5 C s
Vector 69 Occ=0.000000D+00 E= 1.192579D-01
MO Center= -8.5D-02, 1.2D+00, 4.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.032239 7 C s 217 -3.640761 9 H s
227 3.090246 10 H s 237 -2.717388 11 H s
191 2.283141 7 C pz 101 -2.013990 4 C s
75 1.927896 3 C pz 131 1.825020 5 C px
537 1.748828 22 H s 74 -1.697032 3 C py
Vector 70 Occ=0.000000D+00 E= 1.248348D-01
MO Center= 1.7D+00, 2.2D-01, 4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.645636 11 H s 188 -4.246692 7 C s
131 3.932105 5 C px 132 -3.012820 5 C py
217 2.866757 9 H s 207 -2.830964 8 H s
103 2.379203 4 C py 286 2.340547 13 N s
547 2.191231 23 H s 133 1.815346 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.370985D-01
MO Center= -1.6D+00, 4.5D-01, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.088094 10 H s 547 -4.087354 23 H s
75 3.611529 3 C pz 16 -2.837184 1 C py
188 2.796263 7 C s 74 -2.505320 3 C py
217 2.405873 9 H s 537 2.367855 22 H s
104 -2.036928 4 C pz 46 -1.686901 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.408384D-01
MO Center= 3.6D-01, 1.7D+00, -8.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.024054 10 H s 207 -4.710812 8 H s
237 4.144527 11 H s 547 -3.834314 23 H s
189 3.161426 7 C px 73 -2.970843 3 C px
131 -2.902704 5 C px 188 -2.550141 7 C s
132 2.305064 5 C py 16 2.166935 1 C py
Vector 73 Occ=0.000000D+00 E= 1.453733D-01
MO Center= -3.7D-01, 6.9D-01, -4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.717551 9 H s 227 -3.031388 10 H s
191 -2.497305 7 C pz 188 -2.111639 7 C s
207 -1.838350 8 H s 17 1.788381 1 C pz
75 1.734895 3 C pz 44 1.551702 2 C px
537 1.383278 22 H s 46 -1.380453 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.518349D-01
MO Center= 1.2D-01, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.669862 7 C s 257 7.527427 12 N s
44 7.172782 2 C px 16 5.858441 1 C py
315 5.579952 14 N s 43 -5.512966 2 C s
14 4.445638 1 C s 101 4.233973 4 C s
190 4.186925 7 C py 45 3.471598 2 C py
Vector 75 Occ=0.000000D+00 E= 1.669415D-01
MO Center= 2.5D-01, -1.7D+00, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.321278 13 N s 103 9.208970 4 C py
161 3.785998 6 C py 45 3.675007 2 C py
237 2.705931 11 H s 72 -2.311728 3 C s
132 -2.212381 5 C py 131 -2.155566 5 C px
97 -2.139548 4 C s 160 2.120098 6 C px
Vector 76 Occ=0.000000D+00 E= 1.782469D-01
MO Center= 9.4D-01, 2.0D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.799927 7 C s 16 8.665457 1 C py
101 8.209205 4 C s 14 7.465680 1 C s
44 5.720875 2 C px 315 -5.288370 14 N s
72 4.946061 3 C s 190 4.678073 7 C py
160 4.576880 6 C px 74 4.337176 3 C py
Vector 77 Occ=0.000000D+00 E= 1.817444D-01
MO Center= -1.9D-01, 2.2D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.837942 7 C s 160 -10.852500 6 C px
16 10.813634 1 C py 257 -9.550914 12 N s
45 8.991798 2 C py 14 8.730327 1 C s
101 8.570658 4 C s 44 -8.131413 2 C px
15 8.054389 1 C px 102 -6.796737 4 C px
Vector 78 Occ=0.000000D+00 E= 1.865082D-01
MO Center= -4.0D-02, 8.9D-01, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.835991 7 C s 16 8.154730 1 C py
101 7.287184 4 C s 44 6.996649 2 C px
14 6.845700 1 C s 45 4.637042 2 C py
190 4.262756 7 C py 160 3.755674 6 C px
74 3.725953 3 C py 315 -3.498738 14 N s
Vector 79 Occ=0.000000D+00 E= 1.942874D-01
MO Center= 2.8D-01, 3.8D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.841034 7 C s 14 -11.493564 1 C s
101 -11.032674 4 C s 16 -9.783087 1 C py
190 -7.437634 7 C py 45 -7.324068 2 C py
286 6.671978 13 N s 72 -6.385178 3 C s
46 -6.373426 2 C pz 17 6.226190 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.976219D-01
MO Center= 5.5D-02, 9.9D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.807041 4 C py 191 2.975362 7 C pz
460 -2.883476 19 O s 547 -2.794136 23 H s
315 2.743208 14 N s 237 -2.648973 11 H s
16 -2.570770 1 C py 286 -2.360850 13 N s
373 -2.325570 16 O s 227 2.195154 10 H s
Vector 81 Occ=0.000000D+00 E= 2.090897D-01
MO Center= -8.2D-01, 8.8D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.842566 3 C px 14 -5.896536 1 C s
101 -5.856387 4 C s 188 5.630452 7 C s
72 -5.591059 3 C s 207 4.764105 8 H s
547 4.573805 23 H s 130 -3.839902 5 C s
46 3.808641 2 C pz 190 -3.765807 7 C py
Vector 82 Occ=0.000000D+00 E= 2.156341D-01
MO Center= -1.3D+00, 1.0D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -7.425945 23 H s 73 -7.298641 3 C px
207 4.083537 8 H s 189 -3.941667 7 C px
286 3.920498 13 N s 15 3.466561 1 C px
257 3.449582 12 N s 74 -3.002890 3 C py
160 -2.731056 6 C px 103 2.411751 4 C py
Vector 83 Occ=0.000000D+00 E= 2.173996D-01
MO Center= 2.8D-02, 1.2D+00, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.718754 7 C s 74 10.695639 3 C py
101 10.434764 4 C s 16 9.773688 1 C py
14 8.922146 1 C s 44 6.471015 2 C px
43 -6.401833 2 C s 72 5.803519 3 C s
217 5.094764 9 H s 286 -4.583309 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206788D-01
MO Center= -4.2D-01, 2.9D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.936855 7 C s 102 8.942146 4 C px
257 8.304113 12 N s 14 -8.190657 1 C s
101 -8.187446 4 C s 160 8.107268 6 C px
45 -7.351550 2 C py 315 -7.344093 14 N s
72 -6.805348 3 C s 16 -6.088407 1 C py
Vector 85 Occ=0.000000D+00 E= 2.233316D-01
MO Center= 4.8D-01, 8.9D-01, -7.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.045326 2 C px 188 9.016230 7 C s
257 -8.864098 12 N s 315 6.148320 14 N s
344 5.521503 15 O s 227 -4.577508 10 H s
160 -4.510071 6 C px 489 -4.406228 20 O s
46 -3.630019 2 C pz 15 3.547415 1 C px
Vector 86 Occ=0.000000D+00 E= 2.304319D-01
MO Center= 1.5D+00, -8.0D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.301424 11 H s 131 7.283855 5 C px
103 5.289468 4 C py 132 -5.280103 5 C py
133 4.828491 5 C pz 73 4.827361 3 C px
286 3.641633 13 N s 162 -2.870888 6 C pz
130 2.493846 5 C s 373 -2.218612 16 O s
Vector 87 Occ=0.000000D+00 E= 2.359634D-01
MO Center= 4.2D-01, 1.1D+00, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.353493 7 C s 101 -12.669645 4 C s
14 -12.442876 1 C s 16 -12.251864 1 C py
74 -9.308674 3 C py 190 -8.470066 7 C py
227 8.395073 10 H s 72 -8.268739 3 C s
15 -7.740126 1 C px 45 -6.890522 2 C py
Vector 88 Occ=0.000000D+00 E= 2.402487D-01
MO Center= 6.1D-01, 1.5D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.404514 7 C s 237 -5.780047 11 H s
131 5.215758 5 C px 14 4.770621 1 C s
286 4.600270 13 N s 489 -4.172162 20 O s
373 4.147167 16 O s 45 3.807280 2 C py
315 3.557806 14 N s 191 -3.193584 7 C pz
Vector 89 Occ=0.000000D+00 E= 2.442862D-01
MO Center= -4.8D-01, -7.7D-01, 3.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.056943 7 C s 257 7.864850 12 N s
344 -7.372658 15 O s 45 5.181489 2 C py
44 4.910128 2 C px 101 4.618514 4 C s
431 -4.593051 18 O s 14 4.391690 1 C s
16 4.241299 1 C py 258 -4.073094 12 N px
Vector 90 Occ=0.000000D+00 E= 2.476740D-01
MO Center= -5.4D-01, -2.9D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.524673 7 C s 75 -12.166277 3 C pz
16 11.376533 1 C py 74 9.182091 3 C py
101 7.095802 4 C s 286 6.057470 13 N s
46 5.874928 2 C pz 547 5.862130 23 H s
315 5.731270 14 N s 15 5.389026 1 C px
Vector 91 Occ=0.000000D+00 E= 2.508522D-01
MO Center= 2.9D-01, -1.4D-01, -3.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.769923 7 C s 45 17.263480 2 C py
286 14.678956 13 N s 103 12.290833 4 C py
101 11.395289 4 C s 14 10.639838 1 C s
315 -9.583988 14 N s 257 -8.670237 12 N s
190 8.350766 7 C py 16 6.382204 1 C py
Vector 92 Occ=0.000000D+00 E= 2.578123D-01
MO Center= 6.2D-02, 9.9D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.896742 7 C s 207 7.699209 8 H s
16 -7.002811 1 C py 189 -6.030188 7 C px
257 -5.959056 12 N s 46 -5.565759 2 C pz
132 -4.831660 5 C py 101 -4.534042 4 C s
75 4.465242 3 C pz 44 -4.438022 2 C px
Vector 93 Occ=0.000000D+00 E= 2.610138D-01
MO Center= 2.7D-01, 1.0D+00, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.549475 7 C s 16 -16.151771 1 C py
101 -8.760923 4 C s 74 -8.731730 3 C py
14 -7.598930 1 C s 43 7.191381 2 C s
227 -7.188995 10 H s 161 6.784547 6 C py
315 -6.363911 14 N s 132 -6.282386 5 C py
Vector 94 Occ=0.000000D+00 E= 2.680273D-01
MO Center= 1.3D-01, 3.0D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -7.157990 14 N s 373 -6.861742 16 O s
259 6.265188 12 N py 16 5.715878 1 C py
286 -5.427968 13 N s 74 5.388517 3 C py
103 -5.080547 4 C py 344 4.431577 15 O s
45 -3.971746 2 C py 132 3.901280 5 C py
Vector 95 Occ=0.000000D+00 E= 2.744704D-01
MO Center= 3.7D-01, 9.1D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.950633 7 C s 315 -9.543962 14 N s
74 -7.649498 3 C py 16 -6.393324 1 C py
160 6.068471 6 C px 43 5.364189 2 C s
73 5.315902 3 C px 15 -4.931212 1 C px
101 -4.778862 4 C s 287 4.305972 13 N px
Vector 96 Occ=0.000000D+00 E= 2.788511D-01
MO Center= 4.7D-01, 6.4D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.293673 7 C s 45 -8.366356 2 C py
16 -7.382305 1 C py 44 -6.519206 2 C px
460 6.182212 19 O s 101 -5.950529 4 C s
317 -5.851179 14 N py 14 -5.783051 1 C s
287 5.265912 13 N px 190 -5.249755 7 C py
Vector 97 Occ=0.000000D+00 E= 2.805106D-01
MO Center= 2.7D-01, 3.4D-03, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.661482 7 C s 315 -14.590617 14 N s
257 -12.320668 12 N s 160 11.489333 6 C px
287 -7.615312 13 N px 489 7.338423 20 O s
402 7.011235 17 O s 43 6.596684 2 C s
16 -6.537393 1 C py 45 -6.331161 2 C py
Vector 98 Occ=0.000000D+00 E= 2.887408D-01
MO Center= 3.8D-01, 6.7D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -11.572255 6 C py 16 11.333809 1 C py
315 9.670972 14 N s 460 -7.760521 19 O s
317 7.505048 14 N py 43 -6.885369 2 C s
257 6.677167 12 N s 74 6.550819 3 C py
132 6.263387 5 C py 188 -5.979939 7 C s
Vector 99 Occ=0.000000D+00 E= 2.930139D-01
MO Center= -1.5D-01, 4.0D-01, 1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.092153 7 C s 257 10.334374 12 N s
15 8.589871 1 C px 102 -7.769674 4 C px
160 -6.284953 6 C px 14 6.213670 1 C s
344 -6.186218 15 O s 16 5.346625 1 C py
131 5.294433 5 C px 101 5.217889 4 C s
Vector 100 Occ=0.000000D+00 E= 2.992040D-01
MO Center= 7.2D-02, 6.3D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.031708 7 C s 16 -12.878820 1 C py
315 -9.586615 14 N s 14 -9.284016 1 C s
101 -8.906421 4 C s 17 -8.200858 1 C pz
74 -7.442997 3 C py 44 -7.316601 2 C px
43 6.916571 2 C s 162 6.431390 6 C pz
Vector 101 Occ=0.000000D+00 E= 2.998529D-01
MO Center= 1.7D-01, 5.2D-01, -5.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.554696 7 C s 16 15.030893 1 C py
74 10.626874 3 C py 257 10.132816 12 N s
43 -8.735636 2 C s 315 8.627823 14 N s
44 8.153108 2 C px 161 -8.040474 6 C py
101 7.211364 4 C s 104 -5.502934 4 C pz
Vector 102 Occ=0.000000D+00 E= 3.025066D-01
MO Center= -1.8D-02, -2.4D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.156549 7 C s 286 -17.075771 13 N s
103 -13.706882 4 C py 17 -10.450046 1 C pz
14 9.266585 1 C s 46 8.861155 2 C pz
44 8.716843 2 C px 257 8.229309 12 N s
132 7.811421 5 C py 16 7.261590 1 C py
Vector 103 Occ=0.000000D+00 E= 3.109392D-01
MO Center= 3.6D-01, 1.8D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.867126 7 C s 14 -19.623409 1 C s
101 -18.606967 4 C s 16 -18.194099 1 C py
44 -15.672712 2 C px 72 -13.145242 3 C s
45 -11.895235 2 C py 190 -10.995045 7 C py
315 10.371444 14 N s 160 -9.449525 6 C px
Vector 104 Occ=0.000000D+00 E= 3.164138D-01
MO Center= 5.8D-02, -1.0D-02, -1.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.229218 7 C s 74 -13.782089 3 C py
286 11.195061 13 N s 287 10.665910 13 N px
402 -10.005268 17 O s 101 -9.357807 4 C s
73 9.280961 3 C px 14 -8.859052 1 C s
44 -7.646791 2 C px 373 7.519319 16 O s
Vector 105 Occ=0.000000D+00 E= 3.171098D-01
MO Center= 1.7D-01, 3.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 22.512791 6 C px 315 -21.448167 14 N s
257 19.551924 12 N s 44 18.181827 2 C px
286 11.042068 13 N s 15 -10.716624 1 C px
45 -9.143197 2 C py 161 8.592645 6 C py
103 8.251531 4 C py 460 6.793994 19 O s
Vector 106 Occ=0.000000D+00 E= 3.256119D-01
MO Center= -6.5D-01, -3.0D-02, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.842630 7 C s 44 -4.769992 2 C px
16 -4.512671 1 C py 132 -3.738068 5 C py
75 -3.630292 3 C pz 162 3.615676 6 C pz
315 3.398807 14 N s 257 -2.942640 12 N s
317 -2.804181 14 N py 373 2.765329 16 O s
Vector 107 Occ=0.000000D+00 E= 3.267614D-01
MO Center= 1.8D-01, 1.4D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.153135 7 C s 45 19.141111 2 C py
103 18.634943 4 C py 286 13.704374 13 N s
101 12.789788 4 C s 161 12.224746 6 C py
257 -11.832702 12 N s 14 10.441048 1 C s
17 -10.340409 1 C pz 317 -9.726301 14 N py
Vector 108 Occ=0.000000D+00 E= 3.318345D-01
MO Center= -1.7D-01, -2.3D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.912755 7 C s 257 11.540889 12 N s
44 7.812908 2 C px 160 7.775966 6 C px
45 -7.218146 2 C py 16 -6.694255 1 C py
315 -5.978459 14 N s 15 -5.745834 1 C px
287 -5.742727 13 N px 132 -5.286558 5 C py
Vector 109 Occ=0.000000D+00 E= 3.397159D-01
MO Center= -5.5D-02, -8.4D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.881554 7 C s 16 -15.517460 1 C py
101 -13.572356 4 C s 103 -11.361077 4 C py
14 -11.255127 1 C s 257 10.097851 12 N s
45 -9.775391 2 C py 315 9.438526 14 N s
72 -9.042734 3 C s 286 -9.001104 13 N s
Vector 110 Occ=0.000000D+00 E= 3.415057D-01
MO Center= -7.9D-02, -2.0D-02, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.869400 12 N s 315 5.484792 14 N s
44 4.162037 2 C px 188 -4.137535 7 C s
43 -3.573757 2 C s 17 -3.416937 1 C pz
46 3.379783 2 C pz 16 3.319292 1 C py
287 -2.846731 13 N px 161 -2.524721 6 C py
Vector 111 Occ=0.000000D+00 E= 3.463329D-01
MO Center= 1.9D-01, 1.2D-01, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.587645 7 C s 16 13.996272 1 C py
286 12.743199 13 N s 44 10.031819 2 C px
257 8.970989 12 N s 101 8.786034 4 C s
45 8.157796 2 C py 43 -8.091270 2 C s
103 7.452759 4 C py 14 7.372915 1 C s
Vector 112 Occ=0.000000D+00 E= 3.516231D-01
MO Center= -1.2D-02, -3.4D-01, -4.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.166338 2 C px 15 12.008256 1 C px
188 -11.121727 7 C s 45 10.751054 2 C py
160 -10.122036 6 C px 257 -7.941379 12 N s
103 5.761784 4 C py 227 -5.361770 10 H s
46 -5.055869 2 C pz 190 4.839691 7 C py
Vector 113 Occ=0.000000D+00 E= 3.580656D-01
MO Center= 6.7D-02, 4.3D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.399600 7 C s 45 -8.551047 2 C py
101 -8.286815 4 C s 286 -7.669049 13 N s
16 -7.523037 1 C py 14 -7.122867 1 C s
103 -6.248119 4 C py 44 -5.703601 2 C px
190 -4.610677 7 C py 72 -4.585729 3 C s
Vector 114 Occ=0.000000D+00 E= 3.670030D-01
MO Center= -2.7D-02, 3.5D-02, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.364473 3 C px 162 5.874483 6 C pz
74 -4.557741 3 C py 17 -4.548468 1 C pz
286 -4.008947 13 N s 287 3.572687 13 N px
259 -3.272591 12 N py 68 -3.123551 3 C s
431 3.032179 18 O s 133 -2.921307 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.677024D-01
MO Center= 3.5D-01, 1.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.403934 7 C s 16 15.371567 1 C py
101 10.840230 4 C s 14 9.072685 1 C s
15 8.789006 1 C px 72 7.119765 3 C s
43 -7.104383 2 C s 74 6.756147 3 C py
102 -6.189256 4 C px 160 -5.245574 6 C px
Vector 116 Occ=0.000000D+00 E= 3.746790D-01
MO Center= -5.3D-01, -1.7D-01, -9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.963000 7 C s 101 8.829749 4 C s
257 -8.636853 12 N s 286 -8.067866 13 N s
16 7.528834 1 C py 14 7.075807 1 C s
72 6.705088 3 C s 44 -6.604100 2 C px
15 6.016130 1 C px 131 -4.433379 5 C px
Vector 117 Occ=0.000000D+00 E= 3.780162D-01
MO Center= -3.0D-01, -6.6D-02, 2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.906076 7 C s 16 -10.433328 1 C py
101 -8.750146 4 C s 74 -6.962025 3 C py
14 -6.735517 1 C s 72 -6.377723 3 C s
75 5.537847 3 C pz 102 4.498674 4 C px
315 -4.010352 14 N s 43 3.979096 2 C s
Vector 118 Occ=0.000000D+00 E= 3.797996D-01
MO Center= 9.0D-01, -1.7D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.835610 7 C s 14 -17.757295 1 C s
101 -17.486518 4 C s 16 -16.458028 1 C py
45 -13.292661 2 C py 72 -10.712994 3 C s
190 -9.593135 7 C py 315 9.154793 14 N s
130 -7.019271 5 C s 17 6.679156 1 C pz
Vector 119 Occ=0.000000D+00 E= 3.857904D-01
MO Center= -1.5D-01, 1.3D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.734023 7 C s 16 11.399977 1 C py
74 10.288735 3 C py 101 9.336478 4 C s
46 7.709116 2 C pz 132 -7.550641 5 C py
315 7.006510 14 N s 14 6.556733 1 C s
75 -6.217411 3 C pz 44 5.650716 2 C px
Vector 120 Occ=0.000000D+00 E= 3.953923D-01
MO Center= -2.8D-01, -1.5D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.022543 7 C s 103 11.945843 4 C py
132 -11.375326 5 C py 160 10.939657 6 C px
161 10.621147 6 C py 16 -9.530151 1 C py
15 -9.342530 1 C px 74 -8.764011 3 C py
14 -8.262325 1 C s 72 -7.758691 3 C s
Vector 121 Occ=0.000000D+00 E= 4.007369D-01
MO Center= -2.9D-01, -3.8D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.228772 1 C px 188 9.970860 7 C s
16 -8.575153 1 C py 160 7.880413 6 C px
257 -7.666652 12 N s 72 -6.183366 3 C s
102 5.636595 4 C px 101 -5.345138 4 C s
44 4.924426 2 C px 287 -4.887898 13 N px
Vector 122 Occ=0.000000D+00 E= 4.093711D-01
MO Center= 4.3D-01, 2.0D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.172995 14 N s 45 9.880998 2 C py
259 -8.405075 12 N py 188 -7.615333 7 C s
161 7.381028 6 C py 74 -6.074124 3 C py
160 6.013668 6 C px 373 5.775275 16 O s
75 5.385433 3 C pz 131 -5.144082 5 C px
Vector 123 Occ=0.000000D+00 E= 4.131333D-01
MO Center= -7.7D-01, -2.7D-02, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.725431 7 C s 317 6.583855 14 N py
46 -6.491843 2 C pz 287 5.914360 13 N px
260 5.228093 12 N pz 75 5.074409 3 C pz
72 4.729232 3 C s 102 -4.483145 4 C px
286 -3.955005 13 N s 259 3.757110 12 N py
Vector 124 Occ=0.000000D+00 E= 4.145034D-01
MO Center= 7.5D-01, -4.4D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.671148 7 C s 45 14.415165 2 C py
103 11.514194 4 C py 14 11.214011 1 C s
132 -10.584467 5 C py 101 9.564754 4 C s
161 7.567168 6 C py 317 -6.677647 14 N py
72 6.103403 3 C s 74 -5.741215 3 C py
Vector 125 Occ=0.000000D+00 E= 4.177457D-01
MO Center= 3.5D-01, 2.3D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.698900 7 C s 15 13.323612 1 C px
257 10.458906 12 N s 16 8.168288 1 C py
160 -7.718410 6 C px 43 -6.517583 2 C s
131 5.867844 5 C px 14 5.679935 1 C s
101 5.501387 4 C s 316 5.093288 14 N px
Vector 126 Occ=0.000000D+00 E= 4.226566D-01
MO Center= 1.4D-01, 2.8D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.143802 1 C py 188 -10.343075 7 C s
287 10.102706 13 N px 102 -9.120313 4 C px
14 7.385809 1 C s 131 7.219059 5 C px
431 6.832261 18 O s 72 6.098177 3 C s
402 -5.634140 17 O s 101 5.456699 4 C s
Vector 127 Occ=0.000000D+00 E= 4.283291D-01
MO Center= -5.1D-01, 2.9D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.122808 7 C s 257 8.814645 12 N s
72 -7.339371 3 C s 259 -7.338242 12 N py
160 -7.297802 6 C px 286 7.280294 13 N s
101 -6.850845 4 C s 104 6.168578 4 C pz
15 5.679604 1 C px 14 -5.522378 1 C s
Vector 128 Occ=0.000000D+00 E= 4.315332D-01
MO Center= -5.8D-01, -2.2D-01, -5.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.644944 13 N px 188 -7.410552 7 C s
45 6.009382 2 C py 431 5.441686 18 O s
73 5.400446 3 C px 15 -5.016539 1 C px
102 -4.992441 4 C px 315 4.925585 14 N s
74 -4.340334 3 C py 402 -3.944222 17 O s
Vector 129 Occ=0.000000D+00 E= 4.334021D-01
MO Center= -2.2D-01, -1.2D+00, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.136418 7 C s 104 -6.329908 4 C pz
289 5.766664 13 N pz 132 5.026486 5 C py
46 4.496616 2 C pz 16 4.279739 1 C py
103 -4.188552 4 C py 15 -3.571673 1 C px
288 3.462161 13 N py 286 3.433335 13 N s
Vector 130 Occ=0.000000D+00 E= 4.409921D-01
MO Center= 5.1D-01, 3.4D-01, -9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.745914 7 C s 16 -24.137315 1 C py
101 -15.963027 4 C s 43 12.169711 2 C s
14 -11.583691 1 C s 74 -10.701521 3 C py
162 -8.286463 6 C pz 45 -7.826887 2 C py
44 -7.609940 2 C px 72 -7.076401 3 C s
Vector 131 Occ=0.000000D+00 E= 4.469571D-01
MO Center= 1.4D-01, 5.8D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.905700 1 C py 161 -8.969971 6 C py
101 8.501227 4 C s 17 -6.578145 1 C pz
43 -5.771992 2 C s 216 -5.330864 9 H s
131 -5.278957 5 C px 257 5.147553 12 N s
72 4.928440 3 C s 132 4.891179 5 C py
Vector 132 Occ=0.000000D+00 E= 4.473650D-01
MO Center= 5.0D-01, -2.4D-01, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -13.024446 5 C px 44 12.138473 2 C px
160 11.479864 6 C px 287 -9.933088 13 N px
102 9.162541 4 C px 73 -7.904706 3 C px
74 7.869419 3 C py 188 -7.139868 7 C s
257 6.965847 12 N s 161 6.334759 6 C py
Vector 133 Occ=0.000000D+00 E= 4.523587D-01
MO Center= -6.5D-01, -3.6D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.976483 7 C s 16 14.636349 1 C py
74 9.315064 3 C py 101 8.601757 4 C s
286 -7.478950 13 N s 72 7.329079 3 C s
14 5.704622 1 C s 160 5.319408 6 C px
104 -5.281469 4 C pz 39 -4.517404 2 C s
Vector 134 Occ=0.000000D+00 E= 4.533178D-01
MO Center= -2.8D-01, 1.3D+00, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.741015 7 C s 44 10.998088 2 C px
14 10.889865 1 C s 101 10.535407 4 C s
16 10.055785 1 C py 45 9.025374 2 C py
259 -8.586364 12 N py 344 -8.499259 15 O s
132 7.728810 5 C py 73 -7.624248 3 C px
Vector 135 Occ=0.000000D+00 E= 4.555611D-01
MO Center= 6.9D-01, 7.2D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.793884 7 C s 15 -13.381006 1 C px
16 -12.997896 1 C py 101 -11.494112 4 C s
14 -11.472160 1 C s 160 10.255860 6 C px
45 -9.104240 2 C py 316 -8.722765 14 N px
317 8.660094 14 N py 460 -7.283318 19 O s
Vector 136 Occ=0.000000D+00 E= 4.585270D-01
MO Center= -8.2D-02, -6.1D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.045097 2 C px 15 -8.024334 1 C px
160 8.013252 6 C px 45 -6.721641 2 C py
316 -5.222049 14 N px 73 -4.237069 3 C px
288 -4.091234 13 N py 72 4.015384 3 C s
258 -3.913211 12 N px 46 3.778702 2 C pz
Vector 137 Occ=0.000000D+00 E= 4.705166D-01
MO Center= 2.0D-01, 6.1D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -13.764591 1 C py 74 -10.826569 3 C py
46 -10.383513 2 C pz 17 9.438524 1 C pz
103 8.850593 4 C py 188 8.613643 7 C s
45 8.310059 2 C py 161 7.495111 6 C py
132 -7.146413 5 C py 75 6.863126 3 C pz
Vector 138 Occ=0.000000D+00 E= 4.708658D-01
MO Center= -3.5D-01, 3.4D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.398526 7 C s 45 15.491025 2 C py
101 10.104272 4 C s 14 8.683069 1 C s
16 7.600948 1 C py 103 7.061281 4 C py
131 -6.482886 5 C px 190 6.202605 7 C py
259 -5.944266 12 N py 161 5.182114 6 C py
Vector 139 Occ=0.000000D+00 E= 4.768815D-01
MO Center= 4.6D-02, -4.4D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.851531 7 C s 16 11.422499 1 C py
132 7.721257 5 C py 74 7.671739 3 C py
14 7.392299 1 C s 101 7.227150 4 C s
257 7.047692 12 N s 44 6.902589 2 C px
316 6.884306 14 N px 43 -6.578186 2 C s
Vector 140 Occ=0.000000D+00 E= 4.803390D-01
MO Center= 3.4D-01, -6.7D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -17.337576 4 C py 132 16.145659 5 C py
161 -13.943666 6 C py 74 11.663031 3 C py
317 10.802530 14 N py 45 -9.128399 2 C py
288 7.673227 13 N py 259 6.706173 12 N py
489 6.147493 20 O s 188 6.126222 7 C s
Vector 141 Occ=0.000000D+00 E= 4.879466D-01
MO Center= -3.7D-01, 2.5D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.948554 1 C px 317 8.715692 14 N py
45 8.178711 2 C py 259 -7.770331 12 N py
257 -7.700365 12 N s 161 -7.687678 6 C py
373 5.563569 16 O s 39 -5.052522 2 C s
102 4.933359 4 C px 460 -4.825776 19 O s
Vector 142 Occ=0.000000D+00 E= 4.921762D-01
MO Center= 2.1D-01, -1.1D+00, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.517969 4 C py 288 10.057341 13 N py
74 8.094270 3 C py 132 7.307849 5 C py
431 7.169814 18 O s 44 6.919140 2 C px
97 -6.566754 4 C s 317 6.348932 14 N py
161 -5.696553 6 C py 131 5.486167 5 C px
Vector 143 Occ=0.000000D+00 E= 4.979065D-01
MO Center= -9.5D-01, 1.0D+00, -2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.785333 1 C px 188 11.396022 7 C s
160 8.936302 6 C px 402 6.972444 17 O s
259 -6.325109 12 N py 287 -6.266451 13 N px
191 6.151608 7 C pz 102 6.138133 4 C px
10 -5.857589 1 C s 44 5.758240 2 C px
Vector 144 Occ=0.000000D+00 E= 5.020962D-01
MO Center= 1.2D-02, -4.7D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.323294 2 C px 287 -12.278742 13 N px
74 11.222403 3 C py 102 10.086258 4 C px
73 -9.156811 3 C px 15 -8.203803 1 C px
315 7.084667 14 N s 431 -6.718415 18 O s
402 6.459388 17 O s 160 6.119792 6 C px
center of mass
--------------
x = 0.05670842 y = -0.02656449 z = 0.03121345
moments of inertia (a.u.)
------------------
3800.801523593798 -131.507722087080 -662.970289402810
-131.507722087080 3572.480596325448 205.242678509757
-662.970289402810 205.242678509757 6623.529410883868
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.387958 -3.196939 -3.196939 6.005919
1 0 1 0 0.834458 -0.932060 -0.932060 2.698578
1 0 0 1 -0.202428 -1.041769 -1.041769 1.881110
2 2 0 0 -104.279958 -865.238767 -865.238767 1626.197576
2 1 1 0 0.157670 -36.776976 -36.776976 73.711622
2 1 0 1 -4.888290 -172.862461 -172.862461 340.836632
2 0 2 0 -102.530285 -939.069217 -939.069217 1775.608149
2 0 1 1 0.075427 53.589262 53.589262 -107.103097
2 0 0 2 -75.068263 -136.914514 -136.914514 198.760766
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.393840 2.593236 -0.093028 0.000166 0.000265 -0.001175
2 C -1.878975 1.320052 -0.361643 -0.000707 -0.000603 -0.000292
3 C -2.145538 -1.488114 -0.665899 0.000581 0.000502 0.001844
4 C 0.110355 -2.767344 0.382231 -0.000363 0.000193 0.000253
5 C 2.330397 -1.562328 0.748753 0.000289 -0.000536 -0.000803
6 C 2.547162 1.070584 0.433969 0.000136 0.000028 0.000518
7 C 0.620806 5.385549 -0.529047 0.000254 0.000272 0.000091
8 H 2.375720 5.788359 -1.517776 0.000148 -0.000068 0.000019
9 H 0.705189 6.412054 1.257321 0.000015 0.000255 0.000215
10 H -0.990397 6.093588 -1.580330 -0.000334 0.000037 0.000215
11 H 3.955682 -2.611930 1.392223 -0.000226 0.000151 0.000250
12 N -4.208674 2.606450 -0.647929 -0.000510 -0.001036 -0.000320
13 N -0.079782 -5.396723 0.962880 0.000537 0.000274 -0.000561
14 N 5.003116 2.078666 0.861012 0.000985 -0.001146 0.000216
15 O -5.977683 1.406055 -1.611194 0.000309 0.000557 0.000119
16 O -4.480169 4.793008 0.096350 -0.000352 0.000985 0.000077
17 O 1.823858 -6.557996 1.607404 0.000006 -0.000551 0.000128
18 O -2.175054 -6.380843 0.819233 -0.000337 -0.000461 0.000285
19 O 5.273065 4.364780 1.215680 0.000078 0.000515 -0.000129
20 O 6.802811 0.604312 0.903415 -0.000746 0.000619 -0.000040
21 O -2.395877 -2.181963 -3.276219 0.000904 -0.000305 0.000133
22 H -4.039592 -1.559156 -3.751169 -0.000878 0.000205 -0.000330
23 H -3.839181 -2.131710 0.319725 0.000046 -0.000151 -0.000713
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1116.19 |
----------------------------------------
| WALL | 0.29 | 1120.89 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -960.26138050 -6.4D-06 0.00099 0.00027 0.02903 0.09850 144042.0
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 1.38588 0.00071
2 Stretch 1 6 1.42318 0.00059
3 Stretch 1 7 1.50035 0.00041
4 Stretch 2 3 1.50136 0.00016
5 Stretch 2 12 1.41640 0.00074
6 Stretch 3 4 1.48019 0.00013
7 Stretch 3 21 1.43541 0.00021
8 Stretch 3 23 1.09145 -0.00033
9 Stretch 4 5 1.35070 0.00006
10 Stretch 4 13 1.42848 0.00067
11 Stretch 5 6 1.40788 0.00037
12 Stretch 5 11 1.07896 -0.00018
13 Stretch 6 14 1.42292 0.00029
14 Stretch 7 8 1.08701 0.00010
15 Stretch 7 9 1.09118 0.00031
16 Stretch 7 10 1.08481 0.00017
17 Stretch 12 15 1.24083 -0.00057
18 Stretch 12 16 1.23069 0.00099
19 Stretch 13 17 1.22831 0.00032
20 Stretch 13 18 1.22734 0.00048
21 Stretch 14 19 1.23254 0.00050
22 Stretch 14 20 1.23134 -0.00097
23 Stretch 21 22 0.96352 0.00095
24 Bend 1 2 3 125.00968 -0.00027
25 Bend 1 2 12 122.18694 -0.00001
26 Bend 1 6 5 121.21436 -0.00002
27 Bend 1 6 14 123.37788 0.00008
28 Bend 1 7 8 109.60515 -0.00005
29 Bend 1 7 9 111.12015 0.00008
30 Bend 1 7 10 110.86103 -0.00007
31 Bend 2 1 6 116.08518 -0.00022
32 Bend 2 1 7 122.17326 0.00020
33 Bend 2 3 4 109.67612 0.00043
34 Bend 2 3 21 111.41064 -0.00011
35 Bend 2 3 23 109.55765 -0.00001
36 Bend 2 12 15 117.03590 0.00010
37 Bend 2 12 16 121.28119 0.00014
38 Bend 3 2 12 112.48547 0.00028
39 Bend 3 4 5 122.64049 0.00001
40 Bend 3 4 13 117.98622 0.00004
41 Bend 3 21 22 104.29051 0.00011
42 Bend 4 3 21 108.54453 -0.00029
43 Bend 4 3 23 109.90604 0.00001
44 Bend 4 5 6 121.40472 0.00010
45 Bend 4 5 11 119.70955 -0.00005
46 Bend 4 13 17 119.29298 0.00024
47 Bend 4 13 18 117.62030 0.00009
48 Bend 5 4 13 119.35542 -0.00006
49 Bend 5 6 14 115.25442 -0.00006
50 Bend 6 1 7 121.57606 0.00002
51 Bend 6 5 11 118.80521 -0.00005
52 Bend 6 14 19 119.86875 0.00000
53 Bend 6 14 20 118.14950 0.00000
54 Bend 8 7 9 106.52331 -0.00002
55 Bend 8 7 10 110.90950 0.00013
56 Bend 9 7 10 107.72761 -0.00007
57 Bend 15 12 16 121.64879 -0.00023
58 Bend 17 13 18 123.08002 -0.00034
59 Bend 19 14 20 121.97101 0.00000
60 Bend 21 3 23 107.71358 -0.00005
61 Torsion 1 2 3 4 23.14019 -0.00013
62 Torsion 1 2 3 21 -97.05929 0.00002
63 Torsion 1 2 3 23 143.85481 0.00015
64 Torsion 1 2 12 15 158.96592 -0.00010
65 Torsion 1 2 12 16 -23.12466 0.00008
66 Torsion 1 6 5 4 4.89308 -0.00010
67 Torsion 1 6 5 11 -171.83358 -0.00002
68 Torsion 1 6 14 19 12.47093 -0.00008
69 Torsion 1 6 14 20 -168.69781 0.00004
70 Torsion 2 1 6 5 -2.21287 0.00009
71 Torsion 2 1 6 14 -177.49578 0.00002
72 Torsion 2 1 7 8 -139.76442 -0.00003
73 Torsion 2 1 7 9 102.76890 -0.00003
74 Torsion 2 1 7 10 -17.00110 0.00005
75 Torsion 2 3 4 5 -19.80532 0.00002
76 Torsion 2 3 4 13 161.74405 0.00010
77 Torsion 2 3 21 22 -69.50493 0.00010
78 Torsion 3 2 1 6 -13.12646 0.00011
79 Torsion 3 2 1 7 162.26425 0.00022
80 Torsion 3 2 12 15 -14.85993 -0.00008
81 Torsion 3 2 12 16 163.04949 0.00010
82 Torsion 3 4 5 6 7.67996 -0.00003
83 Torsion 3 4 5 11 -175.62248 -0.00010
84 Torsion 3 4 13 17 173.17078 -0.00004
85 Torsion 3 4 13 18 -7.74207 -0.00016
86 Torsion 4 3 2 12 -163.24029 -0.00012
87 Torsion 4 3 21 22 169.63080 -0.00018
88 Torsion 4 5 6 14 -179.46152 -0.00003
89 Torsion 5 4 3 21 102.12401 -0.00003
90 Torsion 5 4 3 23 -140.30873 -0.00025
91 Torsion 5 4 13 17 -5.33234 0.00003
92 Torsion 5 4 13 18 173.75480 -0.00008
93 Torsion 5 6 1 7 -177.63342 -0.00003
94 Torsion 5 6 14 19 -163.06906 -0.00014
95 Torsion 5 6 14 20 15.76220 -0.00002
96 Torsion 6 1 2 12 173.84230 0.00010
97 Torsion 6 1 7 8 35.37577 0.00007
98 Torsion 6 1 7 9 -82.09091 0.00007
99 Torsion 6 1 7 10 158.13909 0.00015
100 Torsion 6 5 4 13 -173.88980 -0.00010
101 Torsion 7 1 2 12 -10.76700 0.00020
102 Torsion 7 1 6 14 7.08367 -0.00009
103 Torsion 11 5 4 13 2.80776 -0.00018
104 Torsion 11 5 6 14 3.81182 0.00004
105 Torsion 12 2 3 21 76.56024 0.00002
106 Torsion 12 2 3 23 -42.52566 0.00015
107 Torsion 13 4 3 21 -76.32662 0.00005
108 Torsion 13 4 3 23 41.24065 -0.00017
109 Torsion 22 21 3 23 50.67428 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.93257E-07
Largest S eigenvalue : 5.83748E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.93D-07 9.29D-07 1.03D-06 1.20D-06 2.97D-06 5.84D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 142798.6
Time prior to 1st pass: 142798.6
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684998
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2610945930 -2.23D+03 1.92D-04 2.06D-03143144.9
d= 0,ls=0.0,diis 2 -960.2613991532 -3.05D-04 2.35D-05 4.21D-05143506.9
d= 0,ls=0.0,diis 3 -960.2613993042 -1.51D-07 1.29D-05 7.19D-05143869.1
d= 0,ls=0.0,diis 4 -960.2614051527 -5.85D-06 5.26D-06 1.17D-05144231.1
d= 0,ls=0.0,diis 5 -960.2614061469 -9.94D-07 2.00D-06 2.18D-06144593.1
Total DFT energy = -960.261406146857
One electron energy = -3859.631818261562
Coulomb energy = 1746.929121749553
Exchange-Corr. energy = -120.217060735826
Nuclear repulsion energy = 1272.658351100978
Numeric. integr. density = 125.999941898404
Total iterative time = 1794.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011692D+01
MO Center= 3.3D-01, 2.8D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454896 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142463D+00
MO Center= -6.3D-01, -2.0D+00, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.345146 13 N s 423 -0.233140 18 O s
394 -0.227415 17 O s 249 -0.190167 12 N s
Vector 19 Occ=2.000000D+00 E=-1.142115D+00
MO Center= -1.9D+00, 4.3D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.342607 12 N s 365 0.235057 16 O s
336 0.225914 15 O s 278 -0.188716 13 N s
Vector 20 Occ=2.000000D+00 E=-1.139117D+00
MO Center= 2.9D+00, 1.2D+00, 5.1D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391282 14 N s 452 -0.263310 19 O s
481 -0.261529 20 O s 456 -0.150994 19 O s
Vector 21 Occ=2.000000D+00 E=-9.630080D-01
MO Center= -1.7D+00, -5.3D-02, -2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.280294 16 O s 336 -0.272125 15 O s
369 0.199923 16 O s 340 -0.194266 15 O s
394 0.189089 17 O s 423 -0.176989 18 O s
510 -0.168380 21 O s
Vector 22 Occ=2.000000D+00 E=-9.607948D-01
MO Center= -7.7D-01, -1.8D+00, 3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.300712 17 O s 423 0.300094 18 O s
398 -0.215686 17 O s 427 0.212328 18 O s
336 -0.190613 15 O s 365 0.189328 16 O s
279 -0.174305 13 N px
Vector 23 Occ=2.000000D+00 E=-9.564017D-01
MO Center= 3.0D+00, 1.2D+00, 5.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356360 19 O s 481 0.354794 20 O s
456 -0.255860 19 O s 485 0.250856 20 O s
309 -0.193573 14 N py
Vector 24 Occ=2.000000D+00 E=-9.418570D-01
MO Center= -1.5D+00, -7.9D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.463498 21 O s 514 0.307411 21 O s
64 0.158044 3 C s 506 -0.157205 21 O s
Vector 25 Occ=2.000000D+00 E=-8.112233D-01
MO Center= 3.2D-01, 2.2D-01, 3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.239383 6 C s 6 -0.215089 1 C s
35 -0.193541 2 C s 122 -0.186312 5 C s
93 -0.177993 4 C s
Vector 26 Occ=2.000000D+00 E=-7.506419D-01
MO Center= -3.2D-01, -3.9D-01, 8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.264065 4 C s 35 0.206846 2 C s
6 0.169230 1 C s 122 -0.165952 5 C s
Vector 27 Occ=2.000000D+00 E=-7.377458D-01
MO Center= 4.5D-01, 2.7D-01, 9.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251464 6 C s 35 0.182430 2 C s
93 0.151615 4 C s
Vector 28 Occ=2.000000D+00 E=-6.696156D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.294875 7 C s 6 0.221192 1 C s
Vector 29 Occ=2.000000D+00 E=-6.324923D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207599 13 N s 307 -0.171091 14 N s
122 0.167842 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098181D-01
MO Center= -2.5D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318475 3 C s 122 0.265631 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746463D-01
MO Center= 1.2D-01, 9.2D-01, -7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279956 7 C s 6 0.218747 1 C s
278 0.150687 13 N s
Vector 32 Occ=2.000000D+00 E=-4.990276D-01
MO Center= -3.9D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.222646 12 N s 340 -0.201284 15 O s
336 -0.187554 15 O s 307 -0.185136 14 N s
369 -0.168831 16 O s 365 -0.164974 16 O s
35 -0.157827 2 C s 485 0.157181 20 O s
481 0.154553 20 O s 151 0.153872 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903416D-01
MO Center= 1.8D-01, -1.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.180782 13 N s 456 -0.168757 19 O s
93 0.163615 4 C s 307 0.162902 14 N s
452 -0.158509 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675234D-01
MO Center= 2.2D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.188549 17 O s 427 0.187758 18 O s
188 0.184418 7 C s 394 0.179488 17 O s
423 0.175951 18 O s 278 -0.172970 13 N s
280 0.168876 13 N py 424 -0.150204 18 O px
Vector 35 Occ=2.000000D+00 E=-4.522735D-01
MO Center= -4.8D-01, 1.7D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.182475 7 C s
Vector 36 Occ=2.000000D+00 E=-4.404919D-01
MO Center= 1.2D+00, 3.2D-01, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.377721 7 C s 16 -0.244585 1 C py
310 -0.231999 14 N pz 14 -0.156246 1 C s
101 -0.155049 4 C s
Vector 37 Occ=2.000000D+00 E=-4.349191D-01
MO Center= -8.9D-01, -8.3D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.227270 13 N pz 252 0.201724 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.280322D-01
MO Center= 5.1D-01, 7.2D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.199893 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247877D-01
MO Center= 4.0D-01, -2.3D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.152599 14 N px
Vector 40 Occ=2.000000D+00 E=-4.225765D-01
MO Center= -2.9D-01, 5.4D-02, -1.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.259129 7 C s 340 0.175988 15 O s
250 0.168860 12 N px 16 0.150317 1 C py
Vector 41 Occ=2.000000D+00 E=-4.134839D-01
MO Center= 2.6D-02, -5.6D-01, -2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.171223 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089737D-01
MO Center= -1.3D+00, -5.6D-01, -2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.177531 3 C s 251 -0.161776 12 N py
Vector 43 Occ=2.000000D+00 E=-4.062390D-01
MO Center= 8.0D-01, -6.3D-01, 3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.145072 14 N py 427 -0.141725 18 O s
456 -0.139403 19 O s
Vector 44 Occ=2.000000D+00 E=-3.837831D-01
MO Center= 6.5D-01, 5.2D-01, 9.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.143059 1 C s 182 -0.142591 7 C py
124 -0.133017 5 C py
Vector 45 Occ=2.000000D+00 E=-3.753016D-01
MO Center= -4.6D-01, 3.5D-02, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147529 3 C py
Vector 46 Occ=2.000000D+00 E=-3.319157D-01
MO Center= 3.6D-01, 2.5D+00, -3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.241812 7 C pz 215 -0.211148 9 H s
179 -0.165880 7 C pz 187 -0.158385 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.202416D-01
MO Center= -3.0D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.157016 21 O pz 181 -0.151448 7 C px
123 -0.151131 5 C px
Vector 48 Occ=2.000000D+00 E=-3.051540D-01
MO Center= 5.9D-02, 1.2D+00, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.206255 1 C py 182 -0.169219 7 C py
188 0.160764 7 C s
Vector 49 Occ=2.000000D+00 E=-2.937774D-01
MO Center= 1.5D-01, 1.3D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178012 7 C px 225 0.172878 10 H s
Vector 50 Occ=2.000000D+00 E=-2.666529D-01
MO Center= -5.3D-01, -4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.175711 21 O s 511 0.167730 21 O px
Vector 51 Occ=2.000000D+00 E=-2.489268D-01
MO Center= 3.8D-01, -1.2D-02, -4.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.184914 5 C pz 154 0.179792 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.207249D-01
MO Center= -5.2D-01, 5.3D-01, -6.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.189206 16 O px 370 0.175288 16 O px
337 0.165064 15 O px 257 -0.163534 12 N s
453 -0.158811 19 O px
Vector 53 Occ=2.000000D+00 E=-2.118818D-01
MO Center= -1.1D+00, -9.6D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.208016 17 O py 400 -0.187642 17 O py
368 -0.174110 16 O pz 339 0.174041 15 O pz
425 -0.167555 18 O py 343 0.162289 15 O pz
372 -0.158270 16 O pz 429 -0.154064 18 O py
Vector 54 Occ=2.000000D+00 E=-2.101741D-01
MO Center= -1.0D+00, -6.3D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.221981 12 N s 188 -0.205012 7 C s
368 0.179036 16 O pz 44 -0.167965 2 C px
372 0.167624 16 O pz 339 -0.166849 15 O pz
45 0.163756 2 C py 343 -0.154630 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.079098D-01
MO Center= -4.6D-01, -2.4D+00, 3.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.267630 17 O pz 401 -0.243487 17 O pz
426 0.238261 18 O pz 430 0.216292 18 O pz
44 0.189979 2 C px 393 -0.180280 17 O pz
257 0.160720 12 N s 422 0.159718 18 O pz
188 -0.150378 7 C s
Vector 56 Occ=2.000000D+00 E=-2.066561D-01
MO Center= 2.3D+00, 7.8D-01, 4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.265927 14 N s 484 0.264708 20 O pz
488 0.242277 20 O pz 455 -0.204693 19 O pz
188 -0.193373 7 C s 459 -0.189990 19 O pz
480 0.178337 20 O pz 160 -0.172676 6 C px
Vector 57 Occ=2.000000D+00 E=-2.030535D-01
MO Center= 1.6D+00, 9.1D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.208955 19 O pz 459 -0.191578 19 O pz
482 -0.175259 20 O px 188 -0.170797 7 C s
484 0.170038 20 O pz 486 -0.157685 20 O px
488 0.155297 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.931427D-01
MO Center= -9.9D-01, -9.4D-01, -2.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.190933 16 O px 425 0.189877 18 O py
370 -0.180591 16 O px 429 0.179407 18 O py
Vector 59 Occ=2.000000D+00 E=-1.906039D-01
MO Center= -1.6D+00, 6.6D-01, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.229969 16 O px 370 0.224610 16 O px
338 0.222704 15 O py 342 0.202616 15 O py
512 0.161965 21 O py 362 0.155842 16 O px
334 0.152726 15 O py 516 0.152134 21 O py
Vector 60 Occ=2.000000D+00 E=-1.831344D-01
MO Center= -1.8D-01, -1.6D+00, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.199321 13 N px 396 0.191769 17 O py
400 0.191380 17 O py 429 -0.181652 18 O py
425 -0.178310 18 O py 431 -0.166303 18 O s
395 0.166035 17 O px 132 -0.162574 5 C py
402 0.154503 17 O s
Vector 61 Occ=2.000000D+00 E=-1.814154D-01
MO Center= 2.1D+00, 9.2D-01, 2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.277796 19 O px 457 -0.270890 19 O px
483 0.243529 20 O py 487 0.216126 20 O py
449 -0.188404 19 O px 460 0.179751 19 O s
317 -0.174013 14 N py 479 0.167205 20 O py
Vector 62 Occ=2.000000D+00 E=-1.742779D-01
MO Center= -3.4D-01, -1.3D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.179785 21 O py 512 -0.176931 21 O py
38 -0.175972 2 C pz 9 -0.170314 1 C pz
96 0.158679 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.099050D-01
MO Center= 1.8D-01, 7.2D-02, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219346 6 C pz 158 -0.214768 6 C pz
38 0.194978 2 C pz 42 0.187195 2 C pz
96 0.169139 4 C pz 100 0.163291 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.813815D-02
MO Center= -7.7D-01, 4.8D-02, 3.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.218310 12 N pz 13 -0.217345 1 C pz
252 0.194106 12 N pz 9 -0.190581 1 C pz
227 0.173558 10 H s 129 0.170521 5 C pz
285 -0.169524 13 N pz 372 -0.165426 16 O pz
343 -0.160121 15 O pz 281 -0.152595 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.131240D-02
MO Center= 1.3D+00, -8.2D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.851333 7 C s 16 -0.542067 1 C py
101 -0.340608 4 C s 74 -0.340090 3 C py
14 -0.286262 1 C s 314 0.281482 14 N pz
547 -0.277662 23 H s 310 0.246228 14 N pz
43 0.233226 2 C s 45 -0.218928 2 C py
Vector 66 Occ=0.000000D+00 E= 8.347499D-02
MO Center= -6.8D-02, -6.8D-02, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.709861 3 C pz 227 0.677251 10 H s
537 0.677153 22 H s 104 -0.567639 4 C pz
44 0.563491 2 C px 189 0.383555 7 C px
257 0.377772 12 N s 547 -0.354944 23 H s
15 -0.292284 1 C px 289 0.284905 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.805198D-02
MO Center= 1.2D-01, 3.1D+00, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.463180 7 C s 101 -3.752156 4 C s
14 -3.399133 1 C s 16 -3.342918 1 C py
45 -3.299964 2 C py 43 2.979118 2 C s
74 -2.832600 3 C py 44 -2.615413 2 C px
217 -1.868089 9 H s 227 -1.825571 10 H s
Vector 68 Occ=0.000000D+00 E= 1.119513D-01
MO Center= -1.5D+00, 1.3D-01, -3.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.868374 7 C s 101 5.958433 4 C s
14 5.670184 1 C s 72 4.829456 3 C s
16 4.114596 1 C py 547 -3.980980 23 H s
73 -3.704484 3 C px 102 -2.955818 4 C px
45 2.699286 2 C py 190 2.638404 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192730D-01
MO Center= -6.1D-02, 1.2D+00, 5.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.113900 7 C s 217 3.596489 9 H s
227 -3.066825 10 H s 237 2.811091 11 H s
191 -2.242718 7 C pz 101 2.030326 4 C s
75 -1.951980 3 C pz 131 -1.907719 5 C px
537 -1.760132 22 H s 74 1.718046 3 C py
Vector 70 Occ=0.000000D+00 E= 1.249346D-01
MO Center= 1.6D+00, 2.9D-01, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.580047 11 H s 188 4.253638 7 C s
131 -3.866938 5 C px 132 2.990758 5 C py
217 -2.892871 9 H s 207 2.860219 8 H s
103 -2.353700 4 C py 286 -2.326858 13 N s
547 -2.204884 23 H s 133 -1.790897 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.372048D-01
MO Center= -1.6D+00, 5.6D-01, -4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.328293 10 H s 547 -3.976066 23 H s
75 3.608532 3 C pz 16 -2.865362 1 C py
188 2.614451 7 C s 217 2.543670 9 H s
74 -2.494411 3 C py 537 2.379677 22 H s
104 -2.039461 4 C pz 46 -1.714779 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407519D-01
MO Center= 3.0D-01, 1.6D+00, -7.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.013775 10 H s 207 4.602466 8 H s
237 -4.198879 11 H s 547 3.920319 23 H s
189 -3.135788 7 C px 73 3.011743 3 C px
131 2.928661 5 C px 188 2.561311 7 C s
132 -2.355782 5 C py 16 -2.209327 1 C py
Vector 73 Occ=0.000000D+00 E= 1.455963D-01
MO Center= -3.4D-01, 6.5D-01, -3.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.630138 9 H s 227 2.874149 10 H s
191 2.438280 7 C pz 188 2.138066 7 C s
207 1.899495 8 H s 17 -1.736540 1 C pz
75 -1.673662 3 C pz 44 -1.609852 2 C px
257 -1.443603 12 N s 537 -1.348319 22 H s
Vector 74 Occ=0.000000D+00 E= 1.518697D-01
MO Center= 9.7D-02, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.880807 7 C s 257 -7.522706 12 N s
44 -7.220580 2 C px 16 -5.914250 1 C py
315 -5.570542 14 N s 43 5.422631 2 C s
14 -4.530985 1 C s 190 -4.238006 7 C py
101 -4.190827 4 C s 45 -3.500711 2 C py
Vector 75 Occ=0.000000D+00 E= 1.669131D-01
MO Center= 2.6D-01, -1.7D+00, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.318778 13 N s 103 9.224108 4 C py
161 3.812938 6 C py 45 3.713473 2 C py
237 2.688620 11 H s 72 -2.287193 3 C s
132 -2.222800 5 C py 160 2.190203 6 C px
131 -2.168297 5 C px 97 -2.139562 4 C s
Vector 76 Occ=0.000000D+00 E= 1.782408D-01
MO Center= 9.4D-01, 2.1D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.154013 7 C s 16 8.870692 1 C py
101 8.242364 4 C s 14 7.633076 1 C s
44 5.696796 2 C px 315 -5.294671 14 N s
72 5.039511 3 C s 190 4.779914 7 C py
160 4.515055 6 C px 74 4.270980 3 C py
Vector 77 Occ=0.000000D+00 E= 1.817255D-01
MO Center= -1.6D-01, 2.2D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.158726 7 C s 16 -10.995755 1 C py
160 10.830801 6 C px 257 9.548261 12 N s
45 -9.020888 2 C py 14 -8.826088 1 C s
101 -8.545850 4 C s 44 8.069302 2 C px
15 -8.023954 1 C px 102 6.709919 4 C px
Vector 78 Occ=0.000000D+00 E= 1.866159D-01
MO Center= -4.5D-02, 9.0D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.855154 7 C s 16 -8.087679 1 C py
101 -7.180728 4 C s 44 -7.021971 2 C px
14 -6.861029 1 C s 45 -4.571743 2 C py
190 -4.243534 7 C py 160 -3.875663 6 C px
315 3.612056 14 N s 74 -3.566728 3 C py
Vector 79 Occ=0.000000D+00 E= 1.941940D-01
MO Center= 2.4D-01, 3.9D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.082629 7 C s 14 11.604425 1 C s
101 10.942786 4 C s 16 9.834839 1 C py
190 7.445494 7 C py 45 7.349436 2 C py
286 -6.826670 13 N s 72 6.448320 3 C s
46 6.425815 2 C pz 17 -6.395101 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.977404D-01
MO Center= 5.7D-02, 9.5D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.697735 4 C py 460 -2.924435 19 O s
191 2.913302 7 C pz 315 2.850461 14 N s
547 -2.774225 23 H s 16 -2.656688 1 C py
237 -2.594479 11 H s 373 -2.288767 16 O s
227 2.181025 10 H s 286 -2.144882 13 N s
Vector 81 Occ=0.000000D+00 E= 2.089314D-01
MO Center= -7.9D-01, 9.3D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.688896 3 C px 14 -5.840417 1 C s
101 -5.730983 4 C s 72 -5.544685 3 C s
188 5.516673 7 C s 207 4.810289 8 H s
547 4.489851 23 H s 46 3.846623 2 C pz
130 -3.796860 5 C s 190 -3.731221 7 C py
Vector 82 Occ=0.000000D+00 E= 2.156456D-01
MO Center= -1.3D+00, 6.3D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -7.467831 23 H s 73 -7.437526 3 C px
207 3.992101 8 H s 286 3.991535 13 N s
189 -3.823241 7 C px 257 3.437868 12 N s
15 3.405306 1 C px 74 -2.833598 3 C py
160 -2.571118 6 C px 103 2.426694 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174503D-01
MO Center= 4.7D-02, 1.3D+00, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.151209 7 C s 74 10.573332 3 C py
101 10.383911 4 C s 16 9.881939 1 C py
14 9.053835 1 C s 44 6.368503 2 C px
43 -6.296087 2 C s 72 5.906634 3 C s
217 5.117126 9 H s 286 -4.581720 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206507D-01
MO Center= -4.3D-01, 2.1D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.714388 7 C s 102 8.912741 4 C px
257 8.274941 12 N s 160 8.204739 6 C px
14 -8.189719 1 C s 101 -8.041956 4 C s
315 -7.443289 14 N s 45 -7.326705 2 C py
72 -6.839903 3 C s 16 -6.088564 1 C py
Vector 85 Occ=0.000000D+00 E= 2.233677D-01
MO Center= 4.8D-01, 9.1D-01, -7.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.433147 7 C s 44 9.029550 2 C px
257 8.729087 12 N s 315 -5.980596 14 N s
344 -5.524738 15 O s 227 4.557163 10 H s
160 4.396629 6 C px 489 4.353245 20 O s
15 -3.548803 1 C px 46 3.543871 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.305108D-01
MO Center= 1.5D+00, -8.0D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.277373 11 H s 131 -7.235661 5 C px
132 5.335040 5 C py 103 -5.233742 4 C py
73 -4.837528 3 C px 133 -4.746538 5 C pz
286 -3.548440 13 N s 162 2.837789 6 C pz
130 -2.330111 5 C s 373 2.147848 16 O s
Vector 87 Occ=0.000000D+00 E= 2.360237D-01
MO Center= 3.9D-01, 1.1D+00, 1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.966731 7 C s 101 12.355487 4 C s
14 12.310368 1 C s 16 12.154090 1 C py
74 9.119536 3 C py 227 -8.500189 10 H s
190 8.452817 7 C py 72 8.265938 3 C s
15 7.706303 1 C px 191 -6.642271 7 C pz
Vector 88 Occ=0.000000D+00 E= 2.403418D-01
MO Center= 6.2D-01, 1.5D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.863739 7 C s 237 -5.864503 11 H s
131 5.326004 5 C px 14 4.992933 1 C s
286 4.579858 13 N s 489 -4.278684 20 O s
373 4.085690 16 O s 45 3.726442 2 C py
315 3.583317 14 N s 191 -3.365898 7 C pz
Vector 89 Occ=0.000000D+00 E= 2.444109D-01
MO Center= -4.7D-01, -7.6D-01, 3.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.353253 7 C s 257 -7.711705 12 N s
344 7.338529 15 O s 45 -5.443968 2 C py
44 -4.914020 2 C px 431 4.704422 18 O s
101 -4.610664 4 C s 14 -4.490713 1 C s
16 -4.179135 1 C py 259 4.126829 12 N py
Vector 90 Occ=0.000000D+00 E= 2.475942D-01
MO Center= -5.3D-01, -2.7D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.361858 7 C s 75 -12.187966 3 C pz
16 11.336971 1 C py 74 9.041168 3 C py
101 6.939937 4 C s 286 6.029816 13 N s
46 5.952528 2 C pz 547 5.747417 23 H s
315 5.727343 14 N s 104 5.407971 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.509743D-01
MO Center= 2.8D-01, -1.4D-01, -5.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.641467 7 C s 45 17.196374 2 C py
286 14.565965 13 N s 103 12.169400 4 C py
101 11.165236 4 C s 14 10.639704 1 C s
315 -9.597871 14 N s 257 -8.892119 12 N s
190 8.340479 7 C py 16 6.259934 1 C py
Vector 92 Occ=0.000000D+00 E= 2.577631D-01
MO Center= 4.1D-02, 1.0D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.985054 7 C s 207 7.695787 8 H s
16 -7.131235 1 C py 257 -6.303942 12 N s
189 -5.906798 7 C px 46 -5.575773 2 C pz
132 -4.771627 5 C py 44 -4.555645 2 C px
101 -4.472048 4 C s 75 4.355186 3 C pz
Vector 93 Occ=0.000000D+00 E= 2.607967D-01
MO Center= 2.8D-01, 9.8D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.783260 7 C s 16 16.286589 1 C py
74 8.741403 3 C py 101 8.710053 4 C s
14 7.687593 1 C s 227 7.163155 10 H s
43 -7.082812 2 C s 161 -6.811528 6 C py
132 6.460179 5 C py 315 6.272732 14 N s
Vector 94 Occ=0.000000D+00 E= 2.680520D-01
MO Center= 1.2D-01, 2.7D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -7.130777 14 N s 373 -7.123160 16 O s
259 6.526568 12 N py 16 5.506712 1 C py
74 5.338373 3 C py 286 -5.331309 13 N s
103 -5.016898 4 C py 344 4.636869 15 O s
45 -4.089358 2 C py 162 3.867873 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.746787D-01
MO Center= 4.3D-01, 9.3D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.334156 7 C s 315 -9.952601 14 N s
74 -7.363177 3 C py 16 -6.231232 1 C py
160 6.087055 6 C px 73 5.454174 3 C px
43 5.333099 2 C s 15 -4.727668 1 C px
101 -4.725818 4 C s 287 4.589029 13 N px
Vector 96 Occ=0.000000D+00 E= 2.789167D-01
MO Center= 4.5D-01, 5.9D-01, -5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.147748 7 C s 45 -7.990721 2 C py
16 -6.961010 1 C py 44 -6.163487 2 C px
460 5.925139 19 O s 317 -5.878329 14 N py
101 -5.553665 4 C s 402 -5.535280 17 O s
287 5.502567 13 N px 131 5.431315 5 C px
Vector 97 Occ=0.000000D+00 E= 2.805303D-01
MO Center= 2.3D-01, 5.7D-02, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.584362 7 C s 315 -14.727968 14 N s
257 -12.415109 12 N s 160 11.334644 6 C px
287 -7.319940 13 N px 16 -7.033012 1 C py
489 6.953857 20 O s 43 6.734277 2 C s
45 -6.730963 2 C py 402 6.705177 17 O s
Vector 98 Occ=0.000000D+00 E= 2.888667D-01
MO Center= 4.0D-01, 6.5D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.575671 1 C py 161 11.507057 6 C py
315 -9.640998 14 N s 460 7.942142 19 O s
317 -7.678508 14 N py 43 6.885213 2 C s
257 -6.741989 12 N s 74 -6.606070 3 C py
132 -6.270595 5 C py 188 6.142694 7 C s
Vector 99 Occ=0.000000D+00 E= 2.929158D-01
MO Center= -1.4D-01, 4.0D-01, 2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.086083 7 C s 257 10.043650 12 N s
15 8.655127 1 C px 102 -7.619098 4 C px
14 6.260022 1 C s 160 -6.256819 6 C px
344 -6.160201 15 O s 161 5.267077 6 C py
131 5.239767 5 C px 101 5.058703 4 C s
Vector 100 Occ=0.000000D+00 E= 2.994233D-01
MO Center= 1.0D-01, 7.4D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.378900 7 C s 16 13.308064 1 C py
315 9.892096 14 N s 14 9.242839 1 C s
17 8.999907 1 C pz 101 8.896629 4 C s
74 7.635999 3 C py 44 7.267686 2 C px
162 -7.007751 6 C pz 43 -6.987861 2 C s
Vector 101 Occ=0.000000D+00 E= 2.999215D-01
MO Center= 1.8D-01, 4.7D-01, -4.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.605443 7 C s 16 -14.481494 1 C py
74 -10.145605 3 C py 257 -10.099280 12 N s
315 -8.373318 14 N s 43 8.331026 2 C s
161 7.928693 6 C py 44 -7.789095 2 C px
101 -6.662383 4 C s 104 5.146040 4 C pz
Vector 102 Occ=0.000000D+00 E= 3.026558D-01
MO Center= -4.2D-02, -2.7D-01, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.562861 7 C s 286 17.728928 13 N s
103 14.066445 4 C py 17 9.967477 1 C pz
14 -9.883271 1 C s 44 -8.942046 2 C px
46 -8.524093 2 C pz 257 -8.204914 12 N s
132 -8.060407 5 C py 16 -7.910334 1 C py
Vector 103 Occ=0.000000D+00 E= 3.109904D-01
MO Center= 3.8D-01, 1.9D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -40.906158 7 C s 14 19.600945 1 C s
101 18.336798 4 C s 16 18.254492 1 C py
44 15.825436 2 C px 72 13.141374 3 C s
45 11.739439 2 C py 190 10.968553 7 C py
315 -10.716747 14 N s 160 9.827234 6 C px
Vector 104 Occ=0.000000D+00 E= 3.163812D-01
MO Center= 7.1D-02, -2.7D-03, -6.2D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.646328 7 C s 74 13.683629 3 C py
286 -11.733156 13 N s 287 -10.395405 13 N px
402 10.055446 17 O s 101 9.365531 4 C s
14 9.172596 1 C s 73 -9.031350 3 C px
373 -7.387418 16 O s 103 -7.023013 4 C py
Vector 105 Occ=0.000000D+00 E= 3.172619D-01
MO Center= 1.6D-01, 3.7D-01, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 22.507955 6 C px 315 -21.616322 14 N s
257 19.606843 12 N s 44 18.408341 2 C px
286 10.639332 13 N s 15 -10.240209 1 C px
161 9.118669 6 C py 45 -8.901802 2 C py
103 8.142692 4 C py 460 7.220868 19 O s
Vector 106 Occ=0.000000D+00 E= 3.259443D-01
MO Center= -6.6D-01, -6.6D-02, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.439937 7 C s 16 -4.513734 1 C py
44 -3.983825 2 C px 75 -3.601111 3 C pz
132 -3.598400 5 C py 315 3.451897 14 N s
162 3.357151 6 C pz 45 -3.117341 2 C py
287 -2.918343 13 N px 14 -2.764242 1 C s
Vector 107 Occ=0.000000D+00 E= 3.266342D-01
MO Center= 1.6D-01, 1.7D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.769443 7 C s 45 19.390532 2 C py
103 18.364745 4 C py 286 13.257977 13 N s
101 12.931641 4 C s 257 -12.796489 12 N s
161 12.052388 6 C py 14 10.764118 1 C s
17 -10.450612 1 C pz 15 10.061668 1 C px
Vector 108 Occ=0.000000D+00 E= 3.323014D-01
MO Center= -1.6D-01, -2.4D-01, 8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.138335 12 N s 188 10.667844 7 C s
160 7.897144 6 C px 44 7.704544 2 C px
45 -6.417321 2 C py 315 -6.366003 14 N s
16 -6.228143 1 C py 287 -5.781070 13 N px
132 -5.543118 5 C py 15 -5.437974 1 C px
Vector 109 Occ=0.000000D+00 E= 3.399523D-01
MO Center= -1.1D-01, -8.1D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.695859 7 C s 16 -14.931388 1 C py
101 -12.911597 4 C s 103 -10.923017 4 C py
14 -10.878032 1 C s 257 10.315881 12 N s
315 9.474619 14 N s 45 -9.255817 2 C py
72 -8.839328 3 C s 286 -8.723475 13 N s
Vector 110 Occ=0.000000D+00 E= 3.416534D-01
MO Center= -9.5D-02, -1.2D-02, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -6.670227 12 N s 315 -5.776229 14 N s
188 4.144365 7 C s 44 -3.794790 2 C px
43 3.615311 2 C s 16 -3.328938 1 C py
17 3.150503 1 C pz 46 -3.108844 2 C pz
287 2.716097 13 N px 161 2.607234 6 C py
Vector 111 Occ=0.000000D+00 E= 3.463041D-01
MO Center= 2.4D-01, 9.1D-02, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.589110 7 C s 16 14.499555 1 C py
286 13.020822 13 N s 44 9.738509 2 C px
101 9.071045 4 C s 45 8.577700 2 C py
257 8.433695 12 N s 43 -8.044490 2 C s
103 7.920054 4 C py 14 7.784199 1 C s
Vector 112 Occ=0.000000D+00 E= 3.516841D-01
MO Center= -1.5D-02, -3.7D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.408513 2 C px 15 12.190007 1 C px
188 -11.291137 7 C s 45 10.774767 2 C py
160 -10.046909 6 C px 257 -8.281815 12 N s
103 5.844453 4 C py 227 -5.385700 10 H s
46 -4.990164 2 C pz 190 4.925930 7 C py
Vector 113 Occ=0.000000D+00 E= 3.581540D-01
MO Center= 1.1D-01, 4.3D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.330725 7 C s 45 8.264393 2 C py
101 7.712265 4 C s 286 7.569136 13 N s
16 7.000254 1 C py 14 6.693896 1 C s
103 6.181484 4 C py 44 5.336218 2 C px
17 -4.430856 1 C pz 190 4.355629 7 C py
Vector 114 Occ=0.000000D+00 E= 3.669162D-01
MO Center= 2.5D-02, 5.8D-02, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.342120 3 C px 162 5.751962 6 C pz
17 -4.472660 1 C pz 286 -4.335267 13 N s
74 -4.051077 3 C py 287 3.717282 13 N px
16 3.308768 1 C py 431 3.252067 18 O s
102 -3.227163 4 C px 68 -3.203868 3 C s
Vector 115 Occ=0.000000D+00 E= 3.676230D-01
MO Center= 2.7D-01, 1.1D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.549572 7 C s 16 15.776912 1 C py
101 11.212063 4 C s 14 9.577701 1 C s
15 8.924723 1 C px 72 7.554913 3 C s
74 7.349127 3 C py 43 -7.086521 2 C s
102 -5.928790 4 C px 160 -5.264142 6 C px
Vector 116 Occ=0.000000D+00 E= 3.747369D-01
MO Center= -5.5D-01, -1.2D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.583924 7 C s 257 8.360333 12 N s
101 -8.141957 4 C s 286 7.801730 13 N s
16 -6.917781 1 C py 44 6.685130 2 C px
14 -6.465684 1 C s 72 -6.314383 3 C s
15 -5.832834 1 C px 131 4.500000 5 C px
Vector 117 Occ=0.000000D+00 E= 3.783046D-01
MO Center= -3.4D-01, -6.5D-02, 3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.408732 7 C s 16 11.728664 1 C py
101 9.783631 4 C s 14 7.803528 1 C s
74 7.339695 3 C py 72 7.076275 3 C s
75 -5.810377 3 C pz 102 -4.783660 4 C px
44 4.278979 2 C px 43 -4.215622 2 C s
Vector 118 Occ=0.000000D+00 E= 3.797744D-01
MO Center= 9.8D-01, -1.9D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.866800 7 C s 14 17.854015 1 C s
101 17.270989 4 C s 16 16.385740 1 C py
45 13.215730 2 C py 72 10.770719 3 C s
190 9.625810 7 C py 315 -9.222288 14 N s
17 -7.056467 1 C pz 130 6.986485 5 C s
Vector 119 Occ=0.000000D+00 E= 3.862451D-01
MO Center= -1.4D-01, 1.1D-01, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.928265 7 C s 16 -10.519829 1 C py
74 -9.684504 3 C py 101 -8.262394 4 C s
46 -7.726193 2 C pz 132 7.725675 5 C py
315 -7.087582 14 N s 75 6.030264 3 C pz
287 5.764548 13 N px 14 -5.722360 1 C s
Vector 120 Occ=0.000000D+00 E= 3.956594D-01
MO Center= -3.1D-01, -1.6D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.172256 7 C s 103 11.931101 4 C py
132 -11.281145 5 C py 160 10.876466 6 C px
161 10.585129 6 C py 16 -9.668829 1 C py
15 -9.241576 1 C px 74 -8.960727 3 C py
14 -8.279930 1 C s 72 -7.810155 3 C s
Vector 121 Occ=0.000000D+00 E= 4.007580D-01
MO Center= -3.0D-01, -3.8D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.319525 1 C px 188 -10.056339 7 C s
16 8.840872 1 C py 160 -8.118990 6 C px
257 7.860606 12 N s 72 6.222912 3 C s
102 -5.725950 4 C px 101 5.242696 4 C s
287 5.005230 13 N px 44 -4.871101 2 C px
Vector 122 Occ=0.000000D+00 E= 4.092636D-01
MO Center= 4.7D-01, 2.2D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.099405 14 N s 45 -9.540881 2 C py
259 8.284771 12 N py 188 7.550346 7 C s
161 -7.183310 6 C py 74 5.865787 3 C py
160 -5.784168 6 C px 373 -5.609328 16 O s
75 -5.091242 3 C pz 131 5.078535 5 C px
Vector 123 Occ=0.000000D+00 E= 4.132324D-01
MO Center= -7.4D-01, -6.9D-02, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -7.098249 14 N py 46 6.398429 2 C pz
287 -5.987045 13 N px 188 5.473458 7 C s
260 -5.330515 12 N pz 75 -4.851250 3 C pz
72 -4.472833 3 C s 102 4.322364 4 C px
259 -4.246194 12 N py 161 4.105715 6 C py
Vector 124 Occ=0.000000D+00 E= 4.145131D-01
MO Center= 6.8D-01, -4.0D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.175719 7 C s 45 14.339076 2 C py
14 11.449299 1 C s 103 11.371945 4 C py
132 -10.267909 5 C py 101 9.726507 4 C s
161 7.324258 6 C py 72 6.593051 3 C s
317 -6.196646 14 N py 74 -5.944063 3 C py
Vector 125 Occ=0.000000D+00 E= 4.179659D-01
MO Center= 3.5D-01, 2.0D-01, -9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.842966 7 C s 15 13.279167 1 C px
257 10.457677 12 N s 16 8.388269 1 C py
160 -7.765889 6 C px 43 -6.441254 2 C s
131 5.986022 5 C px 14 5.791781 1 C s
101 5.456550 4 C s 316 5.066452 14 N px
Vector 126 Occ=0.000000D+00 E= 4.226586D-01
MO Center= 1.5D-01, 3.2D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.177093 1 C py 188 10.630043 7 C s
287 -9.833476 13 N px 102 8.926642 4 C px
14 -7.531295 1 C s 131 -6.925775 5 C px
431 -6.674002 18 O s 72 -6.214183 3 C s
101 -5.548375 4 C s 402 5.457097 17 O s
Vector 127 Occ=0.000000D+00 E= 4.284802D-01
MO Center= -4.8D-01, 2.6D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.655991 7 C s 257 8.811054 12 N s
160 -7.378747 6 C px 259 -7.247463 12 N py
72 -7.126670 3 C s 286 7.049170 13 N s
101 -6.615284 4 C s 104 6.245213 4 C pz
15 5.697888 1 C px 14 -5.286851 1 C s
Vector 128 Occ=0.000000D+00 E= 4.315378D-01
MO Center= -5.8D-01, -2.8D-01, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.532716 13 N px 188 6.218557 7 C s
15 5.624860 1 C px 45 -5.464366 2 C py
431 -5.289808 18 O s 73 -5.158832 3 C px
102 4.817195 4 C px 315 -4.713587 14 N s
74 4.268894 3 C py 402 3.934331 17 O s
Vector 129 Occ=0.000000D+00 E= 4.335088D-01
MO Center= -2.2D-01, -1.1D+00, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.801587 7 C s 104 6.599384 4 C pz
289 -5.727153 13 N pz 132 -4.718787 5 C py
16 -4.495233 1 C py 46 -4.487065 2 C pz
103 4.297861 4 C py 45 4.047927 2 C py
286 -3.598208 13 N s 288 -3.481265 13 N py
Vector 130 Occ=0.000000D+00 E= 4.409372D-01
MO Center= 5.2D-01, 3.2D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 38.626086 7 C s 16 -24.765285 1 C py
101 -16.089835 4 C s 43 12.158219 2 C s
14 -11.862098 1 C s 74 -10.533892 3 C py
162 -8.176079 6 C pz 45 -7.900390 2 C py
44 -7.652555 2 C px 72 -7.313696 3 C s
Vector 131 Occ=0.000000D+00 E= 4.470162D-01
MO Center= 9.7D-02, 5.2D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.235276 1 C py 161 -8.834551 6 C py
101 8.633498 4 C s 17 -6.432195 1 C pz
43 -5.709034 2 C s 131 -5.354500 5 C px
216 -5.353933 9 H s 72 5.193562 3 C s
257 5.130627 12 N s 188 -4.944537 7 C s
Vector 132 Occ=0.000000D+00 E= 4.474965D-01
MO Center= 4.8D-01, -2.4D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -13.079621 5 C px 44 11.947569 2 C px
160 11.649331 6 C px 287 -9.935467 13 N px
102 9.216352 4 C px 74 7.977382 3 C py
73 -7.668547 3 C px 257 7.057228 12 N s
188 -6.766716 7 C s 161 6.414849 6 C py
Vector 133 Occ=0.000000D+00 E= 4.523247D-01
MO Center= -5.9D-01, -4.5D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.112215 7 C s 16 -13.076649 1 C py
74 -9.064463 3 C py 101 -7.943285 4 C s
286 7.146099 13 N s 72 -6.955901 3 C s
160 -5.863985 6 C px 14 -5.543027 1 C s
104 5.458820 4 C pz 162 5.001997 6 C pz
Vector 134 Occ=0.000000D+00 E= 4.537068D-01
MO Center= -2.5D-01, 1.2D+00, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.925935 7 C s 14 -11.561424 1 C s
44 -10.833419 2 C px 101 -10.689185 4 C s
45 -10.067445 2 C py 16 -9.920822 1 C py
259 8.720079 12 N py 344 8.315585 15 O s
73 8.176391 3 C px 258 7.687609 12 N px
Vector 135 Occ=0.000000D+00 E= 4.558667D-01
MO Center= 6.3D-01, 8.9D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.656008 7 C s 15 13.785407 1 C px
16 12.788181 1 C py 101 10.782103 4 C s
14 10.699969 1 C s 160 -9.741891 6 C px
317 -9.442663 14 N py 316 8.511153 14 N px
45 8.035974 2 C py 460 7.622672 19 O s
Vector 136 Occ=0.000000D+00 E= 4.588723D-01
MO Center= -7.2D-02, -6.3D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.304908 2 C px 15 -8.528535 1 C px
160 8.358427 6 C px 45 -6.561402 2 C py
316 -5.467533 14 N px 73 -4.390923 3 C px
258 -4.117326 12 N px 288 -4.104703 13 N py
72 3.898397 3 C s 162 3.877038 6 C pz
Vector 137 Occ=0.000000D+00 E= 4.704994D-01
MO Center= 5.6D-02, 7.0D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.616459 1 C py 74 11.561290 3 C py
45 -11.125359 2 C py 46 10.957804 2 C pz
103 -10.340490 4 C py 17 -9.723500 1 C pz
161 -8.595929 6 C py 132 8.054046 5 C py
257 7.342413 12 N s 191 6.819385 7 C pz
Vector 138 Occ=0.000000D+00 E= 4.711764D-01
MO Center= -2.0D-01, 2.6D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.033144 7 C s 45 -13.871633 2 C py
101 -10.368780 4 C s 16 -9.358189 1 C py
14 -8.703306 1 C s 131 6.290007 5 C px
259 5.940342 12 N py 190 -5.819331 7 C py
103 -5.485062 4 C py 72 -5.246995 3 C s
Vector 139 Occ=0.000000D+00 E= 4.770709D-01
MO Center= 6.6D-02, -4.3D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.046696 7 C s 16 -10.774826 1 C py
14 -7.464414 1 C s 101 -7.077854 4 C s
316 -7.024258 14 N px 257 -6.969288 12 N s
132 -6.660139 5 C py 74 -6.654270 3 C py
44 -6.537607 2 C px 402 6.283190 17 O s
Vector 140 Occ=0.000000D+00 E= 4.803068D-01
MO Center= 3.4D-01, -6.7D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.953138 4 C py 132 -16.376036 5 C py
161 14.179030 6 C py 74 -11.448785 3 C py
317 -10.932496 14 N py 45 8.468530 2 C py
288 -7.392438 13 N py 259 -6.298395 12 N py
489 -6.020521 20 O s 188 -5.449643 7 C s
Vector 141 Occ=0.000000D+00 E= 4.882527D-01
MO Center= -3.9D-01, 2.1D-01, 9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.780827 1 C px 317 8.445562 14 N py
45 8.120655 2 C py 259 -7.794472 12 N py
161 -7.590072 6 C py 257 -7.558931 12 N s
373 5.614140 16 O s 39 -5.002820 2 C s
102 4.922850 4 C px 68 4.725920 3 C s
Vector 142 Occ=0.000000D+00 E= 4.922876D-01
MO Center= 2.1D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.793043 4 C py 288 -10.065518 13 N py
74 -8.364188 3 C py 132 -7.624505 5 C py
431 -7.380990 18 O s 44 -6.775629 2 C px
97 6.573266 4 C s 317 -6.326544 14 N py
161 5.869077 6 C py 131 -5.769724 5 C px
Vector 143 Occ=0.000000D+00 E= 4.979179D-01
MO Center= -9.5D-01, 1.0D+00, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.577834 1 C px 188 11.418379 7 C s
160 8.694023 6 C px 402 6.797579 17 O s
259 -6.295545 12 N py 191 6.097247 7 C pz
10 -5.879158 1 C s 102 5.733134 4 C px
287 -5.696995 13 N px 286 -5.679377 13 N s
Vector 144 Occ=0.000000D+00 E= 5.021592D-01
MO Center= -3.8D-03, -6.2D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -13.587196 2 C px 287 12.485469 13 N px
74 -11.161045 3 C py 102 -10.325845 4 C px
73 9.063860 3 C px 15 8.784184 1 C px
315 -6.923878 14 N s 402 -6.736694 17 O s
431 6.729299 18 O s 160 -6.412921 6 C px
center of mass
--------------
x = 0.05618067 y = -0.02611236 z = 0.03375590
moments of inertia (a.u.)
------------------
3797.253690828792 -134.221034968665 -663.328311210628
-134.221034968665 3572.109741519276 201.666633253370
-663.328311210628 201.666633253370 6615.725339278348
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.388532 -3.166927 -3.166927 5.945321
1 0 1 0 0.834954 -0.957803 -0.957803 2.750560
1 0 0 1 -0.212708 -1.192070 -1.192070 2.171432
2 2 0 0 -104.288085 -864.650537 -864.650537 1625.012989
2 1 1 0 0.131299 -37.472166 -37.472166 75.075631
2 1 0 1 -4.900214 -172.980099 -172.980099 341.059984
2 0 2 0 -102.453802 -937.610546 -937.610546 1772.767290
2 0 1 1 0.028605 52.725899 52.725899 -105.423193
2 0 0 2 -75.091471 -137.447199 -137.447199 199.802927
Line search:
step= 1.00 grad=-4.4D-05 hess= 1.8D-05 energy= -960.261406 mode=downhill
new step= 1.21 predicted energy= -960.261407
--------
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 C 6.0000 0.20846612 1.37144573 -0.04670310
2 C 6.0000 -0.99225895 0.69735651 -0.19241499
3 C 6.0000 -1.13427489 -0.78798231 -0.35946889
4 C 6.0000 0.05914994 -1.46386208 0.19778454
5 C 6.0000 1.23251293 -0.82563878 0.39987877
6 C 6.0000 1.34786476 0.56692968 0.23254976
7 C 6.0000 0.32837423 2.84747483 -0.28417844
8 H 1.0000 1.24896296 3.05479336 -0.82406593
9 H 1.0000 0.39191844 3.39412675 0.65729569
10 H 1.0000 -0.53018166 3.22286733 -0.83006611
11 H 1.0000 2.09178572 -1.38165136 0.74221362
12 N 7.0000 -2.22601809 1.37665867 -0.33567957
13 N 7.0000 -0.04371345 -2.85367709 0.50891193
14 N 7.0000 2.64609512 1.10189866 0.45892156
15 O 8.0000 -3.16299911 0.74201565 -0.84600036
16 O 8.0000 -2.37025355 2.52924897 0.06764455
17 O 8.0000 0.96078228 -3.46471486 0.86405126
18 O 8.0000 -1.15045100 -3.37544053 0.41918618
19 O 8.0000 2.78753821 2.31174004 0.64341317
20 O 8.0000 3.59960950 0.32169171 0.48650616
21 O 8.0000 -1.26791187 -1.15058845 -1.74087759
22 H 1.0000 -2.13746125 -0.82055314 -1.98882437
23 H 1.0000 -2.02984408 -1.12826301 0.16437894
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7303367720
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9323142592 2.7617277789 2.2338115808
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.93993E-07
Largest S eigenvalue : 5.83803E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.94D-07 9.29D-07 1.03D-06 1.19D-06 2.97D-06 5.84D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 144597.9
Time prior to 1st pass: 144597.9
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684998
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2613924221 -2.23D+03 4.13D-05 9.55D-05144960.7
d= 0,ls=0.0,diis 2 -960.2614066427 -1.42D-05 5.63D-06 2.23D-06145322.9
d= 0,ls=0.0,diis 3 -960.2614065733 6.94D-08 3.11D-06 4.32D-06145683.9
Total DFT energy = -960.261406573269
One electron energy = -3859.769810395111
Coulomb energy = 1746.995571929597
Exchange-Corr. energy = -120.217504879751
Nuclear repulsion energy = 1272.730336771997
Numeric. integr. density = 125.999942132842
Total iterative time = 1086.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011692D+01
MO Center= 3.3D-01, 2.8D+00, -2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565130 7 C s 176 -0.454895 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142477D+00
MO Center= -5.8D-01, -2.1D+00, 3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.349455 13 N s 423 0.236135 18 O s
394 0.230210 17 O s 249 0.182101 12 N s
Vector 19 Occ=2.000000D+00 E=-1.142118D+00
MO Center= -2.0D+00, 5.2D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.346939 12 N s 365 0.238206 16 O s
336 0.228514 15 O s 278 -0.180622 13 N s
Vector 20 Occ=2.000000D+00 E=-1.139094D+00
MO Center= 2.9D+00, 1.2D+00, 5.1D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391316 14 N s 452 0.263534 19 O s
481 0.261274 20 O s 456 0.151132 19 O s
Vector 21 Occ=2.000000D+00 E=-9.630331D-01
MO Center= -1.7D+00, -8.0D-02, -2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.278826 16 O s 336 0.270888 15 O s
369 -0.198884 16 O s 340 0.193386 15 O s
394 -0.190860 17 O s 423 0.178667 18 O s
510 0.168872 21 O s
Vector 22 Occ=2.000000D+00 E=-9.608219D-01
MO Center= -7.9D-01, -1.8D+00, 3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.299616 17 O s 423 0.299002 18 O s
398 -0.214929 17 O s 427 0.211583 18 O s
336 -0.192246 15 O s 365 0.190839 16 O s
279 -0.173618 13 N px
Vector 23 Occ=2.000000D+00 E=-9.563733D-01
MO Center= 3.0D+00, 1.2D+00, 5.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356180 19 O s 481 0.354973 20 O s
456 -0.255753 19 O s 485 0.250971 20 O s
309 -0.193574 14 N py
Vector 24 Occ=2.000000D+00 E=-9.419291D-01
MO Center= -1.5D+00, -7.9D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.463257 21 O s 514 0.307233 21 O s
64 0.157818 3 C s 506 -0.157124 21 O s
Vector 25 Occ=2.000000D+00 E=-8.112824D-01
MO Center= 3.2D-01, 2.2D-01, 3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.239459 6 C s 6 0.215193 1 C s
35 0.193558 2 C s 122 0.186253 5 C s
93 0.177867 4 C s
Vector 26 Occ=2.000000D+00 E=-7.506404D-01
MO Center= -3.2D-01, -3.9D-01, 8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.264138 4 C s 35 0.206701 2 C s
6 0.169276 1 C s 122 -0.166025 5 C s
Vector 27 Occ=2.000000D+00 E=-7.377857D-01
MO Center= 4.5D-01, 2.7D-01, 9.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251431 6 C s 35 0.182512 2 C s
93 0.151602 4 C s
Vector 28 Occ=2.000000D+00 E=-6.696423D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.294903 7 C s 6 0.221069 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325025D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207485 13 N s 307 -0.171222 14 N s
122 0.168090 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098202D-01
MO Center= -2.6D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318618 3 C s 122 0.265423 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746674D-01
MO Center= 1.2D-01, 9.2D-01, -7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279904 7 C s 6 -0.218742 1 C s
278 -0.150751 13 N s
Vector 32 Occ=2.000000D+00 E=-4.990125D-01
MO Center= -3.8D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.222425 12 N s 340 -0.201093 15 O s
336 -0.187392 15 O s 307 -0.185466 14 N s
369 -0.168574 16 O s 365 -0.164735 16 O s
35 -0.157690 2 C s 485 0.157347 20 O s
481 0.154738 20 O s 151 0.154070 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903188D-01
MO Center= 1.7D-01, -1.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.180793 13 N s 456 0.168507 19 O s
93 -0.163579 4 C s 307 -0.162496 14 N s
452 0.158258 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675224D-01
MO Center= 2.2D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.188445 17 O s 427 0.187802 18 O s
188 0.183683 7 C s 394 0.179370 17 O s
423 0.175997 18 O s 278 -0.172970 13 N s
280 0.168809 13 N py 424 -0.150205 18 O px
Vector 35 Occ=2.000000D+00 E=-4.522965D-01
MO Center= -4.8D-01, 1.7D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.183948 7 C s
Vector 36 Occ=2.000000D+00 E=-4.404948D-01
MO Center= 1.2D+00, 3.2D-01, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.379061 7 C s 16 -0.244887 1 C py
310 -0.231822 14 N pz 14 -0.156689 1 C s
101 -0.154879 4 C s
Vector 37 Occ=2.000000D+00 E=-4.349177D-01
MO Center= -8.9D-01, -8.3D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.227173 13 N pz 252 -0.201464 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.280366D-01
MO Center= 5.1D-01, 7.3D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.200065 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247822D-01
MO Center= 4.0D-01, -2.3D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.152568 14 N px
Vector 40 Occ=2.000000D+00 E=-4.225513D-01
MO Center= -2.9D-01, 5.5D-02, -1.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.258531 7 C s 340 0.176382 15 O s
250 0.169011 12 N px
Vector 41 Occ=2.000000D+00 E=-4.135073D-01
MO Center= 2.6D-02, -5.6D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.171675 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089716D-01
MO Center= -1.3D+00, -5.6D-01, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.177586 3 C s 251 -0.162170 12 N py
Vector 43 Occ=2.000000D+00 E=-4.062328D-01
MO Center= 8.1D-01, -6.2D-01, 3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.145175 14 N py 427 0.141600 18 O s
456 0.139513 19 O s
Vector 44 Occ=2.000000D+00 E=-3.837820D-01
MO Center= 6.5D-01, 5.2D-01, 9.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.143042 1 C s 182 -0.142578 7 C py
124 -0.133001 5 C py 188 0.128879 7 C s
Vector 45 Occ=2.000000D+00 E=-3.752890D-01
MO Center= -4.6D-01, 3.5D-02, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.147671 3 C py
Vector 46 Occ=2.000000D+00 E=-3.319786D-01
MO Center= 3.6D-01, 2.5D+00, -3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.241685 7 C pz 215 -0.211113 9 H s
179 -0.165808 7 C pz 187 -0.158202 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.202659D-01
MO Center= -3.1D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.157219 21 O pz 181 -0.151294 7 C px
123 -0.151126 5 C px
Vector 48 Occ=2.000000D+00 E=-3.051826D-01
MO Center= 5.9D-02, 1.2D+00, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.206249 1 C py 182 -0.169085 7 C py
188 0.160785 7 C s
Vector 49 Occ=2.000000D+00 E=-2.937979D-01
MO Center= 1.5D-01, 1.4D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178273 7 C px 225 0.173070 10 H s
Vector 50 Occ=2.000000D+00 E=-2.666457D-01
MO Center= -5.3D-01, -4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175706 21 O s 511 -0.167682 21 O px
Vector 51 Occ=2.000000D+00 E=-2.489531D-01
MO Center= 3.8D-01, -1.2D-02, -5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.184812 5 C pz 154 0.179793 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206932D-01
MO Center= -5.2D-01, 5.3D-01, -5.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.189390 16 O px 370 0.175465 16 O px
337 0.165139 15 O px 257 -0.163277 12 N s
453 -0.159017 19 O px
Vector 53 Occ=2.000000D+00 E=-2.118577D-01
MO Center= -1.1D+00, -9.6D-01, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.208079 17 O py 400 -0.187695 17 O py
368 -0.173868 16 O pz 339 0.173804 15 O pz
425 -0.167618 18 O py 343 0.162070 15 O pz
372 -0.158067 16 O pz 429 -0.154144 18 O py
Vector 54 Occ=2.000000D+00 E=-2.101609D-01
MO Center= -1.0D+00, -7.4D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.221180 12 N s 188 0.204790 7 C s
368 -0.178615 16 O pz 372 -0.167207 16 O pz
44 0.167148 2 C px 339 0.166677 15 O pz
45 -0.163200 2 C py 343 0.154474 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.079001D-01
MO Center= -4.7D-01, -2.4D+00, 3.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.266695 17 O pz 401 0.242617 17 O pz
426 -0.237121 18 O pz 430 -0.215247 18 O pz
44 -0.190548 2 C px 393 0.179656 17 O pz
257 -0.161444 12 N s 422 -0.158950 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.066304D-01
MO Center= 2.3D+00, 7.8D-01, 4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.265653 14 N s 484 -0.264814 20 O pz
488 -0.242369 20 O pz 455 0.204821 19 O pz
188 0.192541 7 C s 459 0.190105 19 O pz
480 -0.178408 20 O pz 160 0.172252 6 C px
Vector 57 Occ=2.000000D+00 E=-2.030285D-01
MO Center= 1.6D+00, 9.1D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.208744 19 O pz 459 0.191394 19 O pz
482 0.175177 20 O px 484 -0.169977 20 O pz
188 0.169442 7 C s 486 0.157590 20 O px
488 -0.155250 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.931139D-01
MO Center= -9.9D-01, -9.4D-01, -2.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.191811 16 O px 425 0.189940 18 O py
370 -0.181450 16 O px 429 0.179469 18 O py
Vector 59 Occ=2.000000D+00 E=-1.905851D-01
MO Center= -1.6D+00, 6.5D-01, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.229123 16 O px 370 -0.223805 16 O px
338 -0.222533 15 O py 342 -0.202472 15 O py
512 -0.162543 21 O py 362 -0.155262 16 O px
516 -0.152709 21 O py 334 -0.152611 15 O py
Vector 60 Occ=2.000000D+00 E=-1.831327D-01
MO Center= -1.7D-01, -1.6D+00, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.199167 13 N px 396 -0.191658 17 O py
400 -0.191258 17 O py 429 0.181261 18 O py
425 0.177899 18 O py 431 0.166153 18 O s
395 -0.165687 17 O px 132 0.163072 5 C py
402 -0.154615 17 O s
Vector 61 Occ=2.000000D+00 E=-1.814112D-01
MO Center= 2.1D+00, 9.1D-01, 2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.276955 19 O px 457 -0.270074 19 O px
483 0.243477 20 O py 487 0.216121 20 O py
449 -0.187829 19 O px 460 0.179447 19 O s
317 -0.173702 14 N py 479 0.167170 20 O py
Vector 62 Occ=2.000000D+00 E=-1.742783D-01
MO Center= -3.4D-01, -1.3D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.179062 21 O py 512 -0.176177 21 O py
38 -0.176042 2 C pz 9 -0.170371 1 C pz
96 0.158894 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.099146D-01
MO Center= 1.8D-01, 7.2D-02, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219300 6 C pz 158 -0.214724 6 C pz
38 0.195007 2 C pz 42 0.187172 2 C pz
96 0.169041 4 C pz 100 0.163208 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.815264D-02
MO Center= -7.7D-01, 4.7D-02, 3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.218195 12 N pz 13 0.217325 1 C pz
252 -0.194011 12 N pz 9 0.190584 1 C pz
227 -0.173871 10 H s 129 -0.170600 5 C pz
285 0.169403 13 N pz 372 0.165363 16 O pz
343 0.160049 15 O pz 281 0.152467 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.131050D-02
MO Center= 1.3D+00, -8.0D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.850322 7 C s 16 0.541655 1 C py
101 0.338863 4 C s 74 0.338196 3 C py
14 0.285642 1 C s 314 -0.281568 14 N pz
547 0.277885 23 H s 310 -0.246315 14 N pz
43 -0.231950 2 C s 45 0.218292 2 C py
Vector 66 Occ=0.000000D+00 E= 8.351119D-02
MO Center= -7.0D-02, -6.8D-02, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.710103 3 C pz 227 -0.678351 10 H s
537 -0.678316 22 H s 104 0.568101 4 C pz
44 -0.565512 2 C px 189 -0.382338 7 C px
257 -0.377914 12 N s 547 0.355059 23 H s
188 0.298461 7 C s 15 0.289727 1 C px
Vector 67 Occ=0.000000D+00 E= 9.804675D-02
MO Center= 1.3D-01, 3.1D+00, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.503677 7 C s 101 -3.750961 4 C s
14 -3.415722 1 C s 16 -3.360961 1 C py
45 -3.302056 2 C py 43 2.969840 2 C s
74 -2.824453 3 C py 44 -2.620863 2 C px
217 -1.865888 9 H s 207 -1.831727 8 H s
Vector 68 Occ=0.000000D+00 E= 1.119516D-01
MO Center= -1.5D+00, 1.3D-01, -3.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.881843 7 C s 101 -5.946401 4 C s
14 -5.677771 1 C s 72 -4.835398 3 C s
16 -4.123112 1 C py 547 3.982206 23 H s
73 3.700203 3 C px 102 2.943191 4 C px
45 -2.691856 2 C py 190 -2.643484 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192745D-01
MO Center= -5.6D-02, 1.2D+00, 5.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.131080 7 C s 217 -3.588165 9 H s
227 3.061765 10 H s 237 -2.828205 11 H s
191 2.234566 7 C pz 101 -2.033858 4 C s
75 1.956783 3 C pz 131 1.923575 5 C px
537 1.762398 22 H s 74 -1.721990 3 C py
Vector 70 Occ=0.000000D+00 E= 1.249554D-01
MO Center= 1.6D+00, 3.0D-01, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.566055 11 H s 188 -4.252261 7 C s
131 3.853064 5 C px 132 -2.985924 5 C py
217 2.896358 9 H s 207 -2.866568 8 H s
103 2.347863 4 C py 286 2.324323 13 N s
547 2.207815 23 H s 133 1.785701 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.372274D-01
MO Center= -1.5D+00, 5.9D-01, -5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.383361 10 H s 547 3.947928 23 H s
75 -3.606806 3 C pz 16 2.874973 1 C py
188 -2.581206 7 C s 217 -2.573425 9 H s
74 2.493713 3 C py 537 -2.381604 22 H s
104 2.038726 4 C pz 46 1.720855 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407336D-01
MO Center= 2.9D-01, 1.6D+00, -7.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.004825 10 H s 207 -4.579295 8 H s
237 4.209620 11 H s 547 -3.942151 23 H s
189 3.128408 7 C px 73 -3.020984 3 C px
131 -2.933613 5 C px 188 -2.564077 7 C s
132 2.366426 5 C py 16 2.215760 1 C py
Vector 73 Occ=0.000000D+00 E= 1.456472D-01
MO Center= -3.3D-01, 6.4D-01, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.609758 9 H s 227 2.841944 10 H s
191 2.424788 7 C pz 188 2.139331 7 C s
207 1.909442 8 H s 17 -1.725502 1 C pz
75 -1.659456 3 C pz 44 -1.622335 2 C px
257 -1.459885 12 N s 537 -1.340057 22 H s
Vector 74 Occ=0.000000D+00 E= 1.518752D-01
MO Center= 9.3D-02, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.923466 7 C s 257 -7.519819 12 N s
44 -7.228956 2 C px 16 -5.924760 1 C py
315 -5.568957 14 N s 43 5.402271 2 C s
14 -4.548130 1 C s 190 -4.248494 7 C py
101 -4.180663 4 C s 45 -3.506968 2 C py
Vector 75 Occ=0.000000D+00 E= 1.669087D-01
MO Center= 2.6D-01, -1.7D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.318655 13 N s 103 -9.227553 4 C py
161 -3.819013 6 C py 45 -3.721336 2 C py
237 -2.684509 11 H s 72 2.282214 3 C s
132 2.225329 5 C py 160 -2.205740 6 C px
131 2.170958 5 C px 97 2.139433 4 C s
Vector 76 Occ=0.000000D+00 E= 1.782311D-01
MO Center= 9.3D-01, 2.2D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.218024 7 C s 16 -8.908574 1 C py
101 -8.244078 4 C s 14 -7.663921 1 C s
44 -5.685759 2 C px 315 5.292228 14 N s
72 -5.056604 3 C s 190 -4.798899 7 C py
160 -4.497921 6 C px 74 -4.253921 3 C py
Vector 77 Occ=0.000000D+00 E= 1.817200D-01
MO Center= -1.5D-01, 2.2D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.222107 7 C s 16 -11.032138 1 C py
160 10.825284 6 C px 257 9.548013 12 N s
45 -9.025735 2 C py 14 -8.844162 1 C s
101 -8.538633 4 C s 44 8.056346 2 C px
15 -8.016419 1 C px 102 6.690657 4 C px
Vector 78 Occ=0.000000D+00 E= 1.866330D-01
MO Center= -4.6D-02, 9.0D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.864639 7 C s 16 8.075223 1 C py
101 7.161831 4 C s 44 7.031875 2 C px
14 6.867368 1 C s 45 4.558253 2 C py
190 4.241374 7 C py 160 3.905637 6 C px
315 -3.640904 14 N s 74 3.533590 3 C py
Vector 79 Occ=0.000000D+00 E= 1.941735D-01
MO Center= 2.3D-01, 3.9D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.136900 7 C s 14 11.628706 1 C s
101 10.924341 4 C s 16 9.848492 1 C py
190 7.449518 7 C py 45 7.357014 2 C py
286 -6.855000 13 N s 72 6.461839 3 C s
46 6.435064 2 C pz 17 -6.428329 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.977670D-01
MO Center= 5.7D-02, 9.4D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.675038 4 C py 460 -2.932050 19 O s
191 2.900547 7 C pz 315 2.871375 14 N s
547 -2.770144 23 H s 16 -2.667218 1 C py
237 -2.583057 11 H s 373 -2.280658 16 O s
227 2.177772 10 H s 286 -2.104556 13 N s
Vector 81 Occ=0.000000D+00 E= 2.088967D-01
MO Center= -7.8D-01, 9.4D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.652758 3 C px 14 -5.823337 1 C s
101 -5.699273 4 C s 72 -5.531130 3 C s
188 5.480635 7 C s 207 4.820990 8 H s
547 4.470397 23 H s 46 3.855574 2 C pz
130 -3.786035 5 C s 190 -3.721231 7 C py
Vector 82 Occ=0.000000D+00 E= 2.156471D-01
MO Center= -1.3D+00, 5.5D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.477872 23 H s 73 7.465214 3 C px
286 -4.010166 13 N s 207 -3.970079 8 H s
189 3.796238 7 C px 257 -3.433934 12 N s
15 -3.388195 1 C px 74 2.805125 3 C py
160 2.537292 6 C px 103 -2.430984 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174586D-01
MO Center= 5.2D-02, 1.3D+00, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.256428 7 C s 74 10.544306 3 C py
101 10.380164 4 C s 16 9.908254 1 C py
14 9.088692 1 C s 44 6.343544 2 C px
43 -6.273117 2 C s 72 5.934956 3 C s
217 5.122625 9 H s 286 -4.578916 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206444D-01
MO Center= -4.3D-01, 1.9D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.654738 7 C s 102 8.901659 4 C px
257 8.258612 12 N s 160 8.220234 6 C px
14 -8.185020 1 C s 101 -8.007158 4 C s
315 -7.457103 14 N s 45 -7.316743 2 C py
72 -6.842850 3 C s 16 -6.084094 1 C py
Vector 85 Occ=0.000000D+00 E= 2.233748D-01
MO Center= 4.8D-01, 9.1D-01, -7.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.505166 7 C s 44 9.029888 2 C px
257 8.708785 12 N s 315 -5.951518 14 N s
344 -5.527937 15 O s 227 4.552107 10 H s
160 4.379727 6 C px 489 4.343476 20 O s
15 -3.551565 1 C px 46 3.525388 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.305252D-01
MO Center= 1.5D+00, -7.9D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.270638 11 H s 131 7.224606 5 C px
132 -5.345351 5 C py 103 5.220889 4 C py
73 4.838541 3 C px 133 4.729009 5 C pz
286 3.527811 13 N s 162 -2.830202 6 C pz
130 2.295166 5 C s 373 -2.130433 16 O s
Vector 87 Occ=0.000000D+00 E= 2.360364D-01
MO Center= 3.8D-01, 1.1D+00, 1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.867436 7 C s 101 -12.283014 4 C s
14 -12.274997 1 C s 16 -12.123777 1 C py
74 -9.075102 3 C py 227 8.519724 10 H s
190 -8.445443 7 C py 72 -8.260994 3 C s
15 -7.695341 1 C px 191 6.606542 7 C pz
Vector 88 Occ=0.000000D+00 E= 2.403605D-01
MO Center= 6.2D-01, 1.5D-01, -1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.963564 7 C s 237 5.883421 11 H s
131 -5.349989 5 C px 14 -5.041591 1 C s
286 -4.575466 13 N s 489 4.302110 20 O s
373 -4.070013 16 O s 45 -3.706567 2 C py
315 -3.588848 14 N s 191 3.401558 7 C pz
Vector 89 Occ=0.000000D+00 E= 2.444395D-01
MO Center= -4.7D-01, -7.6D-01, 3.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.427000 7 C s 257 -7.674749 12 N s
344 7.330304 15 O s 45 -5.505924 2 C py
44 -4.915319 2 C px 431 4.728985 18 O s
101 -4.612782 4 C s 14 -4.515607 1 C s
16 -4.167546 1 C py 259 4.140504 12 N py
Vector 90 Occ=0.000000D+00 E= 2.475763D-01
MO Center= -5.3D-01, -2.7D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.320559 7 C s 75 12.192775 3 C pz
16 -11.328291 1 C py 74 -9.012560 3 C py
101 -6.905317 4 C s 286 -6.017866 13 N s
46 -5.967406 2 C pz 315 -5.728330 14 N s
547 -5.723097 23 H s 104 -5.429643 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.510007D-01
MO Center= 2.8D-01, -1.4D-01, 9.5D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.609817 7 C s 45 -17.178326 2 C py
286 -14.543209 13 N s 103 -12.143605 4 C py
101 -11.115588 4 C s 14 -10.637539 1 C s
315 9.596004 14 N s 257 8.940605 12 N s
190 -8.337089 7 C py 16 -6.233500 1 C py
Vector 92 Occ=0.000000D+00 E= 2.577516D-01
MO Center= 3.7D-02, 1.0D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.991865 7 C s 207 7.695053 8 H s
16 -7.148726 1 C py 257 -6.376182 12 N s
189 -5.876883 7 C px 46 -5.578598 2 C pz
132 -4.753275 5 C py 44 -4.578053 2 C px
101 -4.452937 4 C s 75 4.333958 3 C pz
Vector 93 Occ=0.000000D+00 E= 2.607460D-01
MO Center= 2.9D-01, 9.8D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.846270 7 C s 16 -16.319421 1 C py
74 -8.742261 3 C py 101 -8.704768 4 C s
14 -7.711567 1 C s 227 -7.158027 10 H s
43 7.059622 2 C s 161 6.815721 6 C py
132 -6.499819 5 C py 315 -6.246673 14 N s
Vector 94 Occ=0.000000D+00 E= 2.680550D-01
MO Center= 1.2D-01, 2.7D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 7.177103 16 O s 315 7.128958 14 N s
259 -6.577803 12 N py 16 -5.460956 1 C py
74 -5.321400 3 C py 286 5.310278 13 N s
103 4.998638 4 C py 344 -4.675688 15 O s
45 4.110220 2 C py 162 -3.881509 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.747203D-01
MO Center= 4.5D-01, 9.3D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.428220 7 C s 315 10.038823 14 N s
74 7.308951 3 C py 16 6.207922 1 C py
160 -6.091912 6 C px 73 -5.483025 3 C px
43 -5.330894 2 C s 101 4.720027 4 C s
15 4.685686 1 C px 287 -4.650165 13 N px
Vector 96 Occ=0.000000D+00 E= 2.789297D-01
MO Center= 4.4D-01, 5.8D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.862278 7 C s 45 7.896199 2 C py
16 6.854093 1 C py 44 6.075778 2 C px
317 5.882320 14 N py 460 -5.862291 19 O s
402 5.602724 17 O s 287 -5.556283 13 N px
131 -5.518682 5 C px 101 5.460165 4 C s
Vector 97 Occ=0.000000D+00 E= 2.805342D-01
MO Center= 2.1D-01, 7.0D-02, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.787451 7 C s 315 -14.751580 14 N s
257 -12.429404 12 N s 160 11.293635 6 C px
287 -7.250537 13 N px 16 -7.142340 1 C py
489 6.861354 20 O s 45 -6.822564 2 C py
43 6.762201 2 C s 14 -6.693961 1 C s
Vector 98 Occ=0.000000D+00 E= 2.888899D-01
MO Center= 4.1D-01, 6.5D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.626584 1 C py 161 11.490809 6 C py
315 -9.637753 14 N s 460 7.980055 19 O s
317 -7.713295 14 N py 43 6.885358 2 C s
257 -6.756116 12 N s 74 -6.616833 3 C py
132 -6.270391 5 C py 188 6.180634 7 C s
Vector 99 Occ=0.000000D+00 E= 2.928929D-01
MO Center= -1.4D-01, 4.0D-01, 2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.084072 7 C s 257 -9.978358 12 N s
15 -8.669233 1 C px 102 7.585445 4 C px
14 -6.270039 1 C s 160 6.251156 6 C px
344 6.154396 15 O s 161 -5.361533 6 C py
131 -5.227187 5 C px 101 -5.025256 4 C s
Vector 100 Occ=0.000000D+00 E= 2.994653D-01
MO Center= 1.1D-01, 7.7D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.535899 7 C s 16 13.479313 1 C py
315 10.004349 14 N s 14 9.249826 1 C s
17 9.189752 1 C pz 101 8.925843 4 C s
74 7.733258 3 C py 44 7.297984 2 C px
162 -7.154826 6 C pz 43 -7.049522 2 C s
Vector 101 Occ=0.000000D+00 E= 2.999363D-01
MO Center= 1.9D-01, 4.6D-01, -3.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.238908 7 C s 16 -14.273142 1 C py
257 -10.057226 12 N s 74 -9.993524 3 C py
315 -8.257616 14 N s 43 8.199325 2 C s
161 7.888645 6 C py 44 -7.663059 2 C px
101 -6.487100 4 C s 104 5.033248 4 C pz
Vector 102 Occ=0.000000D+00 E= 3.026917D-01
MO Center= -4.7D-02, -2.8D-01, -7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.875136 7 C s 286 -17.868109 13 N s
103 -14.138558 4 C py 14 10.019948 1 C s
17 -9.852352 1 C pz 44 8.988823 2 C px
46 8.441905 2 C pz 257 8.193367 12 N s
132 8.110435 5 C py 16 8.054775 1 C py
Vector 103 Occ=0.000000D+00 E= 3.109999D-01
MO Center= 3.9D-01, 1.9D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -40.920123 7 C s 14 19.597723 1 C s
101 18.281653 4 C s 16 18.268278 1 C py
44 15.854980 2 C px 72 13.140262 3 C s
45 11.710618 2 C py 190 10.964115 7 C py
315 -10.786798 14 N s 160 9.903496 6 C px
Vector 104 Occ=0.000000D+00 E= 3.163724D-01
MO Center= 7.2D-02, -1.7D-05, -5.4D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.705991 7 C s 74 13.656625 3 C py
286 -11.821155 13 N s 287 -10.336501 13 N px
402 10.056831 17 O s 101 9.356075 4 C s
14 9.222602 1 C s 73 -8.976236 3 C px
373 -7.368799 16 O s 103 -7.104329 4 C py
Vector 105 Occ=0.000000D+00 E= 3.172919D-01
MO Center= 1.6D-01, 3.7D-01, 8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 22.499557 6 C px 315 -21.643404 14 N s
257 19.609063 12 N s 44 18.444129 2 C px
286 10.572851 13 N s 15 -10.147273 1 C px
161 9.215864 6 C py 45 -8.844382 2 C py
103 8.131491 4 C py 460 7.300073 19 O s
Vector 106 Occ=0.000000D+00 E= 3.260195D-01
MO Center= -6.6D-01, -7.2D-02, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.014733 7 C s 16 -4.643003 1 C py
44 -3.716128 2 C px 75 -3.563935 3 C pz
315 3.547805 14 N s 45 -3.546968 2 C py
132 -3.458771 5 C py 162 3.221240 6 C pz
14 -2.933781 1 C s 287 -2.913468 13 N px
Vector 107 Occ=0.000000D+00 E= 3.266085D-01
MO Center= 1.5D-01, 1.8D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.795914 7 C s 45 19.385263 2 C py
103 18.306923 4 C py 286 13.145658 13 N s
257 -13.017880 12 N s 101 12.934425 4 C s
161 12.029687 6 C py 14 10.791737 1 C s
17 -10.483970 1 C pz 15 10.195240 1 C px
Vector 108 Occ=0.000000D+00 E= 3.324036D-01
MO Center= -1.5D-01, -2.4D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.048653 12 N s 188 10.423307 7 C s
160 7.914950 6 C px 44 7.676970 2 C px
315 -6.440070 14 N s 45 -6.259352 2 C py
16 -6.131164 1 C py 287 -5.785031 13 N px
132 -5.587774 5 C py 15 -5.375969 1 C px
Vector 109 Occ=0.000000D+00 E= 3.400020D-01
MO Center= -1.2D-01, -8.0D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.423347 7 C s 16 -14.796830 1 C py
101 -12.765181 4 C s 103 -10.817696 4 C py
14 -10.791606 1 C s 257 10.370529 12 N s
315 9.480581 14 N s 45 -9.141130 2 C py
72 -8.792847 3 C s 286 -8.654688 13 N s
Vector 110 Occ=0.000000D+00 E= 3.416849D-01
MO Center= -9.8D-02, -9.4D-03, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.626610 12 N s 315 5.837184 14 N s
188 -4.172902 7 C s 44 3.720882 2 C px
43 -3.629810 2 C s 16 3.347133 1 C py
17 -3.095086 1 C pz 46 3.050822 2 C pz
287 -2.684210 13 N px 161 -2.627829 6 C py
Vector 111 Occ=0.000000D+00 E= 3.462994D-01
MO Center= 2.5D-01, 8.3D-02, 7.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.797993 7 C s 16 14.605155 1 C py
286 13.081422 13 N s 44 9.673958 2 C px
101 9.131231 4 C s 45 8.665736 2 C py
257 8.311567 12 N s 43 -8.028311 2 C s
103 8.021320 4 C py 14 7.871960 1 C s
Vector 112 Occ=0.000000D+00 E= 3.516997D-01
MO Center= -1.5D-02, -3.8D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.460026 2 C px 15 -12.226854 1 C px
188 11.321673 7 C s 45 -10.776782 2 C py
160 10.029349 6 C px 257 8.355905 12 N s
103 -5.858934 4 C py 227 5.390365 10 H s
46 4.975225 2 C pz 190 -4.942928 7 C py
Vector 113 Occ=0.000000D+00 E= 3.581708D-01
MO Center= 1.2D-01, 4.3D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.094939 7 C s 45 -8.204313 2 C py
101 -7.587986 4 C s 286 -7.549448 13 N s
16 -6.883663 1 C py 14 -6.598403 1 C s
103 -6.168724 4 C py 44 -5.256569 2 C px
17 4.473367 1 C pz 190 -4.299939 7 C py
Vector 114 Occ=0.000000D+00 E= 3.668958D-01
MO Center= 3.9D-02, 6.4D-02, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.320766 3 C px 162 5.713879 6 C pz
17 -4.451407 1 C pz 286 -4.403956 13 N s
74 -3.913592 3 C py 287 3.748850 13 N px
16 3.596320 1 C py 102 -3.308400 4 C px
431 3.299027 18 O s 68 -3.217057 3 C s
Vector 115 Occ=0.000000D+00 E= 3.676078D-01
MO Center= 2.5D-01, 1.0D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.773913 7 C s 16 -15.836983 1 C py
101 -11.278934 4 C s 14 -9.674848 1 C s
15 -8.937177 1 C px 72 -7.640771 3 C s
74 -7.475357 3 C py 43 7.072338 2 C s
102 5.860792 4 C px 160 5.257796 6 C px
Vector 116 Occ=0.000000D+00 E= 3.747453D-01
MO Center= -5.5D-01, -1.1D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.272900 7 C s 257 -8.300682 12 N s
101 7.989940 4 C s 286 -7.743400 13 N s
16 6.781898 1 C py 44 -6.705304 2 C px
14 6.327921 1 C s 72 6.226213 3 C s
15 5.794042 1 C px 131 -4.512927 5 C px
Vector 117 Occ=0.000000D+00 E= 3.783646D-01
MO Center= -3.5D-01, -6.5D-02, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.067991 7 C s 16 -12.056498 1 C py
101 -10.053021 4 C s 14 -8.087152 1 C s
74 -7.439480 3 C py 72 -7.256727 3 C s
75 5.868487 3 C pz 102 4.855191 4 C px
44 -4.396602 2 C px 43 4.276435 2 C s
Vector 118 Occ=0.000000D+00 E= 3.797708D-01
MO Center= 1.0D+00, -2.0D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.773375 7 C s 14 -17.835179 1 C s
101 -17.178623 4 C s 16 -16.312371 1 C py
45 -13.183159 2 C py 72 -10.749901 3 C s
190 -9.613029 7 C py 315 9.248560 14 N s
17 7.133384 1 C pz 130 -6.964960 5 C s
Vector 119 Occ=0.000000D+00 E= 3.863441D-01
MO Center= -1.3D-01, 1.1D-01, 7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.547901 7 C s 16 -10.329395 1 C py
74 -9.551679 3 C py 101 -8.038326 4 C s
132 7.768604 5 C py 46 -7.727351 2 C pz
315 -7.101407 14 N s 75 5.988835 3 C pz
287 5.788109 13 N px 44 -5.653713 2 C px
Vector 120 Occ=0.000000D+00 E= 3.957172D-01
MO Center= -3.2D-01, -1.6D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.210868 7 C s 103 -11.923920 4 C py
132 11.257224 5 C py 160 -10.863144 6 C px
161 -10.575468 6 C py 16 9.702588 1 C py
15 9.222244 1 C px 74 9.006202 3 C py
14 8.285530 1 C s 72 7.822092 3 C s
Vector 121 Occ=0.000000D+00 E= 4.007634D-01
MO Center= -3.1D-01, -3.7D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.337398 1 C px 188 10.073043 7 C s
16 -8.895202 1 C py 160 8.168778 6 C px
257 -7.902034 12 N s 72 -6.229791 3 C s
102 5.744658 4 C px 101 -5.219843 4 C s
287 -5.029565 13 N px 44 4.859011 2 C px
Vector 122 Occ=0.000000D+00 E= 4.092422D-01
MO Center= 4.8D-01, 2.2D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.080690 14 N s 45 9.468721 2 C py
259 -8.259326 12 N py 188 -7.540504 7 C s
161 7.140738 6 C py 74 -5.820872 3 C py
160 5.732678 6 C px 373 5.573776 16 O s
131 -5.062171 5 C px 75 5.028083 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.132503D-01
MO Center= -7.3D-01, -7.8D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 7.213326 14 N py 46 -6.364791 2 C pz
287 5.993062 13 N px 260 5.347044 12 N pz
188 -5.180899 7 C s 75 4.788886 3 C pz
72 4.404202 3 C s 259 4.355031 12 N py
102 -4.281711 4 C px 161 -4.236571 6 C py
Vector 124 Occ=0.000000D+00 E= 4.145140D-01
MO Center= 6.6D-01, -3.9D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.305331 7 C s 45 -14.312231 2 C py
14 -11.504407 1 C s 103 -11.326137 4 C py
132 10.180845 5 C py 101 -9.769197 4 C s
161 -7.253953 6 C py 72 -6.704420 3 C s
317 6.074870 14 N py 74 5.973325 3 C py
Vector 125 Occ=0.000000D+00 E= 4.180146D-01
MO Center= 3.5D-01, 1.9D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.845249 7 C s 15 13.265974 1 C px
257 10.462121 12 N s 16 8.431596 1 C py
160 -7.776410 6 C px 43 -6.426461 2 C s
131 6.008111 5 C px 14 5.801907 1 C s
101 5.433943 4 C s 316 5.059271 14 N px
Vector 126 Occ=0.000000D+00 E= 4.226586D-01
MO Center= 1.5D-01, 3.3D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.176682 1 C py 188 10.672268 7 C s
287 -9.775862 13 N px 102 8.880417 4 C px
14 -7.554033 1 C s 131 -6.857517 5 C px
431 -6.638770 18 O s 72 -6.234210 3 C s
101 -5.560947 4 C s 402 5.420587 17 O s
Vector 127 Occ=0.000000D+00 E= 4.285156D-01
MO Center= -4.7D-01, 2.5D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.557137 7 C s 257 -8.812130 12 N s
160 7.391064 6 C px 259 7.225195 12 N py
72 7.080366 3 C s 286 -6.999461 13 N s
101 6.565226 4 C s 104 -6.258007 4 C pz
15 -5.697091 1 C px 14 5.236668 1 C s
Vector 128 Occ=0.000000D+00 E= 4.315376D-01
MO Center= -5.7D-01, -2.9D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.494908 13 N px 188 -5.967642 7 C s
15 -5.743352 1 C px 45 5.339459 2 C py
431 5.252617 18 O s 73 5.094655 3 C px
102 -4.769956 4 C px 315 4.667203 14 N s
74 -4.243271 3 C py 402 -3.925460 17 O s
Vector 129 Occ=0.000000D+00 E= 4.335359D-01
MO Center= -2.2D-01, -1.1D+00, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.910215 7 C s 104 -6.643470 4 C pz
289 5.710440 13 N pz 132 4.650545 5 C py
16 4.546373 1 C py 46 4.484926 2 C pz
103 -4.305601 4 C py 45 -4.208272 2 C py
286 3.625812 13 N s 288 3.476092 13 N py
Vector 130 Occ=0.000000D+00 E= 4.409214D-01
MO Center= 5.2D-01, 3.1D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 38.806475 7 C s 16 -24.900840 1 C py
101 -16.113651 4 C s 43 12.154136 2 C s
14 -11.918536 1 C s 74 -10.494083 3 C py
162 -8.153445 6 C pz 45 -7.913070 2 C py
44 -7.659596 2 C px 72 -7.362552 3 C s
Vector 131 Occ=0.000000D+00 E= 4.470218D-01
MO Center= 8.7D-02, 5.1D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -22.292072 1 C py 161 8.785497 6 C py
101 -8.658347 4 C s 17 6.397820 1 C pz
43 5.691115 2 C s 131 5.399388 5 C px
216 5.356135 9 H s 72 -5.241241 3 C s
257 -5.140204 12 N s 188 5.020157 7 C s
Vector 132 Occ=0.000000D+00 E= 4.475230D-01
MO Center= 4.8D-01, -2.4D-01, -4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -13.078092 5 C px 44 11.899101 2 C px
160 11.686815 6 C px 287 -9.936539 13 N px
102 9.231787 4 C px 74 7.998793 3 C py
73 -7.607272 3 C px 257 7.062926 12 N s
188 -6.686764 7 C s 161 6.457495 6 C py
Vector 133 Occ=0.000000D+00 E= 4.523188D-01
MO Center= -5.8D-01, -4.5D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.846200 7 C s 16 12.641707 1 C py
74 8.944185 3 C py 101 7.705595 4 C s
286 -7.055570 13 N s 72 6.837066 3 C s
160 5.937683 6 C px 104 -5.461101 4 C pz
14 5.407944 1 C s 162 -5.122354 6 C pz
Vector 134 Occ=0.000000D+00 E= 4.537882D-01
MO Center= -2.4D-01, 1.2D+00, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.380190 7 C s 14 -11.785722 1 C s
101 -10.838552 4 C s 44 -10.802164 2 C px
45 -10.267809 2 C py 16 -10.096617 1 C py
259 8.720150 12 N py 344 8.266253 15 O s
73 8.253494 3 C px 258 7.671270 12 N px
Vector 135 Occ=0.000000D+00 E= 4.559418D-01
MO Center= 6.1D-01, 9.2D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.093115 7 C s 15 13.849735 1 C px
16 12.693339 1 C py 101 10.590525 4 C s
14 10.490173 1 C s 160 -9.621454 6 C px
317 -9.593734 14 N py 316 8.446558 14 N px
45 7.774891 2 C py 460 7.679091 19 O s
Vector 136 Occ=0.000000D+00 E= 4.589500D-01
MO Center= -7.0D-02, -6.3D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -10.366135 2 C px 15 8.644803 1 C px
160 -8.434832 6 C px 45 6.524987 2 C py
316 5.522179 14 N px 73 4.427893 3 C px
258 4.167887 12 N px 288 4.105248 13 N py
162 -3.901770 6 C pz 72 -3.870200 3 C s
Vector 137 Occ=0.000000D+00 E= 4.704936D-01
MO Center= 4.0D-02, 7.1D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.499452 1 C py 74 -11.682804 3 C py
45 11.451848 2 C py 46 -10.988950 2 C pz
103 10.528270 4 C py 17 9.722109 1 C pz
161 8.734048 6 C py 132 -8.179159 5 C py
257 -7.421325 12 N s 191 -6.851066 7 C pz
Vector 138 Occ=0.000000D+00 E= 4.712454D-01
MO Center= -1.8D-01, 2.6D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.008927 7 C s 45 13.659732 2 C py
101 10.336033 4 C s 16 9.493187 1 C py
14 8.667246 1 C s 131 -6.259300 5 C px
259 -5.935588 12 N py 190 5.758299 7 C py
103 5.295812 4 C py 72 5.232472 3 C s
Vector 139 Occ=0.000000D+00 E= 4.771128D-01
MO Center= 7.1D-02, -4.3D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.087267 7 C s 16 -10.633370 1 C py
14 -7.479048 1 C s 316 -7.049497 14 N px
101 -7.046872 4 C s 257 -6.952471 12 N s
44 -6.458805 2 C px 74 -6.430288 3 C py
132 -6.419303 5 C py 402 6.301357 17 O s
Vector 140 Occ=0.000000D+00 E= 4.803010D-01
MO Center= 3.4D-01, -6.6D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.859287 4 C py 132 -16.421182 5 C py
161 14.220946 6 C py 74 -11.394983 3 C py
317 -10.949503 14 N py 45 8.314025 2 C py
288 -7.325167 13 N py 259 -6.207163 12 N py
489 -5.984901 20 O s 315 5.352530 14 N s
Vector 141 Occ=0.000000D+00 E= 4.883240D-01
MO Center= -3.9D-01, 2.0D-01, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.746339 1 C px 317 8.385003 14 N py
45 8.103557 2 C py 259 -7.798105 12 N py
161 -7.567422 6 C py 257 -7.528033 12 N s
373 5.624220 16 O s 39 -4.992096 2 C s
102 4.924544 4 C px 68 4.720172 3 C s
Vector 142 Occ=0.000000D+00 E= 4.923144D-01
MO Center= 2.1D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.853439 4 C py 288 -10.068902 13 N py
74 -8.422212 3 C py 132 -7.692940 5 C py
431 -7.423854 18 O s 44 -6.745788 2 C px
97 6.573761 4 C s 317 -6.323422 14 N py
161 5.908292 6 C py 131 -5.830018 5 C px
Vector 143 Occ=0.000000D+00 E= 4.979208D-01
MO Center= -9.5D-01, 1.0D+00, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.526361 1 C px 188 -11.412289 7 C s
160 -8.642568 6 C px 402 -6.758638 17 O s
259 6.283999 12 N py 191 -6.084107 7 C pz
10 5.882637 1 C s 286 5.753569 13 N s
102 -5.644657 4 C px 287 5.574948 13 N px
Vector 144 Occ=0.000000D+00 E= 5.021751D-01
MO Center= -8.0D-03, -6.5D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -13.641016 2 C px 287 12.524831 13 N px
74 -11.148203 3 C py 102 -10.372070 4 C px
73 9.042396 3 C px 15 8.901566 1 C px
315 -6.886298 14 N s 402 -6.795495 17 O s
431 6.727779 18 O s 160 -6.471737 6 C px
center of mass
--------------
x = 0.05606740 y = -0.02601520 z = 0.03430218
moments of inertia (a.u.)
------------------
3796.489433790045 -134.808587504163 -663.402553593479
-134.808587504163 3572.030864312071 200.897695837918
-663.402553593479 200.897695837918 6614.030893218999
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.389223 -3.160768 -3.160768 5.932314
1 0 1 0 0.834412 -0.963658 -0.963658 2.761728
1 0 0 1 -0.215188 -1.224500 -1.224500 2.233812
2 2 0 0 -104.284843 -864.519774 -864.519774 1624.754705
2 1 1 0 0.122201 -37.624373 -37.624373 75.370947
2 1 0 1 -4.900759 -173.003662 -173.003662 341.106565
2 0 2 0 -102.435820 -937.293756 -937.293756 1772.151691
2 0 1 1 0.016539 52.539227 52.539227 -105.061915
2 0 0 2 -75.096320 -137.563763 -137.563763 200.031207
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.393944 2.591657 -0.088256 -0.000164 -0.000003 -0.000370
2 C -1.875098 1.317813 -0.363612 0.000148 0.000044 -0.000236
3 C -2.143469 -1.489071 -0.679298 0.000127 0.000152 0.000739
4 C 0.111777 -2.766298 0.373759 -0.000203 0.000069 0.000099
5 C 2.329112 -1.560231 0.755661 0.000099 -0.000032 -0.000347
6 C 2.547095 1.071342 0.439455 0.000011 0.000007 0.000418
7 C 0.620537 5.380947 -0.537019 0.000071 0.000069 0.000075
8 H 2.360198 5.772722 -1.557259 -0.000057 -0.000060 -0.000060
9 H 0.740618 6.413970 1.242109 0.000089 -0.000008 -0.000031
10 H -1.001898 6.090336 -1.568597 -0.000115 -0.000004 0.000196
11 H 3.952902 -2.610942 1.402580 -0.000035 0.000029 0.000127
12 N -4.206564 2.601508 -0.634342 -0.000043 0.000045 0.000023
13 N -0.082606 -5.392668 0.961704 -0.000073 -0.000128 -0.000092
14 N 5.000395 2.082287 0.867236 0.000107 -0.000024 -0.000094
15 O -5.977202 1.402206 -1.598709 0.000030 0.000056 0.000088
16 O -4.479130 4.779588 0.127830 -0.000004 -0.000213 -0.000105
17 O 1.815615 -6.547362 1.632820 0.000101 -0.000002 -0.000022
18 O -2.174037 -6.378658 0.792147 0.000011 0.000148 0.000029
19 O 5.267683 4.368555 1.215875 -0.000032 -0.000063 -0.000055
20 O 6.802276 0.607909 0.919363 -0.000007 0.000005 0.000087
21 O -2.396006 -2.174297 -3.289782 0.000050 0.000065 -0.000233
22 H -4.039216 -1.550621 -3.758333 -0.000024 -0.000087 0.000035
23 H -3.835849 -2.132108 0.310631 -0.000087 -0.000065 -0.000271
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1117.77 |
----------------------------------------
| WALL | 0.29 | 1119.14 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -960.26140657 -2.6D-05 0.00023 0.00005 0.01103 0.03936 148125.8
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 1.38469 -0.00007
2 Stretch 1 6 1.42248 0.00013
3 Stretch 1 7 1.49981 -0.00003
4 Stretch 2 3 1.50143 -0.00010
5 Stretch 2 12 1.41568 -0.00004
6 Stretch 3 4 1.48041 -0.00014
7 Stretch 3 21 1.43444 0.00019
8 Stretch 3 23 1.09190 -0.00004
9 Stretch 4 5 1.35091 -0.00001
10 Stretch 4 13 1.42792 -0.00004
11 Stretch 5 6 1.40732 -0.00007
12 Stretch 5 11 1.07921 0.00000
13 Stretch 6 14 1.42226 0.00002
14 Stretch 7 8 1.08717 -0.00003
15 Stretch 7 9 1.09052 -0.00003
16 Stretch 7 10 1.08445 -0.00001
17 Stretch 12 15 1.24142 -0.00009
18 Stretch 12 16 1.22961 -0.00023
19 Stretch 13 17 1.22821 0.00008
20 Stretch 13 18 1.22685 -0.00008
21 Stretch 14 19 1.23197 -0.00007
22 Stretch 14 20 1.23234 -0.00001
23 Stretch 21 22 0.96256 -0.00002
24 Bend 1 2 3 125.12242 0.00002
25 Bend 1 2 12 122.19266 0.00007
26 Bend 1 6 5 121.15337 -0.00005
27 Bend 1 6 14 123.34309 0.00006
28 Bend 1 7 8 109.51172 -0.00002
29 Bend 1 7 9 111.17939 0.00001
30 Bend 1 7 10 110.92088 -0.00003
31 Bend 2 1 6 116.09778 -0.00004
32 Bend 2 1 7 122.12455 0.00002
33 Bend 2 3 4 109.48275 0.00008
34 Bend 2 3 21 111.47136 -0.00005
35 Bend 2 3 23 109.42055 0.00003
36 Bend 2 12 15 117.00506 0.00001
37 Bend 2 12 16 121.25323 0.00002
38 Bend 3 2 12 112.39607 -0.00009
39 Bend 3 4 5 122.73924 0.00003
40 Bend 3 4 13 117.92464 -0.00004
41 Bend 3 21 22 104.21465 -0.00001
42 Bend 4 3 21 108.79574 -0.00004
43 Bend 4 3 23 109.77487 0.00002
44 Bend 4 5 6 121.39223 -0.00002
45 Bend 4 5 11 119.71028 0.00001
46 Bend 4 13 17 119.22967 0.00000
47 Bend 4 13 18 117.58001 -0.00007
48 Bend 5 4 13 119.32779 0.00001
49 Bend 5 6 14 115.34634 -0.00001
50 Bend 6 1 7 121.57732 0.00003
51 Bend 6 5 11 118.83293 0.00001
52 Bend 6 14 19 119.86870 -0.00003
53 Bend 6 14 20 118.14399 0.00002
54 Bend 8 7 9 106.48671 0.00001
55 Bend 8 7 10 110.75675 0.00005
56 Bend 9 7 10 107.88988 -0.00002
57 Bend 15 12 16 121.70210 -0.00003
58 Bend 17 13 18 123.18534 0.00007
59 Bend 19 14 20 121.97497 0.00001
60 Bend 21 3 23 107.86826 -0.00003
61 Torsion 1 2 3 4 23.28558 -0.00002
62 Torsion 1 2 3 21 -97.13904 0.00001
63 Torsion 1 2 3 23 143.63368 0.00007
64 Torsion 1 2 12 15 159.16864 0.00003
65 Torsion 1 2 12 16 -23.08286 0.00001
66 Torsion 1 6 5 4 5.32416 -0.00003
67 Torsion 1 6 5 11 -171.74495 0.00000
68 Torsion 1 6 14 19 12.30536 -0.00001
69 Torsion 1 6 14 20 -168.94724 -0.00004
70 Torsion 2 1 6 5 -2.41204 0.00002
71 Torsion 2 1 6 14 -177.64028 0.00000
72 Torsion 2 1 7 8 -138.43296 0.00004
73 Torsion 2 1 7 9 104.16769 0.00004
74 Torsion 2 1 7 10 -15.88598 0.00007
75 Torsion 2 3 4 5 -19.70326 0.00001
76 Torsion 2 3 4 13 161.35485 0.00004
77 Torsion 2 3 21 22 -69.56460 -0.00001
78 Torsion 3 2 1 6 -13.24597 0.00002
79 Torsion 3 2 1 7 161.68393 0.00006
80 Torsion 3 2 12 15 -14.95168 0.00003
81 Torsion 3 2 12 16 162.79681 0.00001
82 Torsion 3 4 5 6 7.32772 0.00000
83 Torsion 3 4 5 11 -175.62846 -0.00004
84 Torsion 3 4 13 17 173.83760 -0.00003
85 Torsion 3 4 13 18 -6.94842 -0.00004
86 Torsion 4 3 2 12 -162.79855 -0.00001
87 Torsion 4 3 21 22 169.60804 -0.00005
88 Torsion 4 5 6 14 -179.08601 -0.00001
89 Torsion 5 4 3 21 102.33909 -0.00002
90 Torsion 5 4 3 23 -139.83495 -0.00008
91 Torsion 5 4 13 17 -5.14154 -0.00001
92 Torsion 5 4 13 18 174.07244 -0.00002
93 Torsion 5 6 1 7 -177.37201 -0.00001
94 Torsion 5 6 14 19 -163.17661 -0.00003
95 Torsion 5 6 14 20 15.57079 -0.00006
96 Torsion 6 1 2 12 173.40360 0.00001
97 Torsion 6 1 7 8 36.22175 0.00008
98 Torsion 6 1 7 9 -81.17759 0.00007
99 Torsion 6 1 7 10 158.76873 0.00011
100 Torsion 6 5 4 13 -173.74463 -0.00003
101 Torsion 7 1 2 12 -11.66650 0.00005
102 Torsion 7 1 6 14 7.39974 -0.00004
103 Torsion 11 5 4 13 3.29918 -0.00006
104 Torsion 11 5 6 14 3.84489 0.00003
105 Torsion 12 2 3 21 76.77683 0.00002
106 Torsion 12 2 3 23 -42.45045 0.00008
107 Torsion 13 4 3 21 -76.60279 0.00000
108 Torsion 13 4 3 23 41.22316 -0.00006
109 Torsion 22 21 3 23 50.58143 -0.00003
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92376E-07
Largest S eigenvalue : 5.84700E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.92D-07 9.28D-07 1.03D-06 1.19D-06 2.96D-06 5.85D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 146845.8
Time prior to 1st pass: 146845.8
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684998
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2613220630 -2.23D+03 7.41D-05 6.01D-04147258.9
d= 0,ls=0.0,diis 2 -960.2614106200 -8.86D-05 1.16D-05 1.01D-05147670.6
d= 0,ls=0.0,diis 3 -960.2614106281 -8.08D-09 6.30D-06 1.88D-05148082.6
Total DFT energy = -960.261410628051
One electron energy = -3859.680329983921
Coulomb energy = 1746.952542059160
Exchange-Corr. energy = -120.217170952521
Nuclear repulsion energy = 1272.683548249232
Numeric. integr. density = 125.999942717699
Total iterative time = 1236.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011692D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565130 7 C s 176 -0.454896 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142528D+00
MO Center= -3.3D-01, -2.6D+00, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.372401 13 N s 423 -0.251526 18 O s
394 -0.245819 17 O s
Vector 19 Occ=2.000000D+00 E=-1.142050D+00
MO Center= -2.2D+00, 1.0D+00, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.370153 12 N s 365 -0.253827 16 O s
336 -0.243621 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139065D+00
MO Center= 2.9D+00, 1.2D+00, 5.1D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391298 14 N s 452 -0.263455 19 O s
481 -0.261392 20 O s 456 -0.151077 19 O s
Vector 21 Occ=2.000000D+00 E=-9.630107D-01
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.275531 16 O s 336 -0.267532 15 O s
369 0.196637 16 O s 394 0.195597 17 O s
340 -0.191142 15 O s 423 -0.183491 18 O s
510 -0.168934 21 O s
Vector 22 Occ=2.000000D+00 E=-9.608225D-01
MO Center= -8.2D-01, -1.8D+00, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.296439 17 O s 423 -0.296250 18 O s
398 0.212578 17 O s 427 -0.209447 18 O s
336 0.196465 15 O s 365 -0.195213 16 O s
279 0.172076 13 N px
Vector 23 Occ=2.000000D+00 E=-9.563423D-01
MO Center= 3.0D+00, 1.2D+00, 5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356255 19 O s 481 0.354967 20 O s
456 -0.255731 19 O s 485 0.250865 20 O s
309 -0.193454 14 N py
Vector 24 Occ=2.000000D+00 E=-9.419334D-01
MO Center= -1.5D+00, -7.8D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.462990 21 O s 514 0.307081 21 O s
64 0.157636 3 C s 506 -0.157034 21 O s
Vector 25 Occ=2.000000D+00 E=-8.112745D-01
MO Center= 3.2D-01, 2.2D-01, 3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.239469 6 C s 6 0.215125 1 C s
35 0.193486 2 C s 122 0.186309 5 C s
93 0.177997 4 C s
Vector 26 Occ=2.000000D+00 E=-7.506646D-01
MO Center= -3.2D-01, -3.9D-01, 8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.264356 4 C s 35 -0.206471 2 C s
6 -0.169379 1 C s 122 0.165853 5 C s
Vector 27 Occ=2.000000D+00 E=-7.377862D-01
MO Center= 4.5D-01, 2.7D-01, 9.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251445 6 C s 35 -0.182908 2 C s
93 -0.151129 4 C s
Vector 28 Occ=2.000000D+00 E=-6.696115D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.294964 7 C s 6 -0.221079 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325136D-01
MO Center= 3.9D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207522 13 N s 307 -0.171252 14 N s
122 0.168184 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098488D-01
MO Center= -2.6D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318638 3 C s 122 -0.265375 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746541D-01
MO Center= 1.2D-01, 9.2D-01, -8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279973 7 C s 6 0.218790 1 C s
278 0.150669 13 N s
Vector 32 Occ=2.000000D+00 E=-4.990249D-01
MO Center= -3.8D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.222613 12 N s 340 -0.201243 15 O s
336 -0.187512 15 O s 307 -0.185270 14 N s
369 -0.168654 16 O s 365 -0.164841 16 O s
35 -0.157845 2 C s 485 0.157280 20 O s
481 0.154645 20 O s 151 0.153932 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903146D-01
MO Center= 1.7D-01, -1.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181018 13 N s 456 -0.168590 19 O s
93 0.163655 4 C s 307 0.162684 14 N s
452 -0.158347 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675299D-01
MO Center= 2.2D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.188633 17 O s 427 -0.187422 18 O s
188 -0.182994 7 C s 394 -0.179501 17 O s
423 -0.175666 18 O s 278 0.172774 13 N s
280 -0.168790 13 N py
Vector 35 Occ=2.000000D+00 E=-4.522821D-01
MO Center= -4.7D-01, 1.6D-01, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.181256 7 C s
Vector 36 Occ=2.000000D+00 E=-4.404958D-01
MO Center= 1.2D+00, 3.2D-01, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.380507 7 C s 16 0.245915 1 C py
310 0.231540 14 N pz 14 0.157559 1 C s
101 0.155674 4 C s
Vector 37 Occ=2.000000D+00 E=-4.349343D-01
MO Center= -8.9D-01, -8.2D-01, 1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.227113 13 N pz 252 -0.202265 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.279982D-01
MO Center= 5.2D-01, 7.2D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.200356 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.248050D-01
MO Center= 4.0D-01, -2.3D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.152649 14 N px
Vector 40 Occ=2.000000D+00 E=-4.225348D-01
MO Center= -2.9D-01, 5.1D-02, -1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.259484 7 C s 340 0.175612 15 O s
250 0.169319 12 N px 16 0.150272 1 C py
Vector 41 Occ=2.000000D+00 E=-4.135254D-01
MO Center= 2.3D-02, -5.6D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.171810 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.090048D-01
MO Center= -1.3D+00, -5.6D-01, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.177310 3 C s 251 -0.162221 12 N py
Vector 43 Occ=2.000000D+00 E=-4.062187D-01
MO Center= 8.1D-01, -6.2D-01, 3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.145330 14 N py 427 0.141568 18 O s
456 0.139600 19 O s
Vector 44 Occ=2.000000D+00 E=-3.837915D-01
MO Center= 6.5D-01, 5.2D-01, 9.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.143036 1 C s 182 -0.142532 7 C py
124 -0.132993 5 C py
Vector 45 Occ=2.000000D+00 E=-3.752778D-01
MO Center= -4.6D-01, 3.6D-02, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.147619 3 C py
Vector 46 Occ=2.000000D+00 E=-3.319988D-01
MO Center= 3.5D-01, 2.5D+00, -3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241697 7 C pz 215 0.211260 9 H s
179 0.165810 7 C pz 187 0.158340 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.202489D-01
MO Center= -3.0D-02, 1.3D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.157532 21 O pz 123 -0.151254 5 C px
181 -0.151062 7 C px
Vector 48 Occ=2.000000D+00 E=-3.052136D-01
MO Center= 6.0D-02, 1.2D+00, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.206129 1 C py 182 0.168943 7 C py
188 -0.161686 7 C s
Vector 49 Occ=2.000000D+00 E=-2.937369D-01
MO Center= 1.5D-01, 1.4D+00, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.178503 7 C px 225 0.172811 10 H s
Vector 50 Occ=2.000000D+00 E=-2.667169D-01
MO Center= -5.3D-01, -4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.175677 21 O s 511 0.167583 21 O px
Vector 51 Occ=2.000000D+00 E=-2.489357D-01
MO Center= 3.8D-01, -1.3D-02, -4.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.185053 5 C pz 154 -0.179732 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206954D-01
MO Center= -5.1D-01, 5.3D-01, -3.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.188941 16 O px 370 0.175058 16 O px
337 0.164895 15 O px 257 -0.163217 12 N s
453 -0.158941 19 O px
Vector 53 Occ=2.000000D+00 E=-2.118817D-01
MO Center= -1.1D+00, -1.0D+00, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.210171 17 O py 400 0.189603 17 O py
339 -0.171658 15 O pz 368 0.171277 16 O pz
425 0.167674 18 O py 343 -0.160068 15 O pz
372 0.155640 16 O pz 429 0.154155 18 O py
Vector 54 Occ=2.000000D+00 E=-2.101572D-01
MO Center= -1.0D+00, -4.3D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.221049 12 N s 188 -0.203250 7 C s
368 0.181129 16 O pz 372 0.169452 16 O pz
339 -0.169041 15 O pz 44 -0.167793 2 C px
45 0.163076 2 C py 343 -0.156674 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.079097D-01
MO Center= -4.7D-01, -2.4D+00, 3.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.266709 17 O pz 401 -0.242670 17 O pz
426 0.237427 18 O pz 430 0.215528 18 O pz
44 0.191398 2 C px 393 -0.179661 17 O pz
257 0.163181 12 N s 422 0.159154 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.066685D-01
MO Center= 2.3D+00, 7.8D-01, 4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.265989 14 N s 484 -0.264042 20 O pz
488 -0.241690 20 O pz 455 0.203394 19 O pz
188 0.192555 7 C s 459 0.188833 19 O pz
480 -0.177899 20 O pz 160 0.172895 6 C px
Vector 57 Occ=2.000000D+00 E=-2.030329D-01
MO Center= 1.6D+00, 9.2D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.209811 19 O pz 459 -0.192356 19 O pz
482 -0.174642 20 O px 484 0.170744 20 O pz
188 -0.170528 7 C s 486 -0.157115 20 O px
488 0.155945 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.931116D-01
MO Center= -9.7D-01, -9.8D-01, -2.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.191020 18 O py 366 0.187856 16 O px
429 -0.180508 18 O py 370 0.177594 16 O px
Vector 59 Occ=2.000000D+00 E=-1.905764D-01
MO Center= -1.6D+00, 6.9D-01, -3.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.232474 16 O px 370 0.226951 16 O px
338 0.224202 15 O py 342 0.203977 15 O py
512 0.160496 21 O py 362 0.157543 16 O px
334 0.153756 15 O py 516 0.150682 21 O py
Vector 60 Occ=2.000000D+00 E=-1.831180D-01
MO Center= -1.9D-01, -1.6D+00, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.199706 13 N px 396 -0.191234 17 O py
400 -0.190901 17 O py 429 0.181483 18 O py
425 0.178108 18 O py 431 0.166580 18 O s
395 -0.165321 17 O px 132 0.162746 5 C py
402 -0.154610 17 O s
Vector 61 Occ=2.000000D+00 E=-1.814296D-01
MO Center= 2.1D+00, 9.2D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.277809 19 O px 457 0.270854 19 O px
483 -0.243575 20 O py 487 -0.216193 20 O py
449 0.188411 19 O px 460 -0.179390 19 O s
317 0.173616 14 N py 479 -0.167234 20 O py
Vector 62 Occ=2.000000D+00 E=-1.743339D-01
MO Center= -3.4D-01, -1.3D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.178841 21 O py 38 -0.176199 2 C pz
512 -0.175985 21 O py 9 -0.170380 1 C pz
96 0.158832 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.098966D-01
MO Center= 1.8D-01, 7.2D-02, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219251 6 C pz 158 0.214544 6 C pz
38 -0.194986 2 C pz 42 -0.187289 2 C pz
96 -0.169143 4 C pz 100 -0.163374 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.813235D-02
MO Center= -7.7D-01, 5.0D-02, 3.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.218573 12 N pz 13 0.217419 1 C pz
252 -0.194271 12 N pz 9 0.190662 1 C pz
227 -0.172223 10 H s 129 -0.170564 5 C pz
285 0.169584 13 N pz 372 0.165632 16 O pz
343 0.160229 15 O pz 281 0.152576 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.130027D-02
MO Center= 1.3D+00, -8.2D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.850974 7 C s 16 -0.541180 1 C py
101 -0.339300 4 C s 74 -0.338019 3 C py
14 -0.286702 1 C s 314 0.281458 14 N pz
547 -0.276582 23 H s 310 0.246240 14 N pz
43 0.232205 2 C s 45 -0.218325 2 C py
Vector 66 Occ=0.000000D+00 E= 8.351129D-02
MO Center= -7.1D-02, -6.9D-02, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.708050 3 C pz 227 -0.680369 10 H s
537 -0.678322 22 H s 104 0.567605 4 C pz
44 -0.567600 2 C px 189 -0.383840 7 C px
257 -0.381513 12 N s 547 0.352057 23 H s
188 0.293303 7 C s 15 0.290605 1 C px
Vector 67 Occ=0.000000D+00 E= 9.804477D-02
MO Center= 1.3D-01, 3.1D+00, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.513338 7 C s 101 3.753812 4 C s
14 3.425113 1 C s 16 3.360766 1 C py
45 3.298520 2 C py 43 -2.980960 2 C s
74 2.829541 3 C py 44 2.620945 2 C px
217 1.863857 9 H s 227 1.835921 10 H s
Vector 68 Occ=0.000000D+00 E= 1.119582D-01
MO Center= -1.5D+00, 1.3D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.885363 7 C s 101 5.948082 4 C s
14 5.684568 1 C s 72 4.828269 3 C s
16 4.123473 1 C py 547 -3.984123 23 H s
73 -3.697024 3 C px 102 -2.946918 4 C px
45 2.686778 2 C py 190 2.639643 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192696D-01
MO Center= -7.5D-02, 1.2D+00, 4.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.180902 7 C s 217 3.607770 9 H s
227 -3.069481 10 H s 237 2.798346 11 H s
191 -2.258141 7 C pz 101 2.053251 4 C s
75 -1.944259 3 C pz 131 -1.900170 5 C px
537 -1.766583 22 H s 74 1.717652 3 C py
Vector 70 Occ=0.000000D+00 E= 1.249068D-01
MO Center= 1.7D+00, 2.9D-01, 4.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.583681 11 H s 188 4.279229 7 C s
131 -3.868397 5 C px 132 2.999381 5 C py
217 -2.912685 9 H s 207 2.866291 8 H s
103 -2.361416 4 C py 286 -2.327485 13 N s
547 -2.187566 23 H s 133 -1.789492 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.372500D-01
MO Center= -1.6D+00, 5.5D-01, -4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.294176 10 H s 547 -3.983697 23 H s
75 3.616561 3 C pz 16 -2.848029 1 C py
188 2.621990 7 C s 217 2.520860 9 H s
74 -2.481603 3 C py 537 2.383166 22 H s
104 -2.048058 4 C pz 46 -1.714960 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407479D-01
MO Center= 3.2D-01, 1.6D+00, -8.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.986889 10 H s 207 -4.627525 8 H s
237 4.192664 11 H s 547 -3.903731 23 H s
189 3.131740 7 C px 73 -2.993855 3 C px
131 -2.923254 5 C px 188 -2.603660 7 C s
132 2.348364 5 C py 16 2.215926 1 C py
Vector 73 Occ=0.000000D+00 E= 1.455812D-01
MO Center= -3.4D-01, 6.5D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.633514 9 H s 227 2.906417 10 H s
191 2.446819 7 C pz 188 2.091764 7 C s
207 1.880512 8 H s 17 -1.748904 1 C pz
75 -1.683161 3 C pz 44 -1.584421 2 C px
257 -1.420015 12 N s 537 -1.350742 22 H s
Vector 74 Occ=0.000000D+00 E= 1.518475D-01
MO Center= 1.0D-01, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.961946 7 C s 257 7.507422 12 N s
44 7.200733 2 C px 16 5.953033 1 C py
315 5.588305 14 N s 43 -5.426883 2 C s
14 4.575247 1 C s 190 4.254387 7 C py
101 4.197293 4 C s 45 3.508364 2 C py
Vector 75 Occ=0.000000D+00 E= 1.669035D-01
MO Center= 2.6D-01, -1.7D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.319522 13 N s 103 -9.224589 4 C py
161 -3.802160 6 C py 45 -3.743828 2 C py
237 -2.699658 11 H s 72 2.279714 3 C s
132 2.211041 5 C py 131 2.160960 5 C px
160 -2.145098 6 C px 97 2.136239 4 C s
Vector 76 Occ=0.000000D+00 E= 1.782429D-01
MO Center= 9.5D-01, 2.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.511374 7 C s 16 -9.022398 1 C py
101 -8.355237 4 C s 14 -7.788107 1 C s
44 -5.692101 2 C px 315 5.294825 14 N s
72 -5.121748 3 C s 190 -4.884213 7 C py
160 -4.479012 6 C px 74 -4.313726 3 C py
Vector 77 Occ=0.000000D+00 E= 1.817925D-01
MO Center= -1.7D-01, 2.3D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.091308 7 C s 16 -10.960269 1 C py
160 10.873928 6 C px 257 9.599168 12 N s
45 -8.983987 2 C py 14 -8.815022 1 C s
101 -8.507293 4 C s 44 8.131501 2 C px
15 -8.012809 1 C px 102 6.700663 4 C px
Vector 78 Occ=0.000000D+00 E= 1.865509D-01
MO Center= -4.2D-02, 9.0D-01, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.831631 7 C s 16 8.038619 1 C py
101 7.133229 4 C s 44 6.966667 2 C px
14 6.860152 1 C s 45 4.565571 2 C py
190 4.221580 7 C py 160 3.809928 6 C px
315 -3.562111 14 N s 74 3.518897 3 C py
Vector 79 Occ=0.000000D+00 E= 1.942318D-01
MO Center= 2.5D-01, 3.9D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.084372 7 C s 14 -11.622471 1 C s
101 -10.911789 4 C s 16 -9.811941 1 C py
190 -7.439856 7 C py 45 -7.302188 2 C py
286 6.829283 13 N s 72 -6.455115 3 C s
46 -6.436602 2 C pz 17 6.410974 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.977128D-01
MO Center= 5.1D-02, 9.5D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.679029 4 C py 191 -2.918946 7 C pz
460 2.894532 19 O s 315 -2.817949 14 N s
547 2.771040 23 H s 16 2.739441 1 C py
237 2.607704 11 H s 373 2.303152 16 O s
227 -2.155051 10 H s 286 2.112468 13 N s
Vector 81 Occ=0.000000D+00 E= 2.089981D-01
MO Center= -7.9D-01, 9.3D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.700153 3 C px 14 -5.775271 1 C s
101 -5.650148 4 C s 72 -5.498121 3 C s
188 5.335493 7 C s 207 4.798553 8 H s
547 4.525402 23 H s 46 3.865599 2 C pz
130 -3.775269 5 C s 190 -3.692532 7 C py
Vector 82 Occ=0.000000D+00 E= 2.156731D-01
MO Center= -1.2D+00, 8.2D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.413624 23 H s 73 7.384864 3 C px
286 -4.006845 13 N s 207 -3.998881 8 H s
189 3.870390 7 C px 257 -3.505753 12 N s
15 -3.429299 1 C px 74 2.796845 3 C py
160 2.529839 6 C px 103 -2.454720 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174709D-01
MO Center= 3.6D-02, 1.3D+00, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.034106 7 C s 74 -10.563707 3 C py
101 -10.303157 4 C s 16 -9.828773 1 C py
14 -9.018630 1 C s 44 -6.435286 2 C px
43 6.256163 2 C s 72 -5.861228 3 C s
217 -5.115793 9 H s 286 4.598601 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206440D-01
MO Center= -4.3D-01, 2.4D-01, -2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.127860 7 C s 102 8.904196 4 C px
14 -8.325578 1 C s 160 8.188268 6 C px
257 8.183086 12 N s 101 -8.174349 4 C s
315 -7.379807 14 N s 45 -7.321072 2 C py
72 -6.915307 3 C s 16 -6.246067 1 C py
Vector 85 Occ=0.000000D+00 E= 2.233681D-01
MO Center= 4.8D-01, 9.0D-01, -7.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.191647 7 C s 44 9.034479 2 C px
257 8.774198 12 N s 315 -6.046318 14 N s
344 -5.552007 15 O s 227 4.576093 10 H s
160 4.446062 6 C px 489 4.375763 20 O s
15 -3.594744 1 C px 46 3.559866 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.304383D-01
MO Center= 1.5D+00, -8.0D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.278770 11 H s 131 7.231485 5 C px
132 -5.338271 5 C py 103 5.206974 4 C py
73 4.852281 3 C px 133 4.757314 5 C pz
286 3.518261 13 N s 162 -2.851431 6 C pz
130 2.331384 5 C s 373 -2.165098 16 O s
Vector 87 Occ=0.000000D+00 E= 2.360127D-01
MO Center= 3.8D-01, 1.1D+00, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.039368 7 C s 101 12.356889 4 C s
14 12.347434 1 C s 16 12.248022 1 C py
74 9.162442 3 C py 227 -8.455985 10 H s
190 8.431855 7 C py 72 8.270933 3 C s
15 7.648839 1 C px 191 -6.715689 7 C pz
Vector 88 Occ=0.000000D+00 E= 2.403641D-01
MO Center= 6.2D-01, 1.4D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.054859 7 C s 237 -5.851356 11 H s
131 5.326671 5 C px 14 5.057150 1 C s
286 4.646773 13 N s 489 -4.251101 20 O s
373 4.090113 16 O s 45 3.819105 2 C py
315 3.565265 14 N s 101 3.397304 4 C s
Vector 89 Occ=0.000000D+00 E= 2.444060D-01
MO Center= -4.7D-01, -7.6D-01, 3.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.317952 7 C s 257 7.690433 12 N s
344 -7.351301 15 O s 45 5.445352 2 C py
44 4.925204 2 C px 431 -4.691220 18 O s
101 4.566171 4 C s 14 4.482154 1 C s
16 4.154567 1 C py 259 -4.151996 12 N py
Vector 90 Occ=0.000000D+00 E= 2.475907D-01
MO Center= -5.4D-01, -2.8D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.531540 7 C s 75 12.204180 3 C pz
16 -11.346406 1 C py 74 -8.956422 3 C py
101 -6.976142 4 C s 286 -6.143919 13 N s
46 -6.003218 2 C pz 547 -5.698525 23 H s
315 -5.620266 14 N s 104 -5.452916 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.509499D-01
MO Center= 2.9D-01, -1.4D-01, -1.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.512843 7 C s 45 17.185225 2 C py
286 14.499325 13 N s 103 12.150254 4 C py
101 11.067753 4 C s 14 10.614994 1 C s
315 -9.755342 14 N s 257 -8.886103 12 N s
190 8.334235 7 C py 16 6.147905 1 C py
Vector 92 Occ=0.000000D+00 E= 2.577771D-01
MO Center= 5.8D-02, 1.0D+00, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.995032 7 C s 207 -7.725526 8 H s
16 7.271234 1 C py 257 6.323867 12 N s
189 5.980318 7 C px 46 5.578045 2 C pz
132 4.885401 5 C py 44 4.606412 2 C px
101 4.486746 4 C s 75 -4.315723 3 C pz
Vector 93 Occ=0.000000D+00 E= 2.608330D-01
MO Center= 2.7D-01, 9.9D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.637868 7 C s 16 -16.116126 1 C py
74 -8.666093 3 C py 101 -8.582136 4 C s
14 -7.626941 1 C s 227 -7.128977 10 H s
43 7.014813 2 C s 161 6.741382 6 C py
132 -6.366876 5 C py 315 -6.308169 14 N s
Vector 94 Occ=0.000000D+00 E= 2.681215D-01
MO Center= 1.1D-01, 2.6D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 -7.138713 16 O s 315 -6.992960 14 N s
259 6.544885 12 N py 16 5.718116 1 C py
74 5.465903 3 C py 286 -5.332322 13 N s
103 -5.055942 4 C py 344 4.632222 15 O s
45 -4.115319 2 C py 162 3.865923 6 C pz
Vector 95 Occ=0.000000D+00 E= 2.746890D-01
MO Center= 4.4D-01, 9.3D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.307100 7 C s 315 10.048921 14 N s
74 7.304602 3 C py 160 -6.179587 6 C px
16 6.154047 1 C py 73 -5.439442 3 C px
43 -5.305348 2 C s 15 4.772348 1 C px
101 4.677822 4 C s 287 -4.587896 13 N px
Vector 96 Occ=0.000000D+00 E= 2.790289D-01
MO Center= 4.3D-01, 6.1D-01, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.654634 7 C s 45 8.121961 2 C py
16 7.202470 1 C py 44 6.282075 2 C px
460 -5.969317 19 O s 317 5.840122 14 N py
101 5.658111 4 C s 14 5.614013 1 C s
402 5.397823 17 O s 287 -5.349498 13 N px
Vector 97 Occ=0.000000D+00 E= 2.804424D-01
MO Center= 2.4D-01, 5.2D-02, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.393376 7 C s 315 -14.757772 14 N s
257 -12.514312 12 N s 160 11.410715 6 C px
287 -7.447847 13 N px 16 -7.052531 1 C py
489 7.029663 20 O s 402 6.821355 17 O s
43 6.710963 2 C s 14 -6.552304 1 C s
Vector 98 Occ=0.000000D+00 E= 2.886730D-01
MO Center= 4.0D-01, 6.5D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -11.404388 6 C py 16 11.314081 1 C py
315 9.307229 14 N s 460 -7.858607 19 O s
317 7.647667 14 N py 43 -6.675779 2 C s
74 6.529182 3 C py 257 6.473347 12 N s
132 6.191916 5 C py 188 -5.617913 7 C s
Vector 99 Occ=0.000000D+00 E= 2.929425D-01
MO Center= -1.5D-01, 4.0D-01, 2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.989844 7 C s 257 -10.019116 12 N s
15 -8.651893 1 C px 102 7.604227 4 C px
160 6.312788 6 C px 14 -6.225778 1 C s
344 6.196148 15 O s 131 -5.258081 5 C px
161 -5.184608 6 C py 101 -5.002518 4 C s
Vector 100 Occ=0.000000D+00 E= 2.994283D-01
MO Center= 1.2D-01, 7.2D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.911996 7 C s 16 -13.097583 1 C py
315 -9.850885 14 N s 17 -9.110735 1 C pz
14 -9.046058 1 C s 101 -8.692944 4 C s
74 -7.469539 3 C py 44 -7.092696 2 C px
162 7.079653 6 C pz 43 6.872708 2 C s
Vector 101 Occ=0.000000D+00 E= 2.999641D-01
MO Center= 1.8D-01, 4.9D-01, -1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.278586 7 C s 16 -14.754564 1 C py
74 -10.265801 3 C py 257 -10.241496 12 N s
315 -8.512536 14 N s 43 8.446785 2 C s
161 8.008864 6 C py 44 -7.919509 2 C px
101 -6.876373 4 C s 104 5.108515 4 C pz
Vector 102 Occ=0.000000D+00 E= 3.026409D-01
MO Center= -4.6D-02, -2.8D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.643193 7 C s 286 17.789360 13 N s
103 14.097550 4 C py 14 -9.926593 1 C s
17 9.910171 1 C pz 44 -8.942746 2 C px
46 -8.467691 2 C pz 257 -8.184333 12 N s
132 -8.074347 5 C py 16 -7.949205 1 C py
Vector 103 Occ=0.000000D+00 E= 3.109535D-01
MO Center= 3.7D-01, 2.0D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -41.488403 7 C s 14 19.913534 1 C s
101 18.520786 4 C s 16 18.428266 1 C py
44 15.777172 2 C px 72 13.278966 3 C s
45 11.878402 2 C py 190 11.120298 7 C py
315 -10.559957 14 N s 160 9.611256 6 C px
Vector 104 Occ=0.000000D+00 E= 3.165211D-01
MO Center= 1.0D-01, -3.4D-02, -3.0D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.886713 7 C s 74 -13.387841 3 C py
286 12.065864 13 N s 287 10.390388 13 N px
402 -10.181039 17 O s 101 -8.953869 4 C s
14 -8.917953 1 C s 73 8.856038 3 C px
103 7.394857 4 C py 15 -7.168954 1 C px
Vector 105 Occ=0.000000D+00 E= 3.173085D-01
MO Center= 1.4D-01, 3.9D-01, 7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -22.533385 6 C px 315 21.755568 14 N s
257 -19.788931 12 N s 44 -18.765682 2 C px
286 -10.115189 13 N s 15 9.896777 1 C px
161 -9.393366 6 C py 45 8.703616 2 C py
103 -7.908344 4 C py 460 -7.386322 19 O s
Vector 106 Occ=0.000000D+00 E= 3.258788D-01
MO Center= -6.5D-01, -7.5D-02, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.651173 2 C px 132 4.315648 5 C py
162 -3.920958 6 C pz 75 3.803171 3 C pz
16 3.572896 1 C py 257 3.509662 12 N s
317 3.357751 14 N py 188 -3.321219 7 C s
287 3.223426 13 N px 489 2.967921 20 O s
Vector 107 Occ=0.000000D+00 E= 3.265728D-01
MO Center= 1.5D-01, 1.8D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.028173 7 C s 45 19.528953 2 C py
103 18.140923 4 C py 286 13.170421 13 N s
101 12.901820 4 C s 257 -12.558510 12 N s
161 11.870577 6 C py 14 10.923123 1 C s
17 -10.401072 1 C pz 15 9.868414 1 C px
Vector 108 Occ=0.000000D+00 E= 3.322612D-01
MO Center= -1.6D-01, -2.4D-01, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.261536 12 N s 188 -11.006752 7 C s
160 -7.935823 6 C px 44 -7.777038 2 C px
45 6.579103 2 C py 16 6.388969 1 C py
315 6.341962 14 N s 287 5.791586 13 N px
132 5.545722 5 C py 15 5.528779 1 C px
Vector 109 Occ=0.000000D+00 E= 3.400293D-01
MO Center= -9.3D-02, -8.2D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.165294 7 C s 16 15.145648 1 C py
101 13.042784 4 C s 14 11.066506 1 C s
103 11.018253 4 C py 257 -10.357699 12 N s
315 -9.473625 14 N s 45 9.435161 2 C py
72 8.933059 3 C s 286 8.818040 13 N s
Vector 110 Occ=0.000000D+00 E= 3.416976D-01
MO Center= -8.1D-02, -3.5D-02, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -6.559063 12 N s 315 -5.565653 14 N s
44 -3.810033 2 C px 188 3.704019 7 C s
43 3.446176 2 C s 16 -3.186164 1 C py
46 -3.174188 2 C pz 17 3.133887 1 C pz
287 2.799775 13 N px 161 2.556314 6 C py
Vector 111 Occ=0.000000D+00 E= 3.462978D-01
MO Center= 2.1D-01, 1.1D-01, 9.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.396123 7 C s 16 -14.461448 1 C py
286 -12.958813 13 N s 44 -9.975333 2 C px
101 -8.925341 4 C s 257 -8.799973 12 N s
45 -8.308751 2 C py 43 8.078788 2 C s
103 -7.789046 4 C py 14 -7.682188 1 C s
Vector 112 Occ=0.000000D+00 E= 3.516737D-01
MO Center= -1.1D-02, -3.5D-01, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.269178 2 C px 15 -12.171185 1 C px
188 11.363442 7 C s 45 -10.745090 2 C py
160 10.109603 6 C px 257 8.058240 12 N s
103 -5.791943 4 C py 227 5.391194 10 H s
46 4.992927 2 C pz 190 -4.914892 7 C py
Vector 113 Occ=0.000000D+00 E= 3.581979D-01
MO Center= 1.1D-01, 4.3D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.693767 7 C s 45 8.426992 2 C py
101 7.821623 4 C s 286 7.546755 13 N s
16 7.165396 1 C py 14 6.841346 1 C s
103 6.266013 4 C py 44 5.287896 2 C px
190 4.457921 7 C py 17 -4.437033 1 C pz
Vector 114 Occ=0.000000D+00 E= 3.669231D-01
MO Center= 2.0D-02, 5.7D-02, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.315454 3 C px 162 -5.632971 6 C pz
286 4.429421 13 N s 17 4.358108 1 C pz
74 3.954404 3 C py 287 -3.783721 13 N px
16 -3.614879 1 C py 102 3.369397 4 C px
431 -3.295230 18 O s 68 3.203846 3 C s
Vector 115 Occ=0.000000D+00 E= 3.676342D-01
MO Center= 2.7D-01, 1.1D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.198144 7 C s 16 15.532386 1 C py
101 10.999193 4 C s 14 9.427971 1 C s
15 8.904399 1 C px 72 7.438315 3 C s
74 7.376577 3 C py 43 -7.022131 2 C s
102 -5.770410 4 C px 160 -5.283042 6 C px
Vector 116 Occ=0.000000D+00 E= 3.748521D-01
MO Center= -5.5D-01, -1.5D-01, -9.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.913689 7 C s 101 8.723171 4 C s
257 -8.508903 12 N s 286 -7.944199 13 N s
16 7.557725 1 C py 14 7.022885 1 C s
72 6.698445 3 C s 44 -6.584492 2 C px
15 6.003752 1 C px 131 -4.469090 5 C px
Vector 117 Occ=0.000000D+00 E= 3.782862D-01
MO Center= -3.4D-01, -5.4D-02, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.854593 7 C s 16 11.395528 1 C py
101 9.454404 4 C s 14 7.566542 1 C s
74 7.155674 3 C py 72 6.847523 3 C s
75 -5.687062 3 C pz 102 -4.614056 4 C px
44 4.365274 2 C px 43 -4.111846 2 C s
Vector 118 Occ=0.000000D+00 E= 3.798015D-01
MO Center= 9.8D-01, -1.9D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.698254 7 C s 14 -17.767642 1 C s
101 -17.113637 4 C s 16 -16.335672 1 C py
45 -13.012026 2 C py 72 -10.705160 3 C s
190 -9.563106 7 C py 315 9.176004 14 N s
17 7.071838 1 C pz 130 -6.889933 5 C s
Vector 119 Occ=0.000000D+00 E= 3.861671D-01
MO Center= -1.4D-01, 1.2D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.844568 7 C s 16 10.463940 1 C py
74 9.654806 3 C py 101 8.196229 4 C s
46 7.725993 2 C pz 132 -7.717742 5 C py
315 7.122904 14 N s 75 -6.057416 3 C pz
287 -5.779272 13 N px 14 5.698000 1 C s
Vector 120 Occ=0.000000D+00 E= 3.957495D-01
MO Center= -3.0D-01, -1.6D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.133092 7 C s 103 11.967041 4 C py
132 -11.297234 5 C py 160 10.678857 6 C px
161 10.549940 6 C py 16 -9.603788 1 C py
15 -9.001225 1 C px 74 -8.938356 3 C py
14 -8.271062 1 C s 257 7.768783 12 N s
Vector 121 Occ=0.000000D+00 E= 4.007895D-01
MO Center= -3.0D-01, -3.8D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.451448 1 C px 188 -10.202892 7 C s
16 8.999215 1 C py 160 -8.288751 6 C px
257 7.608601 12 N s 72 6.333507 3 C s
102 -5.782887 4 C px 101 5.368840 4 C s
44 -5.040399 2 C px 287 4.959552 13 N px
Vector 122 Occ=0.000000D+00 E= 4.092955D-01
MO Center= 4.8D-01, 2.2D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.127011 14 N s 45 -9.408078 2 C py
259 8.282371 12 N py 161 -7.249683 6 C py
188 7.180100 7 C s 160 -5.925513 6 C px
74 5.874416 3 C py 373 -5.621280 16 O s
131 5.163545 5 C px 75 -5.060034 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.132805D-01
MO Center= -7.6D-01, -5.6D-02, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.114073 7 C s 317 -6.669543 14 N py
46 6.588254 2 C pz 287 -6.029295 13 N px
260 -5.266143 12 N pz 75 -5.186211 3 C pz
72 -4.959703 3 C s 102 4.617988 4 C px
286 4.100553 13 N s 259 -3.866933 12 N py
Vector 124 Occ=0.000000D+00 E= 4.144903D-01
MO Center= 7.1D-01, -4.2D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.405568 7 C s 45 14.619689 2 C py
14 11.605899 1 C s 103 11.543483 4 C py
132 -10.481127 5 C py 101 9.753741 4 C s
161 7.625501 6 C py 317 -6.653551 14 N py
72 6.368903 3 C s 74 -5.888862 3 C py
Vector 125 Occ=0.000000D+00 E= 4.179734D-01
MO Center= 3.3D-01, 2.1D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.379830 7 C s 15 13.215911 1 C px
257 10.610176 12 N s 16 8.300812 1 C py
160 -7.738941 6 C px 43 -6.501247 2 C s
131 5.814942 5 C px 14 5.512731 1 C s
101 5.234293 4 C s 316 5.018896 14 N px
Vector 126 Occ=0.000000D+00 E= 4.226918D-01
MO Center= 1.5D-01, 3.2D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.189575 1 C py 188 10.486167 7 C s
287 -9.863434 13 N px 102 8.896997 4 C px
14 -7.451880 1 C s 131 -6.936763 5 C px
431 -6.685467 18 O s 72 -6.125405 3 C s
402 5.472989 17 O s 101 -5.443778 4 C s
Vector 127 Occ=0.000000D+00 E= 4.284126D-01
MO Center= -4.9D-01, 2.8D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.890321 7 C s 257 -8.814775 12 N s
160 7.257711 6 C px 259 7.218380 12 N py
72 7.194957 3 C s 286 -7.100220 13 N s
101 6.680494 4 C s 104 -6.220663 4 C pz
15 -5.686095 1 C px 14 5.379120 1 C s
Vector 128 Occ=0.000000D+00 E= 4.315677D-01
MO Center= -5.8D-01, -2.7D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.557841 13 N px 188 6.411970 7 C s
45 -5.517349 2 C py 15 5.483745 1 C px
431 -5.317765 18 O s 73 -5.219771 3 C px
102 4.818869 4 C px 315 -4.742428 14 N s
74 4.273624 3 C py 402 3.933973 17 O s
Vector 129 Occ=0.000000D+00 E= 4.335095D-01
MO Center= -2.2D-01, -1.1D+00, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.549162 7 C s 104 6.609425 4 C pz
289 -5.747733 13 N pz 132 -4.803555 5 C py
16 -4.523630 1 C py 46 -4.513133 2 C pz
103 4.252780 4 C py 45 3.841136 2 C py
286 -3.558520 13 N s 288 -3.474373 13 N py
Vector 130 Occ=0.000000D+00 E= 4.408962D-01
MO Center= 5.0D-01, 2.9D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -38.499520 7 C s 16 24.731931 1 C py
101 15.986030 4 C s 43 -12.160572 2 C s
14 11.795640 1 C s 74 10.607652 3 C py
162 8.197063 6 C pz 44 7.851410 2 C px
45 7.744473 2 C py 72 7.209115 3 C s
Vector 131 Occ=0.000000D+00 E= 4.471259D-01
MO Center= 9.1D-02, 5.0D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.039353 1 C py 161 -9.173246 6 C py
101 8.427606 4 C s 17 -6.401417 1 C pz
43 -5.576224 2 C s 216 -5.339090 9 H s
72 5.219730 3 C s 132 5.067743 5 C py
217 -4.858336 9 H s 188 -4.827950 7 C s
Vector 132 Occ=0.000000D+00 E= 4.475054D-01
MO Center= 5.1D-01, -2.0D-01, -5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.231053 5 C px 44 -12.069029 2 C px
160 -11.722009 6 C px 287 9.864656 13 N px
102 -9.147217 4 C px 73 7.974760 3 C px
74 -7.827954 3 C py 257 -7.107158 12 N s
188 6.416053 7 C s 161 -5.913054 6 C py
Vector 133 Occ=0.000000D+00 E= 4.522844D-01
MO Center= -6.0D-01, -4.1D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.699590 7 C s 16 -13.389800 1 C py
74 -9.140097 3 C py 101 -8.184194 4 C s
286 7.155080 13 N s 72 -7.045040 3 C s
14 -5.800793 1 C s 160 -5.746474 6 C px
104 5.517687 4 C pz 162 4.952138 6 C pz
Vector 134 Occ=0.000000D+00 E= 4.536974D-01
MO Center= -2.7D-01, 1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.727800 7 C s 14 11.067171 1 C s
44 10.651316 2 C px 101 10.040206 4 C s
45 9.738421 2 C py 16 9.092167 1 C py
259 -8.703539 12 N py 344 -8.326392 15 O s
73 -7.922297 3 C px 258 -7.739446 12 N px
Vector 135 Occ=0.000000D+00 E= 4.558668D-01
MO Center= 6.6D-01, 8.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.638769 7 C s 15 13.569221 1 C px
16 12.787810 1 C py 14 11.049366 1 C s
101 10.952433 4 C s 160 -9.947448 6 C px
317 -9.232549 14 N py 45 8.704218 2 C py
316 8.626662 14 N px 460 7.565340 19 O s
Vector 136 Occ=0.000000D+00 E= 4.588022D-01
MO Center= -1.0D-01, -6.3D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -10.221040 2 C px 15 8.223411 1 C px
160 -8.101126 6 C px 45 6.456137 2 C py
316 5.278389 14 N px 73 4.422143 3 C px
288 4.142697 13 N py 258 4.071522 12 N px
72 -4.059899 3 C s 46 -3.950786 2 C pz
Vector 137 Occ=0.000000D+00 E= 4.705337D-01
MO Center= -1.2D-02, 7.3D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -12.245623 1 C py 45 11.880350 2 C py
74 -11.660772 3 C py 46 -11.159937 2 C pz
103 10.681290 4 C py 17 9.859964 1 C pz
161 8.846948 6 C py 132 -8.242861 5 C py
257 -7.553446 12 N s 191 -7.033475 7 C pz
Vector 138 Occ=0.000000D+00 E= 4.712673D-01
MO Center= -1.4D-01, 2.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.256333 7 C s 45 13.168757 2 C py
101 10.519723 4 C s 16 10.108394 1 C py
14 8.741884 1 C s 131 -6.161424 5 C px
259 -5.850431 12 N py 190 5.663447 7 C py
72 5.349933 3 C s 160 5.118401 6 C px
Vector 139 Occ=0.000000D+00 E= 4.770483D-01
MO Center= 6.8D-02, -4.3D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.253805 7 C s 16 10.764442 1 C py
14 7.564330 1 C s 101 7.129142 4 C s
316 7.063136 14 N px 257 6.892597 12 N s
74 6.578369 3 C py 44 6.564812 2 C px
132 6.524179 5 C py 402 -6.244358 17 O s
Vector 140 Occ=0.000000D+00 E= 4.802383D-01
MO Center= 3.4D-01, -6.6D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -16.881324 4 C py 132 16.381571 5 C py
161 -14.204907 6 C py 74 11.424165 3 C py
317 10.894609 14 N py 45 -8.401129 2 C py
288 7.338931 13 N py 259 6.256667 12 N py
489 5.961352 20 O s 315 -5.338554 14 N s
Vector 141 Occ=0.000000D+00 E= 4.883001D-01
MO Center= -3.9D-01, 1.9D-01, 9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.964393 1 C px 317 8.416971 14 N py
45 8.165799 2 C py 259 -7.891537 12 N py
257 -7.577574 12 N s 161 -7.528387 6 C py
373 5.679050 16 O s 102 5.004008 4 C px
39 -4.970651 2 C s 68 4.702489 3 C s
Vector 142 Occ=0.000000D+00 E= 4.922765D-01
MO Center= 2.1D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.764902 4 C py 288 10.083132 13 N py
74 8.289488 3 C py 132 7.571262 5 C py
431 7.340712 18 O s 44 6.779859 2 C px
97 -6.549750 4 C s 317 6.335614 14 N py
161 -5.818516 6 C py 131 5.732212 5 C px
Vector 143 Occ=0.000000D+00 E= 4.980958D-01
MO Center= -9.5D-01, 1.0D+00, -2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.555435 1 C px 188 -11.378098 7 C s
160 -8.722374 6 C px 402 -6.846284 17 O s
259 6.295406 12 N py 191 -6.140997 7 C pz
10 5.908579 1 C s 287 5.791631 13 N px
102 -5.790463 4 C px 286 5.655105 13 N s
Vector 144 Occ=0.000000D+00 E= 5.021904D-01
MO Center= -1.5D-03, -7.0D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.478982 2 C px 287 -12.488723 13 N px
74 11.085127 3 C py 102 10.358470 4 C px
73 -9.092335 3 C px 15 -8.733768 1 C px
315 6.833362 14 N s 431 -6.757688 18 O s
402 6.714422 17 O s 160 6.381849 6 C px
center of mass
--------------
x = 0.05623932 y = -0.02588990 z = 0.03444649
moments of inertia (a.u.)
------------------
3797.806987318279 -134.315956553223 -664.979121922151
-134.315956553223 3571.208969448702 199.406870343988
-664.979121922151 199.406870343988 6616.116564918848
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.389281 -3.170357 -3.170357 5.951434
1 0 1 0 0.835865 -0.970085 -0.970085 2.776035
1 0 0 1 -0.214841 -1.232815 -1.232815 2.250788
2 2 0 0 -104.294990 -864.538451 -864.538451 1624.781912
2 1 1 0 0.144392 -37.494759 -37.494759 75.133910
2 1 0 1 -4.929543 -173.398963 -173.398963 341.868382
2 0 2 0 -102.455197 -937.830264 -937.830264 1773.205331
2 0 1 1 -0.004643 52.171818 52.171818 -104.348279
2 0 0 2 -75.092019 -137.350545 -137.350545 199.609070
Line search:
step= 1.00 grad=-7.0D-06 hess= 3.0D-06 energy= -960.261411 mode=accept
new step= 1.00 predicted energy= -960.261411
--------
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 C 6.0000 0.20879531 1.37135917 -0.04719874
2 C 6.0000 -0.99216547 0.69745505 -0.19271263
3 C 6.0000 -1.13505455 -0.78805835 -0.35797332
4 C 6.0000 0.05943433 -1.46404701 0.19712727
5 C 6.0000 1.23291079 -0.82583565 0.39854346
6 C 6.0000 1.34789846 0.56702723 0.23320512
7 C 6.0000 0.32923165 2.84724157 -0.28563239
8 H 1.0000 1.25349706 3.05525705 -0.81881382
9 H 1.0000 0.38382646 3.39520375 0.65565096
10 H 1.0000 -0.52532921 3.22092861 -0.83902222
11 H 1.0000 2.09268429 -1.38225149 0.73901379
12 N 7.0000 -2.22544540 1.37766605 -0.33654007
13 N 7.0000 -0.04245961 -2.85429521 0.50688172
14 N 7.0000 2.64553270 1.10242361 0.46181347
15 O 8.0000 -3.16373699 0.74236242 -0.84393196
16 O 8.0000 -2.36800699 2.53171665 0.06337799
17 O 8.0000 0.96354171 -3.46625478 0.85583177
18 O 8.0000 -1.14970472 -3.37585083 0.42233479
19 O 8.0000 2.78612436 2.31181453 0.65022000
20 O 8.0000 3.59965771 0.32285872 0.48759128
21 O 8.0000 -1.27206761 -1.15198075 -1.73872606
22 H 1.0000 -2.14189216 -0.82152524 -1.98498050
23 H 1.0000 -2.02957978 -1.12733876 0.16839689
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.6835482492
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9514336101 2.7760353047 2.2507884245
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261410628051
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.394566 2.591493 -0.089193 -0.000164 0.000011 -0.000436
2 C -1.874921 1.317999 -0.364174 0.000115 -0.000091 -0.000218
3 C -2.144942 -1.489214 -0.676471 0.000168 0.000148 0.000672
4 C 0.112315 -2.766648 0.372517 -0.000182 0.000045 0.000179
5 C 2.329864 -1.560603 0.753138 0.000076 -0.000084 -0.000369
6 C 2.547159 1.071526 0.440694 0.000038 -0.000001 0.000479
7 C 0.622158 5.380506 -0.539767 0.000090 0.000069 0.000149
8 H 2.368766 5.773599 -1.547334 -0.000048 -0.000036 -0.000109
9 H 0.725327 6.416005 1.239001 0.000055 -0.000010 0.000001
10 H -0.992728 6.086672 -1.585522 -0.000071 0.000019 0.000147
11 H 3.954600 -2.612077 1.396534 -0.000033 0.000027 0.000088
12 N -4.205482 2.603411 -0.635969 -0.000125 0.000026 0.000025
13 N -0.080237 -5.393836 0.957868 0.000214 -0.000048 0.000002
14 N 4.999332 2.083279 0.872701 0.000038 -0.000141 -0.000083
15 O -5.978596 1.402862 -1.594800 0.000042 0.000022 0.000071
16 O -4.474884 4.784251 0.119767 -0.000003 -0.000057 -0.000086
17 O 1.820830 -6.550272 1.617288 -0.000133 0.000059 -0.000169
18 O -2.172627 -6.379433 0.798097 -0.000038 -0.000019 0.000095
19 O 5.265012 4.368696 1.228738 0.000064 0.000102 -0.000025
20 O 6.802367 0.610115 0.921414 -0.000016 0.000036 0.000070
21 O -2.403859 -2.176928 -3.285716 -0.000040 0.000077 -0.000297
22 H -4.047589 -1.552458 -3.751069 0.000037 -0.000106 0.000050
23 H -3.835350 -2.130361 0.318224 -0.000084 -0.000048 -0.000238
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1237.18 |
----------------------------------------
| WALL | 0.29 | 1240.03 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -960.26141063 -4.1D-06 0.00025 0.00005 0.00515 0.01689 150675.5
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 1.38478 0.00001
2 Stretch 1 6 1.42237 0.00015
3 Stretch 1 7 1.49986 0.00001
4 Stretch 2 3 1.50149 -0.00007
5 Stretch 2 12 1.41575 0.00007
6 Stretch 3 4 1.48051 -0.00007
7 Stretch 3 21 1.43446 0.00025
8 Stretch 3 23 1.09195 -0.00003
9 Stretch 4 5 1.35090 0.00000
10 Stretch 4 13 1.42798 -0.00001
11 Stretch 5 6 1.40735 -0.00002
12 Stretch 5 11 1.07923 -0.00001
13 Stretch 6 14 1.42224 0.00007
14 Stretch 7 8 1.08711 0.00001
15 Stretch 7 9 1.09053 0.00000
16 Stretch 7 10 1.08451 -0.00001
17 Stretch 12 15 1.24155 -0.00007
18 Stretch 12 16 1.22967 -0.00008
19 Stretch 13 17 1.22813 -0.00019
20 Stretch 13 18 1.22685 0.00004
21 Stretch 14 19 1.23203 0.00010
22 Stretch 14 20 1.23237 -0.00003
23 Stretch 21 22 0.96252 -0.00008
24 Bend 1 2 3 125.13942 0.00001
25 Bend 1 2 12 122.16350 0.00005
26 Bend 1 6 5 121.15764 -0.00005
27 Bend 1 6 14 123.33255 0.00006
28 Bend 1 7 8 109.54364 -0.00001
29 Bend 1 7 9 111.17670 0.00000
30 Bend 1 7 10 110.91021 -0.00001
31 Bend 2 1 6 116.10783 -0.00005
32 Bend 2 1 7 122.12737 0.00006
33 Bend 2 3 4 109.49267 0.00008
34 Bend 2 3 21 111.47110 -0.00005
35 Bend 2 3 23 109.40888 0.00002
36 Bend 2 12 15 117.00077 -0.00001
37 Bend 2 12 16 121.25616 0.00003
38 Bend 3 2 12 112.41209 -0.00005
39 Bend 3 4 5 122.75441 0.00002
40 Bend 3 4 13 117.92333 0.00001
41 Bend 3 21 22 104.21022 0.00000
42 Bend 4 3 21 108.79153 -0.00004
43 Bend 4 3 23 109.77536 0.00002
44 Bend 4 5 6 121.40138 0.00001
45 Bend 4 5 11 119.70214 0.00000
46 Bend 4 13 17 119.22920 -0.00001
47 Bend 4 13 18 117.60257 0.00002
48 Bend 5 4 13 119.31388 -0.00004
49 Bend 5 6 14 115.35558 0.00000
50 Bend 6 1 7 121.56593 -0.00001
51 Bend 6 5 11 118.83147 -0.00001
52 Bend 6 14 19 119.88275 0.00003
53 Bend 6 14 20 118.13952 0.00001
54 Bend 8 7 9 106.53633 0.00002
55 Bend 8 7 10 110.71609 0.00002
56 Bend 9 7 10 107.86323 -0.00002
57 Bend 15 12 16 121.70381 -0.00001
58 Bend 17 13 18 123.16331 -0.00001
59 Bend 19 14 20 121.96511 -0.00003
60 Bend 21 3 23 107.87393 -0.00003
61 Torsion 1 2 3 4 23.12036 -0.00003
62 Torsion 1 2 3 21 -97.30541 0.00000
63 Torsion 1 2 3 23 143.46797 0.00006
64 Torsion 1 2 12 15 159.32848 0.00003
65 Torsion 1 2 12 16 -22.91328 0.00003
66 Torsion 1 6 5 4 5.13300 -0.00006
67 Torsion 1 6 5 11 -171.92520 -0.00002
68 Torsion 1 6 14 19 12.46522 -0.00001
69 Torsion 1 6 14 20 -168.80156 -0.00002
70 Torsion 2 1 6 5 -2.25041 0.00004
71 Torsion 2 1 6 14 -177.52424 0.00001
72 Torsion 2 1 7 8 -138.85830 0.00004
73 Torsion 2 1 7 9 103.66317 0.00002
74 Torsion 2 1 7 10 -16.34795 0.00005
75 Torsion 2 3 4 5 -19.56500 0.00001
76 Torsion 2 3 4 13 161.49613 0.00005
77 Torsion 2 3 21 22 -69.53841 -0.00001
78 Torsion 3 2 1 6 -13.22396 0.00002
79 Torsion 3 2 1 7 161.72405 0.00006
80 Torsion 3 2 12 15 -14.83249 0.00002
81 Torsion 3 2 12 16 162.92575 0.00003
82 Torsion 3 4 5 6 7.35366 0.00001
83 Torsion 3 4 5 11 -175.61331 -0.00003
84 Torsion 3 4 13 17 173.59797 -0.00008
85 Torsion 3 4 13 18 -7.18308 -0.00007
86 Torsion 4 3 2 12 -162.92492 -0.00002
87 Torsion 4 3 21 22 169.62481 -0.00004
88 Torsion 4 5 6 14 -179.23590 -0.00002
89 Torsion 5 4 3 21 102.48056 -0.00003
90 Torsion 5 4 3 23 -139.68881 -0.00008
91 Torsion 5 4 13 17 -5.37858 -0.00005
92 Torsion 5 4 13 18 173.84037 -0.00004
93 Torsion 5 6 1 7 -177.22915 -0.00001
94 Torsion 5 6 14 19 -163.05977 -0.00004
95 Torsion 5 6 14 20 15.67345 -0.00005
96 Torsion 6 1 2 12 173.38022 0.00001
97 Torsion 6 1 7 8 35.81661 0.00008
98 Torsion 6 1 7 9 -81.66192 0.00006
99 Torsion 6 1 7 10 158.32696 0.00009
100 Torsion 6 5 4 13 -173.72161 -0.00002
101 Torsion 7 1 2 12 -11.67177 0.00006
102 Torsion 7 1 6 14 7.49701 -0.00004
103 Torsion 11 5 4 13 3.31141 -0.00006
104 Torsion 11 5 6 14 3.70589 0.00002
105 Torsion 12 2 3 21 76.64931 0.00001
106 Torsion 12 2 3 23 -42.57730 0.00007
107 Torsion 13 4 3 21 -76.45831 0.00000
108 Torsion 13 4 3 23 41.37231 -0.00004
109 Torsion 22 21 3 23 50.59675 -0.00003
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91430E-07
Largest S eigenvalue : 5.87677E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.91D-07 9.28D-07 1.03D-06 1.19D-06 2.96D-06 5.88D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 149363.3
Time prior to 1st pass: 149363.3
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684998
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2613133077 -2.23D+03 1.06D-04 6.96D-04149707.7
d= 0,ls=0.0,diis 2 -960.2614182436 -1.05D-04 1.99D-05 3.00D-05150068.5
d= 0,ls=0.0,diis 3 -960.2614071135 1.11D-05 1.42D-05 1.58D-04150428.7
d= 0,ls=0.0,diis 4 -960.2614219159 -1.48D-05 2.33D-06 1.12D-06150789.1
d= 0,ls=0.0,diis 5 -960.2614219911 -7.52D-08 1.18D-06 4.40D-07151151.2
Total DFT energy = -960.261421991123
One electron energy = -3859.598956396816
Coulomb energy = 1746.909808505386
Exchange-Corr. energy = -120.216700459124
Nuclear repulsion energy = 1272.644426359431
Numeric. integr. density = 125.999943336967
Total iterative time = 1787.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011701D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565130 7 C s 176 -0.454896 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142490D+00
MO Center= -2.3D-01, -2.8D+00, 5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.380548 13 N s 423 0.257639 18 O s
394 0.250762 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141896D+00
MO Center= -2.3D+00, 1.2D+00, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.378450 12 N s 365 -0.259871 16 O s
336 -0.248494 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139142D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391251 14 N s 452 -0.263660 19 O s
481 -0.261114 20 O s 456 -0.151236 19 O s
Vector 21 Occ=2.000000D+00 E=-9.629415D-01
MO Center= -1.7D+00, -1.4D-01, -2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.275473 16 O s 336 0.267905 15 O s
369 -0.196614 16 O s 394 -0.194576 17 O s
340 0.191425 15 O s 423 0.181958 18 O s
510 0.171147 21 O s
Vector 22 Occ=2.000000D+00 E=-9.607275D-01
MO Center= -8.1D-01, -1.8D+00, 2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.297534 17 O s 423 -0.296737 18 O s
398 0.213265 17 O s 427 -0.209782 18 O s
336 0.195399 15 O s 365 -0.193788 16 O s
279 0.172606 13 N px
Vector 23 Occ=2.000000D+00 E=-9.563941D-01
MO Center= 3.0D+00, 1.2D+00, 5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356100 19 O s 481 -0.355112 20 O s
456 0.255556 19 O s 485 -0.250742 20 O s
309 0.193249 14 N py
Vector 24 Occ=2.000000D+00 E=-9.420436D-01
MO Center= -1.5D+00, -7.8D-01, -1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.462225 21 O s 514 0.306442 21 O s
64 0.157121 3 C s 506 -0.156764 21 O s
Vector 25 Occ=2.000000D+00 E=-8.113416D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.239755 6 C s 6 -0.215319 1 C s
35 -0.193348 2 C s 122 -0.186232 5 C s
93 -0.177812 4 C s
Vector 26 Occ=2.000000D+00 E=-7.506844D-01
MO Center= -3.2D-01, -4.0D-01, 8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.264725 4 C s 35 -0.205900 2 C s
6 -0.169493 1 C s 122 0.165829 5 C s
Vector 27 Occ=2.000000D+00 E=-7.378496D-01
MO Center= 4.5D-01, 2.7D-01, 9.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251305 6 C s 35 0.183566 2 C s
93 0.150738 4 C s
Vector 28 Occ=2.000000D+00 E=-6.695942D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295141 7 C s 6 -0.220841 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325604D-01
MO Center= 4.0D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207465 13 N s 307 -0.171507 14 N s
122 0.168818 5 C s
Vector 30 Occ=2.000000D+00 E=-6.099003D-01
MO Center= -2.6D-01, -3.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318870 3 C s 122 0.265052 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746913D-01
MO Center= 1.2D-01, 9.2D-01, -8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279935 7 C s 6 0.218899 1 C s
278 0.150667 13 N s
Vector 32 Occ=2.000000D+00 E=-4.990661D-01
MO Center= -3.8D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.222561 12 N s 340 0.201049 15 O s
336 0.187313 15 O s 307 0.185549 14 N s
369 0.168480 16 O s 365 0.164754 16 O s
35 0.157908 2 C s 485 -0.157398 20 O s
481 -0.154754 20 O s 151 -0.153956 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903035D-01
MO Center= 1.7D-01, -1.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181163 13 N s 456 -0.168542 19 O s
93 0.163670 4 C s 307 0.162364 14 N s
452 -0.158273 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675055D-01
MO Center= 2.2D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.188106 17 O s 427 0.187721 18 O s
188 0.180580 7 C s 394 0.179001 17 O s
423 0.175926 18 O s 278 -0.172657 13 N s
280 0.168602 13 N py 424 -0.150248 18 O px
Vector 35 Occ=2.000000D+00 E=-4.523375D-01
MO Center= -4.6D-01, 1.6D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.178317 7 C s
Vector 36 Occ=2.000000D+00 E=-4.405646D-01
MO Center= 1.2D+00, 3.2D-01, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.384373 7 C s 16 0.247943 1 C py
310 0.231802 14 N pz 14 0.159368 1 C s
101 0.157532 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348995D-01
MO Center= -8.9D-01, -8.2D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.227104 13 N pz 252 -0.202008 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.279639D-01
MO Center= 5.3D-01, 7.2D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.199729 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247928D-01
MO Center= 4.0D-01, -2.2D-01, 2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.152863 14 N px
Vector 40 Occ=2.000000D+00 E=-4.224806D-01
MO Center= -3.0D-01, 4.2D-02, -1.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.260313 7 C s 340 -0.174706 15 O s
250 -0.169945 12 N px 16 -0.150410 1 C py
Vector 41 Occ=2.000000D+00 E=-4.136145D-01
MO Center= 2.4D-02, -5.7D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.172977 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.090095D-01
MO Center= -1.3D+00, -5.5D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.177420 3 C s 251 -0.163531 12 N py
Vector 43 Occ=2.000000D+00 E=-4.062325D-01
MO Center= 8.3D-01, -6.3D-01, 3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.145606 14 N py 427 -0.142104 18 O s
456 -0.139545 19 O s
Vector 44 Occ=2.000000D+00 E=-3.838452D-01
MO Center= 6.5D-01, 5.2D-01, 9.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.142839 1 C s 182 -0.142353 7 C py
124 -0.133021 5 C py
Vector 45 Occ=2.000000D+00 E=-3.751745D-01
MO Center= -4.6D-01, 3.4D-02, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.147609 3 C py
Vector 46 Occ=2.000000D+00 E=-3.321376D-01
MO Center= 3.5D-01, 2.5D+00, -3.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.241674 7 C pz 215 -0.211506 9 H s
179 -0.165793 7 C pz 187 -0.158522 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.202652D-01
MO Center= -2.9D-02, 1.3D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.158133 21 O pz 123 0.151477 5 C px
181 0.150751 7 C px
Vector 48 Occ=2.000000D+00 E=-3.053847D-01
MO Center= 6.1D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205916 1 C py 182 -0.168668 7 C py
188 0.164465 7 C s
Vector 49 Occ=2.000000D+00 E=-2.937192D-01
MO Center= 1.6D-01, 1.4D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179409 7 C px 225 0.172284 10 H s
Vector 50 Occ=2.000000D+00 E=-2.668569D-01
MO Center= -5.3D-01, -4.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175423 21 O s 511 -0.166934 21 O px
Vector 51 Occ=2.000000D+00 E=-2.489894D-01
MO Center= 3.7D-01, -1.4D-02, -4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.185233 5 C pz 154 0.179682 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206737D-01
MO Center= -4.9D-01, 5.2D-01, 6.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.188924 16 O px 370 0.175068 16 O px
337 0.163439 15 O px 257 -0.161142 12 N s
453 -0.159840 19 O px
Vector 53 Occ=2.000000D+00 E=-2.118538D-01
MO Center= -1.1D+00, -9.3D-01, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.206572 17 O py 400 -0.186314 17 O py
339 0.175374 15 O pz 368 -0.175078 16 O pz
425 -0.166933 18 O py 343 0.163470 15 O pz
372 -0.159201 16 O pz 429 -0.153490 18 O py
Vector 54 Occ=2.000000D+00 E=-2.100920D-01
MO Center= -1.0D+00, -1.1D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.219896 12 N s 188 0.204776 7 C s
368 -0.177146 16 O pz 372 -0.165829 16 O pz
44 0.165794 2 C px 339 0.164535 15 O pz
45 -0.161777 2 C py 343 0.152543 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078808D-01
MO Center= -4.7D-01, -2.4D+00, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.266116 17 O pz 401 -0.242152 17 O pz
426 0.236876 18 O pz 430 0.215060 18 O pz
44 0.191981 2 C px 393 -0.179262 17 O pz
257 0.164667 12 N s 422 0.158783 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.067376D-01
MO Center= 2.2D+00, 7.6D-01, 4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.265609 14 N s 484 -0.263291 20 O pz
488 -0.241033 20 O pz 455 0.202263 19 O pz
188 0.193062 7 C s 459 0.187835 19 O pz
480 -0.177399 20 O pz 160 0.173029 6 C px
Vector 57 Occ=2.000000D+00 E=-2.030067D-01
MO Center= 1.6D+00, 9.3D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.210203 19 O pz 459 0.192707 19 O pz
482 0.174093 20 O px 484 -0.170437 20 O pz
188 0.169296 7 C s 486 0.156559 20 O px
488 -0.155646 20 O pz 483 0.150606 20 O py
Vector 58 Occ=2.000000D+00 E=-1.930974D-01
MO Center= -1.0D+00, -9.3D-01, -2.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.192641 16 O px 425 0.189574 18 O py
370 -0.182251 16 O px 429 0.179130 18 O py
Vector 59 Occ=2.000000D+00 E=-1.905859D-01
MO Center= -1.6D+00, 6.3D-01, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.228225 16 O px 370 -0.222869 16 O px
338 -0.222477 15 O py 342 -0.202542 15 O py
512 -0.163801 21 O py 362 -0.154664 16 O px
516 -0.153896 21 O py 334 -0.152580 15 O py
Vector 60 Occ=2.000000D+00 E=-1.830849D-01
MO Center= -1.5D-01, -1.6D+00, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.199260 13 N px 396 0.190016 17 O py
400 0.189792 17 O py 429 -0.180137 18 O py
425 -0.176735 18 O py 431 -0.165489 18 O s
395 0.164261 17 O px 132 -0.163834 5 C py
402 0.154668 17 O s
Vector 61 Occ=2.000000D+00 E=-1.814995D-01
MO Center= 2.1D+00, 8.6D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.274342 19 O px 457 -0.267373 19 O px
483 0.242396 20 O py 487 0.215287 20 O py
449 -0.186038 19 O px 460 0.176647 19 O s
317 -0.170527 14 N py 479 0.166417 20 O py
Vector 62 Occ=2.000000D+00 E=-1.744372D-01
MO Center= -3.4D-01, -1.4D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.177209 21 O py 38 -0.176531 2 C pz
512 -0.174282 21 O py 9 -0.170502 1 C pz
96 0.158947 4 C pz
Vector 63 Occ=2.000000D+00 E=-1.098900D-01
MO Center= 1.8D-01, 7.3D-02, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219125 6 C pz 158 -0.214232 6 C pz
38 0.195133 2 C pz 42 0.187462 2 C pz
96 0.169121 4 C pz 100 0.163476 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.807832D-02
MO Center= -7.7D-01, 5.1D-02, 3.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.218544 12 N pz 13 -0.217409 1 C pz
252 0.194137 12 N pz 9 -0.190686 1 C pz
129 0.170835 5 C pz 285 -0.169618 13 N pz
227 0.169147 10 H s 372 -0.165690 16 O pz
343 -0.160075 15 O pz 281 -0.152539 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.126742D-02
MO Center= 1.3D+00, -8.3D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.852155 7 C s 16 0.539377 1 C py
101 0.339812 4 C s 74 0.336206 3 C py
14 0.287854 1 C s 314 -0.281341 14 N pz
547 0.275093 23 H s 310 -0.246190 14 N pz
43 -0.232427 2 C s 45 0.220393 2 C py
Vector 66 Occ=0.000000D+00 E= 8.349256D-02
MO Center= -7.3D-02, -6.7D-02, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.703381 3 C pz 227 0.684096 10 H s
537 0.676212 22 H s 44 0.567157 2 C px
104 -0.565775 4 C pz 189 0.384471 7 C px
257 0.381471 12 N s 547 -0.350997 23 H s
188 -0.298183 7 C s 15 -0.286967 1 C px
Vector 67 Occ=0.000000D+00 E= 9.800723D-02
MO Center= 1.2D-01, 3.1D+00, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.533611 7 C s 101 -3.757546 4 C s
14 -3.435862 1 C s 16 -3.357431 1 C py
45 -3.299550 2 C py 43 3.002296 2 C s
74 -2.827939 3 C py 44 -2.619042 2 C px
227 -1.860930 10 H s 217 -1.856348 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119648D-01
MO Center= -1.5D+00, 1.3D-01, -3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.900553 7 C s 101 5.953650 4 C s
14 5.693909 1 C s 72 4.829971 3 C s
16 4.128597 1 C py 547 -3.986673 23 H s
73 -3.682142 3 C px 102 -2.957336 4 C px
45 2.685709 2 C py 190 2.637724 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192492D-01
MO Center= -1.1D-01, 1.2D+00, 3.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.294762 7 C s 217 3.649244 9 H s
227 -3.082413 10 H s 237 2.740580 11 H s
191 -2.301788 7 C pz 101 2.092393 4 C s
75 -1.919837 3 C pz 131 -1.857193 5 C px
537 -1.770894 22 H s 74 1.715992 3 C py
Vector 70 Occ=0.000000D+00 E= 1.248433D-01
MO Center= 1.7D+00, 2.7D-01, 4.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.610094 11 H s 188 -4.325792 7 C s
131 3.894626 5 C px 132 -3.021140 5 C py
217 2.933199 9 H s 207 -2.873318 8 H s
103 2.377644 4 C py 286 2.336841 13 N s
547 2.148043 23 H s 45 1.811687 2 C py
Vector 71 Occ=0.000000D+00 E= 1.372587D-01
MO Center= -1.6D+00, 4.8D-01, -4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.132869 10 H s 547 -4.047838 23 H s
75 3.629816 3 C pz 16 -2.797707 1 C py
188 2.690567 7 C s 74 -2.466809 3 C py
217 2.445622 9 H s 537 2.388329 22 H s
104 -2.059169 4 C pz 46 -1.703961 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407441D-01
MO Center= 3.7D-01, 1.6D+00, -8.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.961852 10 H s 207 -4.707270 8 H s
237 4.171752 11 H s 547 -3.827196 23 H s
189 3.137534 7 C px 73 -2.938970 3 C px
131 -2.908343 5 C px 188 -2.690190 7 C s
132 2.323545 5 C py 16 2.229547 1 C py
Vector 73 Occ=0.000000D+00 E= 1.455025D-01
MO Center= -3.6D-01, 6.7D-01, -5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.660798 9 H s 227 -2.996814 10 H s
191 -2.474877 7 C pz 188 -2.001698 7 C s
207 -1.834735 8 H s 17 1.784791 1 C pz
75 1.723753 3 C pz 44 1.519216 2 C px
46 -1.402006 2 C pz 537 1.369446 22 H s
Vector 74 Occ=0.000000D+00 E= 1.518243D-01
MO Center= 1.2D-01, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.988549 7 C s 257 7.458554 12 N s
44 7.127637 2 C px 16 5.974354 1 C py
315 5.619163 14 N s 43 -5.461122 2 C s
14 4.595503 1 C s 190 4.257374 7 C py
101 4.207025 4 C s 45 3.521040 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668846D-01
MO Center= 2.6D-01, -1.7D+00, 9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.308184 13 N s 103 -9.208704 4 C py
45 -3.783450 2 C py 161 -3.774935 6 C py
237 -2.718091 11 H s 72 2.261071 3 C s
132 2.185853 5 C py 131 2.146259 5 C px
97 2.131858 4 C s 160 -2.054308 6 C px
Vector 76 Occ=0.000000D+00 E= 1.782469D-01
MO Center= 9.7D-01, 1.9D-01, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.053108 7 C s 16 -9.229271 1 C py
101 -8.556187 4 C s 14 -8.001541 1 C s
44 -5.716275 2 C px 315 5.290809 14 N s
72 -5.245456 3 C s 190 -5.044364 7 C py
160 -4.432018 6 C px 74 -4.412361 3 C py
Vector 77 Occ=0.000000D+00 E= 1.818884D-01
MO Center= -2.1D-01, 2.5D-01, -1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.002160 7 C s 160 -10.943764 6 C px
16 10.899709 1 C py 257 -9.680427 12 N s
45 8.963081 2 C py 14 8.811008 1 C s
101 8.500548 4 C s 44 -8.237850 2 C px
15 8.010694 1 C px 102 -6.723382 4 C px
Vector 78 Occ=0.000000D+00 E= 1.864236D-01
MO Center= -3.5D-02, 9.0D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.654047 7 C s 16 -7.907873 1 C py
101 -7.037377 4 C s 44 -6.880261 2 C px
14 -6.781108 1 C s 45 -4.533926 2 C py
190 -4.149028 7 C py 160 -3.702172 6 C px
17 3.558333 1 C pz 315 3.467692 14 N s
Vector 79 Occ=0.000000D+00 E= 1.942930D-01
MO Center= 2.7D-01, 3.7D-01, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.988068 7 C s 14 11.600819 1 C s
101 10.881446 4 C s 16 9.739710 1 C py
190 7.415408 7 C py 45 7.215816 2 C py
286 -6.834250 13 N s 46 6.452386 2 C pz
72 6.450591 3 C s 17 -6.397763 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.976336D-01
MO Center= 4.3D-02, 9.4D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.661161 4 C py 191 2.934690 7 C pz
16 -2.891012 1 C py 460 -2.837660 19 O s
547 -2.776920 23 H s 315 2.742604 14 N s
237 -2.643810 11 H s 373 -2.326688 16 O s
227 2.111274 10 H s 207 2.092783 8 H s
Vector 81 Occ=0.000000D+00 E= 2.091307D-01
MO Center= -8.1D-01, 9.2D-01, -6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.731812 3 C px 14 -5.623827 1 C s
101 -5.497295 4 C s 72 -5.402535 3 C s
188 4.915060 7 C s 207 4.765690 8 H s
547 4.605497 23 H s 46 3.889495 2 C pz
130 -3.732487 5 C s 190 -3.617585 7 C py
Vector 82 Occ=0.000000D+00 E= 2.157380D-01
MO Center= -1.2D+00, 1.3D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.299789 23 H s 73 7.255916 3 C px
207 -4.038496 8 H s 286 -4.005239 13 N s
189 4.000881 7 C px 257 -3.617013 12 N s
15 -3.519854 1 C px 74 2.711018 3 C py
160 2.498730 6 C px 103 -2.490459 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174742D-01
MO Center= 6.8D-03, 1.2D+00, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.773676 7 C s 74 10.595862 3 C py
101 10.221457 4 C s 16 9.717598 1 C py
14 8.942900 1 C s 44 6.577651 2 C px
43 -6.226310 2 C s 72 5.792833 3 C s
217 5.111380 9 H s 286 -4.590376 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206449D-01
MO Center= -4.2D-01, 3.3D-01, -2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.901181 7 C s 102 8.864380 4 C px
14 -8.536100 1 C s 101 -8.432621 4 C s
160 8.106241 6 C px 257 7.936994 12 N s
45 -7.284257 2 C py 315 -7.200669 14 N s
72 -7.032449 3 C s 16 -6.510331 1 C py
Vector 85 Occ=0.000000D+00 E= 2.233069D-01
MO Center= 4.6D-01, 8.7D-01, -7.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.070898 2 C px 257 -8.936643 12 N s
188 8.449334 7 C s 315 6.252103 14 N s
344 5.621241 15 O s 227 -4.627193 10 H s
160 -4.618503 6 C px 489 -4.435272 20 O s
15 3.700755 1 C px 46 -3.616522 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.303060D-01
MO Center= 1.5D+00, -7.9D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.291798 11 H s 131 7.242247 5 C px
132 -5.321378 5 C py 103 5.218708 4 C py
73 4.854878 3 C px 133 4.799246 5 C pz
286 3.563816 13 N s 162 -2.870787 6 C pz
130 2.415297 5 C s 373 -2.223823 16 O s
Vector 87 Occ=0.000000D+00 E= 2.359934D-01
MO Center= 3.9D-01, 1.1D+00, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.108930 7 C s 101 12.377940 4 C s
16 12.363311 1 C py 14 12.347299 1 C s
74 9.272856 3 C py 190 8.339290 7 C py
227 -8.330670 10 H s 72 8.264102 3 C s
15 7.507524 1 C px 191 -6.864513 7 C pz
Vector 88 Occ=0.000000D+00 E= 2.403464D-01
MO Center= 6.2D-01, 1.5D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.232088 7 C s 237 -5.794670 11 H s
131 5.303186 5 C px 14 5.127094 1 C s
286 4.685422 13 N s 489 -4.233864 20 O s
373 4.101174 16 O s 45 3.979327 2 C py
315 3.574171 14 N s 101 3.472261 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443670D-01
MO Center= -4.7D-01, -7.7D-01, 3.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.384208 7 C s 257 7.664313 12 N s
344 -7.330917 15 O s 45 5.448966 2 C py
44 4.932905 2 C px 431 -4.673598 18 O s
101 4.592069 4 C s 14 4.495195 1 C s
16 4.190134 1 C py 259 -4.126862 12 N py
Vector 90 Occ=0.000000D+00 E= 2.475737D-01
MO Center= -5.3D-01, -2.9D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.791126 7 C s 75 -12.193346 3 C pz
16 11.297503 1 C py 74 8.867994 3 C py
101 7.052887 4 C s 286 6.361412 13 N s
46 6.048995 2 C pz 547 5.651087 23 H s
104 5.467758 4 C pz 315 5.427196 14 N s
Vector 91 Occ=0.000000D+00 E= 2.509218D-01
MO Center= 3.1D-01, -1.5D-01, -1.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.282261 7 C s 45 17.185268 2 C py
286 14.370429 13 N s 103 12.079563 4 C py
101 10.971596 4 C s 14 10.552477 1 C s
315 -9.971979 14 N s 257 -8.887584 12 N s
190 8.309503 7 C py 161 6.057315 6 C py
Vector 92 Occ=0.000000D+00 E= 2.577772D-01
MO Center= 9.0D-02, 9.9D-01, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.925354 7 C s 207 7.768525 8 H s
16 -7.445012 1 C py 257 -6.271952 12 N s
189 -6.140684 7 C px 46 -5.559189 2 C pz
132 -5.087197 5 C py 44 -4.628722 2 C px
101 -4.513559 4 C s 75 4.280015 3 C pz
Vector 93 Occ=0.000000D+00 E= 2.609369D-01
MO Center= 2.6D-01, 1.0D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.171840 7 C s 16 -15.751732 1 C py
74 -8.532615 3 C py 101 -8.339301 4 C s
14 -7.435056 1 C s 227 -7.052895 10 H s
43 6.922731 2 C s 161 6.614762 6 C py
315 -6.391736 14 N s 132 -6.152540 5 C py
Vector 94 Occ=0.000000D+00 E= 2.681953D-01
MO Center= 1.0D-01, 2.5D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 -7.127594 16 O s 315 -6.719027 14 N s
259 6.497070 12 N py 16 6.170868 1 C py
74 5.697572 3 C py 286 -5.353425 13 N s
103 -5.109181 4 C py 344 4.562712 15 O s
45 -4.085563 2 C py 132 3.925899 5 C py
Vector 95 Occ=0.000000D+00 E= 2.745141D-01
MO Center= 4.3D-01, 9.3D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.070741 7 C s 315 9.965896 14 N s
74 7.228194 3 C py 160 -6.152620 6 C px
16 5.955366 1 C py 73 -5.413734 3 C px
43 -5.198217 2 C s 15 4.761858 1 C px
101 4.586700 4 C s 287 -4.577675 13 N px
Vector 96 Occ=0.000000D+00 E= 2.791620D-01
MO Center= 3.9D-01, 6.6D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.120087 7 C s 45 8.559790 2 C py
16 7.867761 1 C py 44 6.636441 2 C px
14 6.140476 1 C s 460 -6.084364 19 O s
101 6.034516 4 C s 317 5.707598 14 N py
190 5.427572 7 C py 315 5.134738 14 N s
Vector 97 Occ=0.000000D+00 E= 2.803121D-01
MO Center= 2.9D-01, 1.9D-02, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.581056 7 C s 315 14.710905 14 N s
257 12.531458 12 N s 160 -11.599002 6 C px
287 7.757450 13 N px 489 -7.344102 20 O s
402 -7.125300 17 O s 16 6.801313 1 C py
43 -6.560355 2 C s 131 6.542819 5 C px
Vector 98 Occ=0.000000D+00 E= 2.883557D-01
MO Center= 4.0D-01, 6.3D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.291975 6 C py 16 -10.837262 1 C py
315 -8.894962 14 N s 460 7.727502 19 O s
317 -7.579286 14 N py 74 -6.390857 3 C py
43 6.378909 2 C s 132 -6.062289 5 C py
257 -6.024223 12 N s 44 -4.900026 2 C px
Vector 99 Occ=0.000000D+00 E= 2.929418D-01
MO Center= -1.6D-01, 3.9D-01, 2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.965240 7 C s 257 10.044332 12 N s
15 8.663359 1 C px 102 -7.641322 4 C px
160 -6.426099 6 C px 344 -6.260982 15 O s
14 6.203415 1 C s 131 5.318416 5 C px
16 5.142799 1 C py 101 5.005020 4 C s
Vector 100 Occ=0.000000D+00 E= 2.993948D-01
MO Center= 1.4D-01, 6.7D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.712064 7 C s 16 -12.497129 1 C py
315 -9.763274 14 N s 17 -9.212537 1 C pz
14 -8.561980 1 C s 101 -8.232582 4 C s
162 7.115994 6 C pz 74 -7.030701 3 C py
44 -6.637613 2 C px 43 6.621533 2 C s
Vector 101 Occ=0.000000D+00 E= 3.000244D-01
MO Center= 1.9D-01, 5.4D-01, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.653442 7 C s 16 15.343737 1 C py
74 10.533556 3 C py 257 10.501903 12 N s
315 8.816445 14 N s 43 -8.761275 2 C s
44 8.253454 2 C px 161 -8.179703 6 C py
101 7.375684 4 C s 14 5.370720 1 C s
Vector 102 Occ=0.000000D+00 E= 3.025861D-01
MO Center= -5.0D-02, -2.9D-01, -6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.716395 7 C s 286 17.789547 13 N s
103 14.070625 4 C py 14 -9.949928 1 C s
17 9.861420 1 C pz 44 -8.937147 2 C px
46 -8.424825 2 C pz 257 -8.139252 12 N s
132 -8.038787 5 C py 16 -7.988019 1 C py
Vector 103 Occ=0.000000D+00 E= 3.109121D-01
MO Center= 3.7D-01, 2.2D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.907558 7 C s 14 -20.151173 1 C s
101 -18.687025 4 C s 16 -18.523977 1 C py
44 -15.665083 2 C px 72 -13.391666 3 C s
45 -12.095719 2 C py 190 -11.234110 7 C py
315 10.432211 14 N s 160 -9.403627 6 C px
Vector 104 Occ=0.000000D+00 E= 3.166111D-01
MO Center= 1.5D-01, -7.2D-02, 7.0D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.506533 7 C s 74 -12.984447 3 C py
286 12.890013 13 N s 402 -10.298489 17 O s
287 10.145437 13 N px 14 -8.906073 1 C s
101 -8.665467 4 C s 73 8.557771 3 C px
103 8.124623 4 C py 15 -7.975536 1 C px
Vector 105 Occ=0.000000D+00 E= 3.173109D-01
MO Center= 1.0D-01, 4.1D-01, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -22.275663 6 C px 315 21.670958 14 N s
257 -19.941971 12 N s 44 -19.169608 2 C px
161 -9.767102 6 C py 15 9.152045 1 C px
286 -9.038726 13 N s 45 8.435120 2 C py
131 7.813318 5 C px 460 -7.639039 19 O s
Vector 106 Occ=0.000000D+00 E= 3.256560D-01
MO Center= -6.4D-01, -8.8D-02, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.420121 2 C px 132 4.701332 5 C py
257 4.658948 12 N s 162 -4.246215 6 C pz
317 3.942784 14 N py 103 -3.893955 4 C py
75 3.861921 3 C pz 373 -3.368752 16 O s
489 3.350101 20 O s 287 3.330449 13 N px
Vector 107 Occ=0.000000D+00 E= 3.265205D-01
MO Center= 1.4D-01, 1.7D-01, 9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.843387 7 C s 45 19.402747 2 C py
103 17.923427 4 C py 286 13.104238 13 N s
101 12.776770 4 C s 257 -12.147622 12 N s
161 11.748312 6 C py 14 10.896849 1 C s
17 -10.412501 1 C pz 16 9.648013 1 C py
Vector 108 Occ=0.000000D+00 E= 3.320646D-01
MO Center= -1.7D-01, -2.4D-01, 7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.696603 12 N s 188 11.586665 7 C s
44 8.084168 2 C px 160 8.077583 6 C px
45 -7.035030 2 C py 16 -6.614561 1 C py
315 -6.281852 14 N s 287 -5.856656 13 N px
15 -5.747628 1 C px 132 -5.543876 5 C py
Vector 109 Occ=0.000000D+00 E= 3.401153D-01
MO Center= -7.7D-02, -8.3D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.494992 7 C s 16 -15.296467 1 C py
101 -13.149514 4 C s 14 -11.175537 1 C s
103 -11.088667 4 C py 257 10.372620 12 N s
45 -9.574628 2 C py 315 9.339824 14 N s
72 -8.998755 3 C s 286 -8.861858 13 N s
Vector 110 Occ=0.000000D+00 E= 3.417193D-01
MO Center= -6.3D-02, -7.4D-02, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -6.564889 12 N s 315 -5.342674 14 N s
44 -3.895067 2 C px 46 -3.229526 2 C pz
43 3.139655 2 C s 17 3.033767 1 C pz
287 2.916146 13 N px 16 -2.728897 1 C py
102 -2.609438 4 C px 188 2.571936 7 C s
Vector 111 Occ=0.000000D+00 E= 3.463798D-01
MO Center= 1.5D-01, 1.3D-01, 6.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.053787 7 C s 16 14.399401 1 C py
286 12.827478 13 N s 44 10.465407 2 C px
257 9.380252 12 N s 101 8.774993 4 C s
43 -8.166054 2 C s 45 7.904141 2 C py
103 7.568725 4 C py 14 7.517322 1 C s
Vector 112 Occ=0.000000D+00 E= 3.516895D-01
MO Center= -9.8D-03, -3.1D-01, -3.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.087861 1 C px 44 11.922592 2 C px
188 11.800630 7 C s 45 -10.835398 2 C py
160 10.162739 6 C px 257 7.642596 12 N s
103 -5.766304 4 C py 227 5.356876 10 H s
46 4.990171 2 C pz 190 -4.951329 7 C py
Vector 113 Occ=0.000000D+00 E= 3.582188D-01
MO Center= 1.2D-01, 4.4D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.395885 7 C s 45 -8.629553 2 C py
101 -8.107746 4 C s 16 -7.531411 1 C py
286 -7.525232 13 N s 14 -7.111793 1 C s
103 -6.370637 4 C py 44 -5.453901 2 C px
190 -4.631270 7 C py 72 -4.568548 3 C s
Vector 114 Occ=0.000000D+00 E= 3.669545D-01
MO Center= 5.2D-02, 6.6D-02, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.179914 3 C px 162 -5.391454 6 C pz
16 -4.621113 1 C py 286 4.510019 13 N s
17 4.154468 1 C pz 287 -3.964296 13 N px
102 3.767272 4 C px 74 3.532658 3 C py
431 -3.412675 18 O s 132 -3.297968 5 C py
Vector 115 Occ=0.000000D+00 E= 3.676472D-01
MO Center= 2.4D-01, 8.9D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.530840 7 C s 16 14.912349 1 C py
101 10.666422 4 C s 14 9.141880 1 C s
15 8.863763 1 C px 74 7.606319 3 C py
72 7.257209 3 C s 43 -6.911694 2 C s
102 -5.410939 4 C px 160 -5.267512 6 C px
Vector 116 Occ=0.000000D+00 E= 3.750511D-01
MO Center= -5.4D-01, -1.8D-01, -7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.720475 7 C s 101 -9.522588 4 C s
257 8.703824 12 N s 16 -8.444052 1 C py
286 8.158910 13 N s 14 -7.784100 1 C s
72 -7.202967 3 C s 44 6.441828 2 C px
15 -6.223412 1 C px 45 -4.706696 2 C py
Vector 117 Occ=0.000000D+00 E= 3.782314D-01
MO Center= -2.9D-01, -4.4D-02, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.787251 7 C s 16 9.975897 1 C py
101 8.046445 4 C s 74 6.529610 3 C py
14 6.229285 1 C s 72 5.914202 3 C s
75 -5.445128 3 C pz 315 4.112960 14 N s
102 -4.109859 4 C px 44 4.091603 2 C px
Vector 118 Occ=0.000000D+00 E= 3.798177D-01
MO Center= 9.2D-01, -1.6D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.327408 7 C s 14 -17.935895 1 C s
101 -17.386132 4 C s 16 -16.812775 1 C py
45 -12.815471 2 C py 72 -10.933717 3 C s
190 -9.624659 7 C py 315 8.849994 14 N s
17 7.023685 1 C pz 130 -6.897473 5 C s
Vector 119 Occ=0.000000D+00 E= 3.860501D-01
MO Center= -1.4D-01, 1.3D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.531754 7 C s 16 10.258049 1 C py
74 9.570642 3 C py 101 8.076875 4 C s
132 -7.766188 5 C py 46 7.617893 2 C pz
315 7.230319 14 N s 75 -6.083047 3 C pz
287 -5.865325 13 N px 44 5.559470 2 C px
Vector 120 Occ=0.000000D+00 E= 3.958240D-01
MO Center= -2.8D-01, -1.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -12.004155 4 C py 188 -11.775575 7 C s
132 11.263943 5 C py 161 -10.480254 6 C py
160 -10.359542 6 C px 16 9.354883 1 C py
74 8.869957 3 C py 15 8.592921 1 C px
14 8.114122 1 C s 257 -7.914202 12 N s
Vector 121 Occ=0.000000D+00 E= 4.008817D-01
MO Center= -3.0D-01, -4.0D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.660595 1 C px 188 -10.778985 7 C s
16 9.376415 1 C py 160 -8.544250 6 C px
257 7.150154 12 N s 72 6.637364 3 C s
102 -5.954788 4 C px 101 5.754394 4 C s
44 -5.262985 2 C px 287 4.927559 13 N px
Vector 122 Occ=0.000000D+00 E= 4.093562D-01
MO Center= 5.0D-01, 2.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.208194 14 N s 45 9.225337 2 C py
259 -8.235376 12 N py 161 7.322958 6 C py
188 -6.640767 7 C s 160 6.109992 6 C px
74 -5.827966 3 C py 373 5.642902 16 O s
131 -5.248692 5 C px 75 5.040320 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.132079D-01
MO Center= -7.6D-01, -3.6D-02, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.660769 7 C s 46 6.768857 2 C pz
287 -6.025744 13 N px 317 -5.961789 14 N py
72 -5.620043 3 C s 75 -5.597896 3 C pz
260 -5.109468 12 N pz 102 5.019961 4 C px
286 4.350207 13 N s 101 -4.277731 4 C s
Vector 124 Occ=0.000000D+00 E= 4.144956D-01
MO Center= 7.2D-01, -4.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.500766 7 C s 45 14.908872 2 C py
14 11.681103 1 C s 103 11.640366 4 C py
132 -10.682899 5 C py 101 9.684530 4 C s
161 7.985377 6 C py 317 -7.243573 14 N py
259 -6.112857 12 N py 72 5.936259 3 C s
Vector 125 Occ=0.000000D+00 E= 4.179637D-01
MO Center= 3.0D-01, 2.4D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.485984 7 C s 15 -13.112742 1 C px
257 -10.864486 12 N s 16 -8.040948 1 C py
160 7.707311 6 C px 43 6.586785 2 C s
131 -5.546937 5 C px 14 -5.003241 1 C s
316 -4.975690 14 N px 101 -4.832141 4 C s
Vector 126 Occ=0.000000D+00 E= 4.227216D-01
MO Center= 1.6D-01, 3.1D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.118280 1 C py 188 -9.914763 7 C s
287 9.895999 13 N px 102 -8.829646 4 C px
14 7.186533 1 C s 131 6.987846 5 C px
431 6.692402 18 O s 72 5.911460 3 C s
402 -5.493979 17 O s 74 5.208692 3 C py
Vector 127 Occ=0.000000D+00 E= 4.282706D-01
MO Center= -5.1D-01, 3.0D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.636957 7 C s 257 8.783224 12 N s
72 -7.424509 3 C s 286 7.238824 13 N s
259 -7.143130 12 N py 160 -7.021371 6 C px
101 -6.986435 4 C s 104 6.169247 4 C pz
14 -5.685294 1 C s 15 5.600560 1 C px
Vector 128 Occ=0.000000D+00 E= 4.315864D-01
MO Center= -5.7D-01, -2.6D-01, -8.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.568076 13 N px 188 7.049049 7 C s
45 -5.666119 2 C py 431 -5.355455 18 O s
15 5.282092 1 C px 73 -5.236222 3 C px
102 4.861180 4 C px 315 -4.795718 14 N s
74 4.135034 3 C py 402 3.910016 17 O s
Vector 129 Occ=0.000000D+00 E= 4.335083D-01
MO Center= -2.2D-01, -1.1D+00, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.237570 7 C s 104 6.622988 4 C pz
289 -5.780053 13 N pz 132 -4.877322 5 C py
46 -4.510929 2 C pz 16 -4.467190 1 C py
103 4.194178 4 C py 45 3.534083 2 C py
15 3.531042 1 C px 286 -3.502690 13 N s
Vector 130 Occ=0.000000D+00 E= 4.408147D-01
MO Center= 4.8D-01, 2.5D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.924281 7 C s 16 -24.469157 1 C py
101 -15.760464 4 C s 43 12.169769 2 C s
14 -11.562680 1 C s 74 -10.699301 3 C py
162 -8.259087 6 C pz 44 -7.986829 2 C px
45 -7.492033 2 C py 17 7.157815 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.472646D-01
MO Center= 9.1D-02, 3.4D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.834043 1 C py 161 -10.535881 6 C py
101 6.856772 4 C s 132 6.052816 5 C py
17 -5.673855 1 C pz 102 -5.471468 4 C px
72 5.142932 3 C s 317 5.108011 14 N py
216 -5.052526 9 H s 217 -4.718730 9 H s
Vector 132 Occ=0.000000D+00 E= 4.474943D-01
MO Center= 5.4D-01, 4.3D-03, -8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.828339 5 C px 44 -12.195981 2 C px
160 -10.992944 6 C px 16 -10.727653 1 C py
287 8.934388 13 N px 73 8.835259 3 C px
102 -7.929762 4 C px 257 -7.894292 12 N s
74 -7.522556 3 C py 188 7.039577 7 C s
Vector 133 Occ=0.000000D+00 E= 4.521995D-01
MO Center= -6.0D-01, -3.2D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.336883 7 C s 16 14.134505 1 C py
74 9.348221 3 C py 101 8.660821 4 C s
72 7.247041 3 C s 286 -7.235961 13 N s
14 6.117016 1 C s 160 5.731286 6 C px
104 -5.520892 4 C pz 162 -4.613413 6 C pz
Vector 134 Occ=0.000000D+00 E= 4.535396D-01
MO Center= -3.1D-01, 1.4D+00, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.205160 7 C s 44 -10.323152 2 C px
14 -9.955470 1 C s 101 -8.870222 4 C s
45 -8.655808 2 C py 259 8.533569 12 N py
344 8.304899 15 O s 132 -7.875869 5 C py
16 -7.698945 1 C py 258 7.694995 12 N px
Vector 135 Occ=0.000000D+00 E= 4.558394D-01
MO Center= 7.4D-01, 6.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.988589 7 C s 15 -13.027434 1 C px
16 -12.731206 1 C py 14 -11.836223 1 C s
101 -11.391177 4 C s 160 10.346874 6 C px
45 -10.250012 2 C py 316 -8.830859 14 N px
317 8.587224 14 N py 17 7.491200 1 C pz
Vector 136 Occ=0.000000D+00 E= 4.587321D-01
MO Center= -1.6D-01, -6.4D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.901956 2 C px 160 -7.423560 6 C px
15 7.359354 1 C px 45 6.031701 2 C py
316 4.741027 14 N px 73 4.487178 3 C px
16 -4.352840 1 C py 72 -4.280394 3 C s
288 4.185611 13 N py 46 -4.144236 2 C pz
Vector 137 Occ=0.000000D+00 E= 4.704793D-01
MO Center= -1.8D-01, 8.0D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -13.646091 2 C py 46 11.562413 2 C pz
74 11.471304 3 C py 103 -11.208376 4 C py
16 10.739256 1 C py 17 -10.073254 1 C pz
161 -9.186116 6 C py 132 8.367110 5 C py
257 7.967672 12 N s 191 7.514809 7 C pz
Vector 138 Occ=0.000000D+00 E= 4.713031D-01
MO Center= 1.5D-02, 1.6D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.636833 7 C s 16 -12.034223 1 C py
45 -11.197545 2 C py 101 -10.878785 4 C s
14 -8.766316 1 C s 131 5.719256 5 C px
72 -5.572703 3 C s 259 5.483580 12 N py
190 -5.210395 7 C py 97 4.966048 4 C s
Vector 139 Occ=0.000000D+00 E= 4.769384D-01
MO Center= 6.3D-02, -4.4D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.262403 7 C s 16 -10.792832 1 C py
14 -7.616497 1 C s 101 -7.170795 4 C s
316 -7.089689 14 N px 257 -6.828765 12 N s
44 -6.711264 2 C px 74 -6.630268 3 C py
132 -6.473982 5 C py 402 6.164872 17 O s
Vector 140 Occ=0.000000D+00 E= 4.801210D-01
MO Center= 3.5D-01, -6.6D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -16.838679 4 C py 132 16.339489 5 C py
161 -14.202474 6 C py 74 11.447331 3 C py
317 10.744978 14 N py 45 -8.447971 2 C py
288 7.298232 13 N py 259 6.252051 12 N py
489 5.835600 20 O s 315 -5.234811 14 N s
Vector 141 Occ=0.000000D+00 E= 4.883393D-01
MO Center= -3.8D-01, 1.9D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.335156 1 C px 317 -8.499476 14 N py
45 -8.252451 2 C py 259 8.032006 12 N py
257 7.766883 12 N s 161 7.556661 6 C py
373 -5.796703 16 O s 102 -5.076306 4 C px
39 4.885012 2 C s 460 4.762992 19 O s
Vector 142 Occ=0.000000D+00 E= 4.921887D-01
MO Center= 2.1D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.728314 4 C py 288 10.136129 13 N py
74 8.228563 3 C py 132 7.476303 5 C py
431 7.335876 18 O s 44 6.749526 2 C px
97 -6.526411 4 C s 317 6.276185 14 N py
131 5.744408 5 C px 161 -5.662320 6 C py
Vector 143 Occ=0.000000D+00 E= 4.982761D-01
MO Center= -9.5D-01, 1.0D+00, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.506312 1 C px 188 -11.295564 7 C s
160 -8.754763 6 C px 402 -6.928201 17 O s
259 6.222145 12 N py 191 -6.189306 7 C pz
10 5.939746 1 C s 287 5.905245 13 N px
102 -5.837850 4 C px 44 -5.795742 2 C px
Vector 144 Occ=0.000000D+00 E= 5.022354D-01
MO Center= 3.5D-03, -9.0D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.307255 2 C px 287 -12.471346 13 N px
74 10.958659 3 C py 102 10.396352 4 C px
73 -9.143602 3 C px 15 -8.674992 1 C px
315 6.728711 14 N s 431 -6.722516 18 O s
402 6.720659 17 O s 160 6.330708 6 C px
center of mass
--------------
x = 0.05655538 y = -0.02572764 z = 0.03522104
moments of inertia (a.u.)
------------------
3799.997342305408 -133.869039956611 -666.350201203591
-133.869039956611 3569.768213261091 197.665242615108
-666.350201203591 197.665242615108 6617.183625671250
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.385971 -3.186308 -3.186308 5.986646
1 0 1 0 0.835830 -0.979796 -0.979796 2.795423
1 0 0 1 -0.217664 -1.278777 -1.278777 2.339889
2 2 0 0 -104.280200 -864.230250 -864.230250 1624.180301
2 1 1 0 0.132317 -37.376913 -37.376913 74.886143
2 1 0 1 -4.955566 -173.739704 -173.739704 342.523843
2 0 2 0 -102.487740 -938.419674 -938.419674 1774.351609
2 0 1 1 -0.043607 51.748092 51.748092 -103.539791
2 0 0 2 -75.097843 -137.306439 -137.306439 199.515035
Line search:
step= 1.00 grad=-1.4D-05 hess= 2.4D-06 energy= -960.261422 mode=downhill
new step= 2.86 predicted energy= -960.261430
--------
Step 28
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.21052687 1.36922373 -0.04725197
2 C 6.0000 -0.99089516 0.69584697 -0.19266048
3 C 6.0000 -1.13757901 -0.79024015 -0.35643654
4 C 6.0000 0.06144845 -1.46601010 0.19311443
5 C 6.0000 1.23518053 -0.82739802 0.39339877
6 C 6.0000 1.34851325 0.56648650 0.23495074
7 C 6.0000 0.32998525 2.84438113 -0.29155425
8 H 1.0000 1.26938307 3.05755603 -0.79466450
9 H 1.0000 0.34304693 3.39971831 0.64672752
10 H 1.0000 -0.50504081 3.20782788 -0.88094562
11 H 1.0000 2.09771829 -1.38600091 0.72394755
12 N 7.0000 -2.22061948 1.38260455 -0.33587690
13 N 7.0000 -0.03903386 -2.85654691 0.50278438
14 N 7.0000 2.64289790 1.10511238 0.47021009
15 O 8.0000 -3.16318979 0.75152660 -0.84367623
16 O 8.0000 -2.35670599 2.53672167 0.06520370
17 O 8.0000 0.96986930 -3.47027608 0.84331326
18 O 8.0000 -1.14625810 -3.37821020 0.42824451
19 O 8.0000 2.77849788 2.31205931 0.67536220
20 O 8.0000 3.60061279 0.32926381 0.48477781
21 O 8.0000 -1.28874625 -1.15764878 -1.73299569
22 H 1.0000 -2.15558809 -0.81519506 -1.97519934
23 H 1.0000 -2.02633165 -1.12492633 0.18368337
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.5730531128
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0501834663 2.8315672380 2.5068587610
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.89803E-07
Largest S eigenvalue : 5.93235E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.90D-07 9.28D-07 1.02D-06 1.19D-06 2.94D-06 5.93D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 151155.5
Time prior to 1st pass: 151155.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684998
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2610435173 -2.23D+03 1.97D-04 2.39D-03151499.6
d= 0,ls=0.0,diis 2 -960.2614089202 -3.65D-04 2.15D-05 3.21D-05151861.6
d= 0,ls=0.0,diis 3 -960.2614111680 -2.25D-06 1.14D-05 4.31D-05152223.7
d= 0,ls=0.0,diis 4 -960.2614143141 -3.15D-06 4.45D-06 1.10D-05152585.7
d= 0,ls=0.0,diis 5 -960.2614153418 -1.03D-06 1.64D-06 7.41D-07152947.4
d= 0,ls=0.0,diis 6 -960.2614154113 -6.95D-08 7.60D-07 1.12D-07153309.5
Total DFT energy = -960.261415411317
One electron energy = -3859.450248876889
Coulomb energy = 1746.831682853055
Exchange-Corr. energy = -120.215902500247
Nuclear repulsion energy = 1272.573053112763
Numeric. integr. density = 125.999945185143
Total iterative time = 2154.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011718D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454896 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142431D+00
MO Center= -1.5D-01, -3.0D+00, 5.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.387254 13 N s 423 -0.263043 18 O s
394 -0.254496 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141592D+00
MO Center= -2.4D+00, 1.4D+00, -3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.385316 12 N s 365 -0.265256 16 O s
336 -0.252044 15 O s 369 -0.150663 16 O s
Vector 20 Occ=2.000000D+00 E=-1.139289D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391129 14 N s 452 0.263876 19 O s
481 0.260725 20 O s 456 0.151421 19 O s
Vector 21 Occ=2.000000D+00 E=-9.628122D-01
MO Center= -1.7D+00, -1.3D-01, -2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.274843 16 O s 336 0.268002 15 O s
369 -0.196196 16 O s 394 -0.193305 17 O s
340 0.191541 15 O s 423 0.179810 18 O s
510 0.175414 21 O s
Vector 22 Occ=2.000000D+00 E=-9.605484D-01
MO Center= -7.9D-01, -1.8D+00, 2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.299039 17 O s 423 0.297250 18 O s
398 -0.214176 17 O s 427 0.210099 18 O s
336 -0.194022 15 O s 365 0.191800 16 O s
279 -0.173322 13 N px
Vector 23 Occ=2.000000D+00 E=-9.564971D-01
MO Center= 3.0D+00, 1.2D+00, 5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.355851 19 O s 481 0.355333 20 O s
456 -0.255227 19 O s 485 0.250492 20 O s
309 -0.192854 14 N py
Vector 24 Occ=2.000000D+00 E=-9.422531D-01
MO Center= -1.5D+00, -7.6D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.460676 21 O s 514 -0.305177 21 O s
506 0.156221 21 O s 64 -0.156111 3 C s
Vector 25 Occ=2.000000D+00 E=-8.114709D-01
MO Center= 3.3D-01, 2.2D-01, 4.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.240266 6 C s 6 0.215618 1 C s
35 0.193072 2 C s 122 0.186152 5 C s
93 0.177526 4 C s
Vector 26 Occ=2.000000D+00 E=-7.507350D-01
MO Center= -3.1D-01, -4.0D-01, 8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.265378 4 C s 35 -0.204887 2 C s
6 -0.169727 1 C s 122 0.165772 5 C s
Vector 27 Occ=2.000000D+00 E=-7.379688D-01
MO Center= 4.4D-01, 2.8D-01, 9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251050 6 C s 35 -0.184768 2 C s
315 -0.150138 14 N s 93 -0.150002 4 C s
Vector 28 Occ=2.000000D+00 E=-6.695593D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295469 7 C s 6 0.220434 1 C s
Vector 29 Occ=2.000000D+00 E=-6.326529D-01
MO Center= 4.1D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207365 13 N s 307 0.171980 14 N s
122 -0.170001 5 C s
Vector 30 Occ=2.000000D+00 E=-6.100050D-01
MO Center= -2.7D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.319295 3 C s 122 0.264448 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747572D-01
MO Center= 1.2D-01, 9.1D-01, -8.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279893 7 C s 6 -0.219082 1 C s
278 -0.150637 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991440D-01
MO Center= -3.7D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.222475 12 N s 340 -0.200736 15 O s
336 -0.186993 15 O s 307 -0.186054 14 N s
369 -0.168115 16 O s 365 -0.164547 16 O s
35 -0.158037 2 C s 485 0.157711 20 O s
481 0.155032 20 O s 151 0.153993 6 C s
Vector 33 Occ=2.000000D+00 E=-4.902784D-01
MO Center= 1.7D-01, -1.4D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181434 13 N s 456 -0.168392 19 O s
93 0.163720 4 C s 307 0.161832 14 N s
452 -0.158092 19 O s
Vector 34 Occ=2.000000D+00 E=-4.674669D-01
MO Center= 2.2D-01, -1.6D+00, 3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 -0.187916 18 O s 398 -0.187549 17 O s
394 -0.178418 17 O s 423 -0.176117 18 O s
188 -0.175860 7 C s 278 0.172491 13 N s
280 -0.168254 13 N py 424 0.150418 18 O px
Vector 35 Occ=2.000000D+00 E=-4.524417D-01
MO Center= -4.4D-01, 1.5D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.172893 7 C s
Vector 36 Occ=2.000000D+00 E=-4.406933D-01
MO Center= 1.2D+00, 3.2D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.391659 7 C s 16 0.251603 1 C py
310 0.232148 14 N pz 14 0.162745 1 C s
101 0.160869 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348336D-01
MO Center= -8.9D-01, -8.1D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.227002 13 N pz 252 0.201556 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.279020D-01
MO Center= 5.4D-01, 7.0D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.198644 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247887D-01
MO Center= 3.8D-01, -1.8D-01, 2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.152939 14 N px
Vector 40 Occ=2.000000D+00 E=-4.223885D-01
MO Center= -3.1D-01, 2.2D-02, -1.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.261368 7 C s 340 -0.172830 15 O s
250 -0.171191 12 N px 16 -0.150513 1 C py
Vector 41 Occ=2.000000D+00 E=-4.137986D-01
MO Center= 2.3D-02, -5.7D-01, -2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.174766 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.090065D-01
MO Center= -1.3D+00, -5.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.177364 3 C s 251 -0.165569 12 N py
369 0.151511 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062502D-01
MO Center= 8.5D-01, -6.5D-01, 3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.146094 14 N py 427 0.143313 18 O s
456 0.139551 19 O s
Vector 44 Occ=2.000000D+00 E=-3.839383D-01
MO Center= 6.5D-01, 5.2D-01, 9.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.142448 1 C s 182 0.141993 7 C py
124 0.133054 5 C py
Vector 45 Occ=2.000000D+00 E=-3.749943D-01
MO Center= -4.7D-01, 3.0D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147574 3 C py
Vector 46 Occ=2.000000D+00 E=-3.323942D-01
MO Center= 3.3D-01, 2.5D+00, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241585 7 C pz 215 0.211847 9 H s
179 0.165735 7 C pz 187 0.158756 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203048D-01
MO Center= -2.7D-02, 1.2D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.159295 21 O pz 123 0.151934 5 C px
181 0.150023 7 C px
Vector 48 Occ=2.000000D+00 E=-3.057031D-01
MO Center= 6.2D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205473 1 C py 188 0.169416 7 C s
182 -0.168127 7 C py
Vector 49 Occ=2.000000D+00 E=-2.936684D-01
MO Center= 1.7D-01, 1.4D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.181138 7 C px 225 -0.171273 10 H s
Vector 50 Occ=2.000000D+00 E=-2.671181D-01
MO Center= -5.3D-01, -4.1D-01, -5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.174987 21 O s 511 -0.165768 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490833D-01
MO Center= 3.7D-01, -1.7D-02, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.185596 5 C pz 154 -0.179575 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206293D-01
MO Center= -4.5D-01, 5.0D-01, 2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.188546 16 O px 370 -0.174762 16 O px
453 0.161187 19 O px 337 -0.160957 15 O px
257 0.157413 12 N s 457 0.150131 19 O px
Vector 53 Occ=2.000000D+00 E=-2.118135D-01
MO Center= -1.1D+00, -8.3D-01, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.201680 17 O py 400 0.181882 17 O py
339 -0.180483 15 O pz 368 0.180258 16 O pz
343 -0.168136 15 O pz 425 0.165028 18 O py
372 0.164075 16 O pz 429 0.151715 18 O py
Vector 54 Occ=2.000000D+00 E=-2.099706D-01
MO Center= -9.8D-01, -2.0D-01, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.217611 12 N s 188 -0.207168 7 C s
368 0.170905 16 O pz 44 -0.162403 2 C px
372 0.160134 16 O pz 45 0.159584 2 C py
339 -0.157344 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078210D-01
MO Center= -4.6D-01, -2.3D+00, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.264690 17 O pz 401 -0.240908 17 O pz
426 0.235667 18 O pz 430 0.214034 18 O pz
44 0.192984 2 C px 393 -0.178302 17 O pz
257 0.167537 12 N s 422 0.157971 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.068783D-01
MO Center= 2.2D+00, 7.2D-01, 4.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.263905 14 N s 484 0.261272 20 O pz
488 0.239241 20 O pz 455 -0.199803 19 O pz
188 -0.194406 7 C s 459 -0.185654 19 O pz
480 0.176052 20 O pz 160 -0.172185 6 C px
Vector 57 Occ=2.000000D+00 E=-2.029854D-01
MO Center= 1.6D+00, 9.5D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.211082 19 O pz 459 0.193488 19 O pz
482 0.172937 20 O px 484 -0.170197 20 O pz
188 0.166915 7 C s 486 0.155446 20 O px
488 -0.155393 20 O pz 483 0.152181 20 O py
Vector 58 Occ=2.000000D+00 E=-1.930319D-01
MO Center= -1.0D+00, -8.3D-01, -2.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.200616 16 O px 370 0.190027 16 O px
425 -0.187466 18 O py 429 -0.177110 18 O py
Vector 59 Occ=2.000000D+00 E=-1.905972D-01
MO Center= -1.5D+00, 5.4D-01, -4.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.220869 16 O px 338 -0.219046 15 O py
370 -0.215797 16 O px 342 -0.199638 15 O py
512 -0.169202 21 O py 516 -0.159163 21 O py
334 -0.150239 15 O py
Vector 60 Occ=2.000000D+00 E=-1.830244D-01
MO Center= -6.1D-02, -1.5D+00, 1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.198242 13 N px 400 0.186668 17 O py
396 0.186637 17 O py 429 -0.178210 18 O py
425 -0.174832 18 O py 132 -0.165658 5 C py
431 -0.163573 18 O s 395 0.161729 17 O px
402 0.154331 17 O s
Vector 61 Occ=2.000000D+00 E=-1.816273D-01
MO Center= 2.0D+00, 7.5D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.268109 19 O px 457 -0.261106 19 O px
483 0.239331 20 O py 487 0.212768 20 O py
449 -0.181778 19 O px 460 0.171538 19 O s
317 -0.164755 14 N py 479 0.164304 20 O py
Vector 62 Occ=2.000000D+00 E=-1.746354D-01
MO Center= -3.3D-01, -1.4D-01, -2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.177158 2 C pz 516 -0.174118 21 O py
512 -0.171062 21 O py 9 -0.170757 1 C pz
96 0.159131 4 C pz 188 -0.154107 7 C s
Vector 63 Occ=2.000000D+00 E=-1.098786D-01
MO Center= 1.8D-01, 7.4D-02, 7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.218887 6 C pz 158 -0.213642 6 C pz
38 0.195410 2 C pz 42 0.187782 2 C pz
96 0.169070 4 C pz 100 0.163670 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.797689D-02
MO Center= -7.7D-01, 5.2D-02, 3.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.218458 12 N pz 13 -0.217363 1 C pz
252 0.193847 12 N pz 9 -0.190710 1 C pz
129 0.171390 5 C pz 285 -0.169710 13 N pz
372 -0.165767 16 O pz 227 0.163024 10 H s
343 -0.159734 15 O pz 17 -0.152655 1 C pz
Vector 65 Occ=0.000000D+00 E= 3.120234D-02
MO Center= 1.3D+00, -8.2D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.854704 7 C s 16 -0.536334 1 C py
101 -0.340686 4 C s 74 -0.332811 3 C py
14 -0.290203 1 C s 314 0.281132 14 N pz
547 -0.272351 23 H s 310 0.246106 14 N pz
43 0.233019 2 C s 207 0.227289 8 H s
Vector 66 Occ=0.000000D+00 E= 8.345636D-02
MO Center= -7.6D-02, -6.3D-02, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.694938 3 C pz 227 -0.689471 10 H s
537 -0.672194 22 H s 44 -0.565482 2 C px
104 0.562580 4 C pz 189 -0.384214 7 C px
257 -0.380864 12 N s 547 0.349403 23 H s
188 0.308761 7 C s 289 -0.283050 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.794324D-02
MO Center= 1.2D-01, 3.1D+00, -5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.570173 7 C s 101 3.760550 4 C s
14 3.455893 1 C s 16 3.350340 1 C py
45 3.300067 2 C py 43 -3.042553 2 C s
74 2.823019 3 C py 44 2.611339 2 C px
227 1.907149 10 H s 217 1.841766 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119791D-01
MO Center= -1.5D+00, 1.3D-01, -3.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.927248 7 C s 101 -5.958807 4 C s
14 -5.710811 1 C s 72 -4.831062 3 C s
16 -4.136603 1 C py 547 3.988592 23 H s
73 3.650687 3 C px 102 2.975447 4 C px
45 -2.680605 2 C py 190 -2.633842 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192162D-01
MO Center= -1.6D-01, 1.2D+00, 1.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.502070 7 C s 217 3.715387 9 H s
227 -3.096678 10 H s 237 2.644797 11 H s
191 -2.372131 7 C pz 101 2.164075 4 C s
75 -1.876252 3 C pz 131 -1.784175 5 C px
537 -1.781102 22 H s 14 1.758883 1 C s
Vector 70 Occ=0.000000D+00 E= 1.247166D-01
MO Center= 1.7D+00, 2.4D-01, 4.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.650892 11 H s 188 4.405345 7 C s
131 -3.937473 5 C px 132 3.056314 5 C py
217 -2.973271 9 H s 207 2.892097 8 H s
103 -2.402086 4 C py 286 -2.347925 13 N s
547 -2.079995 23 H s 45 -1.898078 2 C py
Vector 71 Occ=0.000000D+00 E= 1.372710D-01
MO Center= -1.6D+00, 3.5D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.154177 23 H s 227 3.835825 10 H s
75 -3.643201 3 C pz 188 -2.798521 7 C s
16 2.694524 1 C py 74 2.430274 3 C py
537 -2.390418 22 H s 217 -2.303892 9 H s
104 2.076340 4 C pz 46 1.674412 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407362D-01
MO Center= 4.7D-01, 1.7D+00, -8.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.893487 10 H s 207 4.861992 8 H s
237 -4.122216 11 H s 547 3.690566 23 H s
189 -3.148265 7 C px 131 2.873405 5 C px
188 2.850449 7 C s 73 2.835757 3 C px
132 -2.268638 5 C py 16 -2.238290 1 C py
Vector 73 Occ=0.000000D+00 E= 1.453650D-01
MO Center= -4.0D-01, 7.1D-01, -7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.707137 9 H s 227 -3.172048 10 H s
191 -2.520634 7 C pz 17 1.847413 1 C pz
188 -1.811274 7 C s 75 1.803266 3 C pz
207 -1.733044 8 H s 46 -1.509220 2 C pz
537 1.408004 22 H s 44 1.395438 2 C px
Vector 74 Occ=0.000000D+00 E= 1.517875D-01
MO Center= 1.7D-01, 1.3D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.033276 7 C s 257 7.364305 12 N s
44 6.981930 2 C px 16 6.012106 1 C py
315 5.682005 14 N s 43 -5.524261 2 C s
14 4.631291 1 C s 190 4.262502 7 C py
101 4.218976 4 C s 45 3.540505 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668433D-01
MO Center= 2.6D-01, -1.7D+00, 7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.286199 13 N s 103 -9.176725 4 C py
45 -3.849524 2 C py 161 -3.722862 6 C py
237 -2.749756 11 H s 72 2.229497 3 C s
132 2.139606 5 C py 97 2.123426 4 C s
131 2.115775 5 C px 489 1.995823 20 O s
Vector 76 Occ=0.000000D+00 E= 1.782250D-01
MO Center= 1.0D+00, 1.6D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.996480 7 C s 16 9.582224 1 C py
101 8.897321 4 C s 14 8.372903 1 C s
44 5.764519 2 C px 72 5.455639 3 C s
190 5.321707 7 C py 315 -5.288154 14 N s
74 4.576033 3 C py 45 4.440076 2 C py
Vector 77 Occ=0.000000D+00 E= 1.820598D-01
MO Center= -2.9D-01, 2.6D-01, -1.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.877949 7 C s 160 11.049877 6 C px
16 -10.807608 1 C py 257 9.813289 12 N s
45 -8.924486 2 C py 14 -8.822998 1 C s
101 -8.503583 4 C s 44 8.408365 2 C px
15 -8.001915 1 C px 102 6.762829 4 C px
Vector 78 Occ=0.000000D+00 E= 1.861799D-01
MO Center= -1.8D-02, 9.1D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.279371 7 C s 16 7.636524 1 C py
101 6.838154 4 C s 44 6.735725 2 C px
14 6.619379 1 C s 45 4.448252 2 C py
190 4.004687 7 C py 17 -3.804700 1 C pz
160 3.525348 6 C px 315 -3.314835 14 N s
Vector 79 Occ=0.000000D+00 E= 1.944202D-01
MO Center= 3.1D-01, 3.4D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.837167 7 C s 14 11.568801 1 C s
101 10.823147 4 C s 16 9.636533 1 C py
190 7.385431 7 C py 45 7.060331 2 C py
286 -6.827857 13 N s 46 6.472763 2 C pz
72 6.445198 3 C s 17 -6.356989 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.975051D-01
MO Center= 2.6D-02, 9.4D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.634879 4 C py 16 -3.111249 1 C py
191 2.953382 7 C pz 547 -2.789051 23 H s
460 -2.730122 19 O s 237 -2.715761 11 H s
315 2.576927 14 N s 373 -2.371751 16 O s
207 2.147653 8 H s 286 -2.063697 13 N s
Vector 81 Occ=0.000000D+00 E= 2.093717D-01
MO Center= -8.3D-01, 9.0D-01, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.783085 3 C px 14 -5.323887 1 C s
72 -5.212625 3 C s 101 -5.192388 4 C s
547 4.753633 23 H s 207 4.691911 8 H s
188 4.081852 7 C s 46 3.927038 2 C pz
130 -3.648528 5 C s 190 -3.469966 7 C py
Vector 82 Occ=0.000000D+00 E= 2.158619D-01
MO Center= -1.1D+00, 2.2D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.061552 23 H s 73 7.036479 3 C px
189 4.244343 7 C px 207 -4.101696 8 H s
286 -3.957452 13 N s 257 -3.870089 12 N s
15 -3.698109 1 C px 103 -2.525958 4 C py
74 2.443873 3 C py 160 2.388308 6 C px
Vector 83 Occ=0.000000D+00 E= 2.174777D-01
MO Center= -5.3D-02, 1.1D+00, 1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.202953 7 C s 74 10.653011 3 C py
101 10.018015 4 C s 16 9.472260 1 C py
14 8.766617 1 C s 44 6.821196 2 C px
43 -6.145187 2 C s 72 5.630386 3 C s
217 5.109284 9 H s 286 -4.599992 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206377D-01
MO Center= -4.0D-01, 5.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.313973 7 C s 14 8.914998 1 C s
101 8.893347 4 C s 102 -8.740210 4 C px
160 -7.918864 6 C px 257 -7.383402 12 N s
72 7.231056 3 C s 45 7.180211 2 C py
16 6.979953 1 C py 315 6.801510 14 N s
Vector 85 Occ=0.000000D+00 E= 2.232048D-01
MO Center= 4.1D-01, 8.0D-01, -7.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.261065 12 N s 44 9.114645 2 C px
188 -6.906138 7 C s 315 -6.662584 14 N s
344 -5.741651 15 O s 160 4.965877 6 C px
227 4.675500 10 H s 489 4.551533 20 O s
15 -3.896425 1 C px 46 3.703576 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.300241D-01
MO Center= 1.4D+00, -7.6D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.301271 11 H s 131 7.256013 5 C px
132 -5.274077 5 C py 103 5.216806 4 C py
133 4.861453 5 C pz 73 4.861346 3 C px
286 3.628548 13 N s 162 -2.902636 6 C pz
130 2.553791 5 C s 373 -2.311347 16 O s
Vector 87 Occ=0.000000D+00 E= 2.359914D-01
MO Center= 4.2D-01, 1.1D+00, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.273458 7 C s 16 -12.603142 1 C py
101 -12.425487 4 C s 14 -12.365285 1 C s
74 -9.478162 3 C py 72 -8.263196 3 C s
190 -8.174801 7 C py 227 8.072404 10 H s
15 -7.250593 1 C px 191 7.109565 7 C pz
Vector 88 Occ=0.000000D+00 E= 2.402983D-01
MO Center= 6.4D-01, 1.7D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.501756 7 C s 237 -5.681722 11 H s
131 5.250014 5 C px 14 5.231206 1 C s
286 4.747940 13 N s 45 4.258094 2 C py
489 -4.204051 20 O s 373 4.120149 16 O s
315 3.597718 14 N s 101 3.584143 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443006D-01
MO Center= -4.8D-01, -7.7D-01, 2.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.447172 7 C s 257 7.623579 12 N s
344 -7.289949 15 O s 45 5.428525 2 C py
44 4.935336 2 C px 431 -4.636075 18 O s
101 4.612791 4 C s 14 4.497673 1 C s
16 4.235849 1 C py 258 -4.126076 12 N px
Vector 90 Occ=0.000000D+00 E= 2.475451D-01
MO Center= -5.3D-01, -3.3D-01, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.268459 7 C s 75 12.174320 3 C pz
16 -11.192423 1 C py 74 -8.686612 3 C py
101 -7.186831 4 C s 286 -6.764515 13 N s
46 -6.134742 2 C pz 547 -5.558955 23 H s
104 -5.501090 4 C pz 14 -5.443990 1 C s
Vector 91 Occ=0.000000D+00 E= 2.508748D-01
MO Center= 3.3D-01, -1.6D-01, -1.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.831995 7 C s 45 -17.168935 2 C py
286 -14.109372 13 N s 103 -11.930103 4 C py
101 -10.777195 4 C s 14 -10.428017 1 C s
315 10.352346 14 N s 257 8.881739 12 N s
190 -8.253757 7 C py 161 -6.126576 6 C py
Vector 92 Occ=0.000000D+00 E= 2.577680D-01
MO Center= 1.4D-01, 9.6D-01, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.828673 8 H s 16 7.670141 1 C py
188 -7.668018 7 C s 189 6.395047 7 C px
257 6.160116 12 N s 46 5.502093 2 C pz
132 5.410933 5 C py 44 4.629988 2 C px
101 4.502640 4 C s 286 -4.391480 13 N s
Vector 93 Occ=0.000000D+00 E= 2.611353D-01
MO Center= 2.3D-01, 1.1D+00, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.323418 7 C s 16 15.076647 1 C py
74 8.256159 3 C py 101 7.887871 4 C s
14 7.090253 1 C s 227 6.910610 10 H s
43 -6.740740 2 C s 315 6.497534 14 N s
161 -6.365008 6 C py 132 5.750095 5 C py
Vector 94 Occ=0.000000D+00 E= 2.683389D-01
MO Center= 8.3D-02, 2.4D-01, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 7.094249 16 O s 16 -7.001618 1 C py
259 -6.392620 12 N py 315 6.215247 14 N s
74 -6.110639 3 C py 286 5.383362 13 N s
103 5.203181 4 C py 344 -4.419339 15 O s
132 -4.115554 5 C py 257 -4.110673 12 N s
Vector 95 Occ=0.000000D+00 E= 2.741704D-01
MO Center= 4.0D-01, 9.3D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.580162 7 C s 315 -9.788087 14 N s
74 -7.097404 3 C py 160 6.120240 6 C px
16 -5.594255 1 C py 73 5.337948 3 C px
43 4.994291 2 C s 15 -4.772845 1 C px
287 4.531621 13 N px 101 -4.401390 4 C s
Vector 96 Occ=0.000000D+00 E= 2.793645D-01
MO Center= 2.9D-01, 7.9D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.375611 7 C s 16 -9.739813 1 C py
45 -9.730368 2 C py 315 -8.906201 14 N s
14 -7.658284 1 C s 44 -7.617659 2 C px
101 -7.061337 4 C s 43 6.827030 2 C s
460 6.244294 19 O s 190 -6.212274 7 C py
Vector 97 Occ=0.000000D+00 E= 2.801170D-01
MO Center= 4.3D-01, -8.4D-02, -4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -13.460532 14 N s 188 13.430181 7 C s
257 -12.011387 12 N s 160 11.460790 6 C px
287 -8.613347 13 N px 489 8.168749 20 O s
402 8.009271 17 O s 131 -7.570200 5 C px
102 6.243953 4 C px 15 -5.605341 1 C px
Vector 98 Occ=0.000000D+00 E= 2.877624D-01
MO Center= 3.9D-01, 6.0D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 11.029156 6 C py 16 -9.982045 1 C py
315 -8.143436 14 N s 460 7.474421 19 O s
317 -7.431957 14 N py 74 -6.136811 3 C py
43 5.837354 2 C s 132 -5.786357 5 C py
257 -5.245166 12 N s 45 4.726489 2 C py
Vector 99 Occ=0.000000D+00 E= 2.929412D-01
MO Center= -1.7D-01, 3.8D-01, 3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.731199 7 C s 257 10.000812 12 N s
15 8.674890 1 C px 102 -7.674012 4 C px
160 -6.586326 6 C px 344 -6.348461 15 O s
14 6.102555 1 C s 131 5.415461 5 C px
16 5.259409 1 C py 101 4.935375 4 C s
Vector 100 Occ=0.000000D+00 E= 2.993449D-01
MO Center= 1.9D-01, 6.0D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.515467 7 C s 16 -11.438054 1 C py
315 -9.618162 14 N s 17 -9.429242 1 C pz
14 -7.654185 1 C s 101 -7.387347 4 C s
162 7.205433 6 C pz 74 -6.277300 3 C py
43 6.180523 2 C s 191 5.849105 7 C pz
Vector 101 Occ=0.000000D+00 E= 3.001586D-01
MO Center= 1.9D-01, 6.1D-01, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.736982 7 C s 16 -16.213501 1 C py
257 -10.887468 12 N s 74 -10.879188 3 C py
315 -9.281056 14 N s 43 9.243647 2 C s
44 -8.708909 2 C px 161 8.415111 6 C py
101 -8.122612 4 C s 14 -6.224586 1 C s
Vector 102 Occ=0.000000D+00 E= 3.024978D-01
MO Center= -5.9D-02, -2.9D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.833826 7 C s 286 17.734007 13 N s
103 14.010746 4 C py 14 -9.962781 1 C s
17 9.724331 1 C pz 44 -8.931960 2 C px
46 -8.325308 2 C pz 257 -8.111081 12 N s
16 -8.097444 1 C py 132 -7.980140 5 C py
Vector 103 Occ=0.000000D+00 E= 3.108284D-01
MO Center= 3.5D-01, 2.4D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.657826 7 C s 14 -20.584238 1 C s
101 -18.970620 4 C s 16 -18.679155 1 C py
44 -15.445120 2 C px 72 -13.587116 3 C s
45 -12.490429 2 C py 190 -11.439342 7 C py
315 10.191725 14 N s 286 9.225479 13 N s
Vector 104 Occ=0.000000D+00 E= 3.167380D-01
MO Center= 2.6D-01, -1.2D-01, 3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.206930 7 C s 286 -14.378453 13 N s
74 11.736014 3 C py 402 10.290919 17 O s
15 9.543585 1 C px 103 -9.539402 4 C py
287 -9.321115 13 N px 14 8.647689 1 C s
160 -7.915753 6 C px 101 7.791482 4 C s
Vector 105 Occ=0.000000D+00 E= 3.173329D-01
MO Center= 7.3D-03, 4.4D-01, 9.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 20.998075 6 C px 315 -20.808159 14 N s
257 19.690521 12 N s 44 19.402689 2 C px
161 10.323298 6 C py 131 -8.675337 5 C px
460 8.013632 19 O s 373 -7.776279 16 O s
45 -7.739137 2 C py 102 7.254128 4 C px
Vector 106 Occ=0.000000D+00 E= 3.252259D-01
MO Center= -6.3D-01, -1.1D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.466469 2 C px 257 5.983382 12 N s
103 -4.985461 4 C py 132 4.923752 5 C py
162 -4.492086 6 C pz 15 -4.435095 1 C px
317 4.382843 14 N py 75 3.860377 3 C pz
373 -3.834198 16 O s 489 3.742750 20 O s
Vector 107 Occ=0.000000D+00 E= 3.264385D-01
MO Center= 1.3D-01, 1.5D-01, 7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.127631 7 C s 45 -18.945483 2 C py
103 -17.645243 4 C py 286 -13.018277 13 N s
101 -12.443829 4 C s 161 -11.714498 6 C py
257 11.417272 12 N s 14 -10.677713 1 C s
17 10.543889 1 C pz 16 -9.379180 1 C py
Vector 108 Occ=0.000000D+00 E= 3.317140D-01
MO Center= -1.9D-01, -2.3D-01, 7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.786382 7 C s 257 -12.559743 12 N s
44 -8.659934 2 C px 160 -8.318230 6 C px
45 7.955000 2 C py 16 7.069632 1 C py
15 6.168927 1 C px 315 6.122473 14 N s
287 5.954470 13 N px 132 5.494761 5 C py
Vector 109 Occ=0.000000D+00 E= 3.402622D-01
MO Center= -4.8D-02, -8.7D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.072340 7 C s 16 -15.541408 1 C py
101 -13.322631 4 C s 14 -11.381412 1 C s
103 -11.194087 4 C py 257 10.468341 12 N s
45 -9.848161 2 C py 315 9.163151 14 N s
72 -9.124063 3 C s 286 -8.943823 13 N s
Vector 110 Occ=0.000000D+00 E= 3.417393D-01
MO Center= -2.5D-02, -1.3D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.431330 12 N s 315 4.822276 14 N s
44 4.064903 2 C px 46 3.376397 2 C pz
287 -3.103453 13 N px 17 -2.932963 1 C pz
102 2.914391 4 C px 43 -2.621242 2 C s
161 -2.467568 6 C py 45 -2.236608 2 C py
Vector 111 Occ=0.000000D+00 E= 3.465388D-01
MO Center= 5.3D-02, 1.5D-01, -1.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.212736 7 C s 16 14.205794 1 C py
286 12.546878 13 N s 44 11.409321 2 C px
257 10.435181 12 N s 101 8.429557 4 C s
43 -8.248203 2 C s 14 7.154419 1 C s
103 7.101145 4 C py 45 7.035187 2 C py
Vector 112 Occ=0.000000D+00 E= 3.517536D-01
MO Center= -1.2D-02, -2.3D-01, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.553856 7 C s 15 11.854816 1 C px
44 -11.177044 2 C px 45 10.928649 2 C py
160 -10.207065 6 C px 257 -6.764409 12 N s
103 5.696205 4 C py 227 -5.272728 10 H s
190 4.991779 7 C py 46 -4.968094 2 C pz
Vector 113 Occ=0.000000D+00 E= 3.582516D-01
MO Center= 1.2D-01, 4.6D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.765593 7 C s 45 -9.026217 2 C py
101 -8.656808 4 C s 16 -8.242619 1 C py
14 -7.638565 1 C s 286 -7.464464 13 N s
103 -6.569780 4 C py 44 -5.737492 2 C px
190 -4.971260 7 C py 72 -4.932718 3 C s
Vector 114 Occ=0.000000D+00 E= 3.669865D-01
MO Center= 1.3D-01, 8.4D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.557850 1 C py 73 5.811171 3 C px
188 -5.511629 7 C s 162 4.770756 6 C pz
286 -4.611161 13 N s 102 -4.496415 4 C px
287 4.259427 13 N px 17 -3.617468 1 C pz
431 3.610571 18 O s 132 3.532251 5 C py
Vector 115 Occ=0.000000D+00 E= 3.676936D-01
MO Center= 1.7D-01, 4.3D-02, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.715899 7 C s 16 13.397805 1 C py
101 9.817032 4 C s 15 8.652512 1 C px
14 8.406827 1 C s 74 8.002306 3 C py
72 6.788621 3 C s 43 -6.537111 2 C s
160 -5.155716 6 C px 102 -4.552035 4 C px
Vector 116 Occ=0.000000D+00 E= 3.753914D-01
MO Center= -5.1D-01, -2.5D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.990417 7 C s 101 -10.961023 4 C s
16 -10.063267 1 C py 14 -9.160899 1 C s
257 9.077535 12 N s 286 8.573907 13 N s
72 -8.120439 3 C s 15 -6.553567 1 C px
44 6.132412 2 C px 45 -5.786251 2 C py
Vector 117 Occ=0.000000D+00 E= 3.781275D-01
MO Center= -1.7D-01, -3.1D-02, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.639308 7 C s 16 -7.110412 1 C py
74 -5.222248 3 C py 101 -5.210014 4 C s
75 4.898406 3 C pz 315 -4.767378 14 N s
72 -4.018879 3 C s 104 -3.745252 4 C pz
44 -3.560993 2 C px 14 -3.558940 1 C s
Vector 118 Occ=0.000000D+00 E= 3.798715D-01
MO Center= 8.0D-01, -1.1D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -40.890540 7 C s 14 17.979246 1 C s
101 17.599078 4 C s 16 17.409526 1 C py
45 12.247361 2 C py 72 11.169310 3 C s
190 9.596650 7 C py 315 -8.150860 14 N s
74 7.346725 3 C py 44 6.864707 2 C px
Vector 119 Occ=0.000000D+00 E= 3.858397D-01
MO Center= -1.5D-01, 1.4D-01, 7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.879711 7 C s 16 -9.835974 1 C py
74 -9.378742 3 C py 132 7.855528 5 C py
101 -7.824899 4 C s 315 -7.447715 14 N s
46 -7.390314 2 C pz 75 6.106482 3 C pz
287 6.040500 13 N px 103 -5.454842 4 C py
Vector 120 Occ=0.000000D+00 E= 3.959307D-01
MO Center= -2.4D-01, -1.7D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -12.044347 4 C py 132 11.159459 5 C py
188 -11.057117 7 C s 161 -10.319320 6 C py
160 -9.733350 6 C px 16 8.854074 1 C py
74 8.728581 3 C py 257 -8.130261 12 N s
15 7.804484 1 C px 14 7.786669 1 C s
Vector 121 Occ=0.000000D+00 E= 4.010657D-01
MO Center= -3.1D-01, -4.3D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.986945 1 C px 188 11.762845 7 C s
16 -10.029264 1 C py 160 8.970055 6 C px
72 -7.168918 3 C s 101 -6.435687 4 C s
257 -6.262073 12 N s 102 6.247876 4 C px
44 5.666162 2 C px 14 -5.476158 1 C s
Vector 122 Occ=0.000000D+00 E= 4.094657D-01
MO Center= 5.5D-01, 2.2D-01, -9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.314930 14 N s 45 -8.793929 2 C py
259 8.115139 12 N py 161 -7.429582 6 C py
160 -6.478662 6 C px 74 5.723223 3 C py
373 -5.669098 16 O s 131 5.435843 5 C px
188 5.424869 7 C s 75 -4.969476 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.130146D-01
MO Center= -6.7D-01, -2.2D-02, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.858916 7 C s 46 6.858232 2 C pz
72 -6.592419 3 C s 101 -6.101341 4 C s
75 -6.098720 3 C pz 287 -5.905981 13 N px
14 -5.669377 1 C s 102 5.584572 4 C px
16 -4.818816 1 C py 317 -4.708213 14 N py
Vector 124 Occ=0.000000D+00 E= 4.145226D-01
MO Center= 6.5D-01, -4.8D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.152267 7 C s 45 15.029802 2 C py
14 11.529966 1 C s 103 11.486483 4 C py
132 -10.767639 5 C py 101 9.324813 4 C s
161 8.424481 6 C py 317 -7.998239 14 N py
259 -6.899135 12 N py 460 5.590648 19 O s
Vector 125 Occ=0.000000D+00 E= 4.179905D-01
MO Center= 2.6D-01, 2.8D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.815879 7 C s 15 -12.850958 1 C px
257 -11.268256 12 N s 160 7.619297 6 C px
16 -7.581996 1 C py 43 6.714083 2 C s
131 -5.020762 5 C px 258 -4.895467 12 N px
316 -4.863058 14 N px 101 -4.110051 4 C s
Vector 126 Occ=0.000000D+00 E= 4.227706D-01
MO Center= 1.7D-01, 3.0D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.930475 1 C py 287 -9.954653 13 N px
188 8.659355 7 C s 102 8.655605 4 C px
131 -7.083210 5 C px 431 -6.697874 18 O s
14 -6.605449 1 C s 402 5.542202 17 O s
72 -5.432663 3 C s 74 -5.058935 3 C py
Vector 127 Occ=0.000000D+00 E= 4.280077D-01
MO Center= -5.5D-01, 3.5D-01, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.915507 7 C s 257 -8.737939 12 N s
72 7.841457 3 C s 101 7.506905 4 C s
286 -7.475567 13 N s 259 7.004510 12 N py
160 6.555617 6 C px 14 6.230638 1 C s
104 -6.029741 4 C pz 74 5.449164 3 C py
Vector 128 Occ=0.000000D+00 E= 4.316137D-01
MO Center= -5.6D-01, -2.5D-01, 1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.562856 13 N px 188 -8.185289 7 C s
45 5.896180 2 C py 431 5.411607 18 O s
73 5.237021 3 C px 102 -4.910387 4 C px
315 4.872836 14 N s 15 -4.842023 1 C px
74 -3.855831 3 C py 402 -3.855095 17 O s
Vector 129 Occ=0.000000D+00 E= 4.335190D-01
MO Center= -2.3D-01, -1.2D+00, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.631525 4 C pz 188 6.594913 7 C s
289 5.826198 13 N pz 132 4.999323 5 C py
46 4.507499 2 C pz 16 4.357869 1 C py
15 -4.209598 1 C px 103 -4.077413 4 C py
288 3.447311 13 N py 286 3.398171 13 N s
Vector 130 Occ=0.000000D+00 E= 4.406562D-01
MO Center= 4.5D-01, 1.8D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -36.755328 7 C s 16 23.891010 1 C py
101 15.285411 4 C s 43 -12.131805 2 C s
14 11.110315 1 C s 74 10.835493 3 C py
162 8.344533 6 C pz 44 8.203157 2 C px
131 -7.261085 5 C px 17 -7.253784 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.472736D-01
MO Center= 3.9D-01, -6.5D-02, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -10.835205 6 C px 44 -10.006291 2 C px
102 -9.514447 4 C px 287 9.357676 13 N px
161 -8.935637 6 C py 131 8.919240 5 C px
16 7.930637 1 C py 73 6.288217 3 C px
74 -5.573150 3 C py 315 5.381626 14 N s
Vector 132 Occ=0.000000D+00 E= 4.476609D-01
MO Center= 2.9D-01, 5.0D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.026972 1 C py 131 -9.997002 5 C px
101 9.465877 4 C s 188 -7.730041 7 C s
44 7.626266 2 C px 17 -7.080403 1 C pz
73 -6.936555 3 C px 257 6.679181 12 N s
43 -6.086197 2 C s 161 -5.893787 6 C py
Vector 133 Occ=0.000000D+00 E= 4.520564D-01
MO Center= -5.7D-01, -1.2D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.853987 7 C s 16 15.241760 1 C py
74 9.572876 3 C py 101 9.307086 4 C s
72 7.428884 3 C s 286 -7.271596 13 N s
14 6.470378 1 C s 160 5.760591 6 C px
104 -5.370973 4 C pz 43 -4.500246 2 C s
Vector 134 Occ=0.000000D+00 E= 4.531625D-01
MO Center= -3.5D-01, 1.4D+00, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.997964 7 C s 44 -9.525933 2 C px
14 -8.558796 1 C s 317 -8.260608 14 N py
15 8.139095 1 C px 344 7.997860 15 O s
259 7.980796 12 N py 132 -7.807856 5 C py
101 -7.515887 4 C s 258 7.242428 12 N px
Vector 135 Occ=0.000000D+00 E= 4.559181D-01
MO Center= 8.5D-01, 4.7D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.393686 7 C s 14 12.532669 1 C s
45 12.340558 2 C py 15 12.081714 1 C px
16 11.875800 1 C py 101 11.454891 4 C s
160 -10.957112 6 C px 316 9.014382 14 N px
17 -7.518501 1 C pz 317 -7.405483 14 N py
Vector 136 Occ=0.000000D+00 E= 4.586405D-01
MO Center= -2.8D-01, -6.4D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.387331 2 C px 160 6.081538 6 C px
15 -5.795717 1 C px 188 -5.758970 7 C s
16 5.145395 1 C py 45 -5.000592 2 C py
73 -4.722684 3 C px 72 4.641564 3 C s
46 4.602253 2 C pz 101 4.577629 4 C s
Vector 137 Occ=0.000000D+00 E= 4.702927D-01
MO Center= -3.7D-01, 8.4D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.317067 2 C py 46 -11.781658 2 C pz
103 11.442483 4 C py 74 -10.845409 3 C py
17 10.091664 1 C pz 161 9.224985 6 C py
16 -8.527877 1 C py 257 -8.262307 12 N s
132 -8.178359 5 C py 191 -7.938154 7 C pz
Vector 138 Occ=0.000000D+00 E= 4.714475D-01
MO Center= 1.9D-01, 1.2D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.539640 7 C s 16 14.211766 1 C py
101 11.071883 4 C s 14 8.655225 1 C s
45 8.459922 2 C py 72 5.704057 3 C s
43 -5.498702 2 C s 97 -5.128026 4 C s
102 -5.094886 4 C px 131 -5.014481 5 C px
Vector 139 Occ=0.000000D+00 E= 4.767271D-01
MO Center= 4.9D-02, -4.5D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.213968 7 C s 16 -10.812514 1 C py
14 -7.685897 1 C s 101 -7.213764 4 C s
316 -7.122835 14 N px 44 -6.966381 2 C px
74 -6.741032 3 C py 257 -6.669099 12 N s
132 -6.406576 5 C py 43 6.109921 2 C s
Vector 140 Occ=0.000000D+00 E= 4.799286D-01
MO Center= 3.6D-01, -6.6D-01, -9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -16.719398 4 C py 132 16.225817 5 C py
161 -14.179770 6 C py 74 11.432555 3 C py
317 10.461172 14 N py 45 -8.516064 2 C py
288 7.212056 13 N py 259 6.211570 12 N py
489 5.609604 20 O s 131 5.125312 5 C px
Vector 141 Occ=0.000000D+00 E= 4.884030D-01
MO Center= -3.7D-01, 1.9D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.003203 1 C px 317 -8.643464 14 N py
45 -8.424981 2 C py 259 8.284266 12 N py
257 8.107705 12 N s 161 7.602722 6 C py
373 -6.004479 16 O s 102 -5.191195 4 C px
460 4.879916 19 O s 39 4.715225 2 C s
Vector 142 Occ=0.000000D+00 E= 4.920388D-01
MO Center= 2.0D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.681428 4 C py 288 -10.234190 13 N py
74 -8.125642 3 C py 132 -7.325336 5 C py
431 -7.320879 18 O s 44 -6.644129 2 C px
97 6.490721 4 C s 317 -6.165704 14 N py
131 -5.796105 5 C px 257 5.633002 12 N s
Vector 143 Occ=0.000000D+00 E= 4.986101D-01
MO Center= -9.4D-01, 1.1D+00, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.417573 1 C px 188 11.147667 7 C s
160 8.808467 6 C px 402 7.112809 17 O s
44 6.284416 2 C px 191 6.265943 7 C pz
287 -6.155585 13 N px 259 -6.086999 12 N py
10 -5.986259 1 C s 102 5.961401 4 C px
Vector 144 Occ=0.000000D+00 E= 5.023044D-01
MO Center= 1.3D-02, -1.3D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.940374 2 C px 287 -12.405889 13 N px
74 10.720303 3 C py 102 10.439117 4 C px
73 -9.227272 3 C px 15 -8.526828 1 C px
402 6.697320 17 O s 431 -6.645810 18 O s
315 6.496450 14 N s 160 6.221156 6 C px
center of mass
--------------
x = 0.05712586 y = -0.02542504 z = 0.03667273
moments of inertia (a.u.)
------------------
3804.057778226299 -133.028010549438 -668.870953890544
-133.028010549438 3567.088538656631 194.415868319968
-668.870953890544 194.415868319968 6619.115535738138
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.383313 -3.216748 -3.216748 6.050183
1 0 1 0 0.838345 -0.996611 -0.996611 2.831567
1 0 0 1 -0.223659 -1.365259 -1.365259 2.506859
2 2 0 0 -104.260931 -863.655792 -863.655792 1623.050652
2 1 1 0 0.134187 -37.143288 -37.143288 74.420763
2 1 0 1 -5.011411 -174.369360 -174.369360 343.727309
2 0 2 0 -102.535101 -939.500628 -939.500628 1776.466156
2 0 1 1 -0.109970 50.960494 50.960494 -102.030958
2 0 0 2 -75.111480 -137.231318 -137.231318 199.351156
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397838 2.587458 -0.089293 0.000512 -0.000192 -0.000196
2 C -1.872520 1.314960 -0.364076 0.000092 -0.000577 0.000186
3 C -2.149713 -1.493337 -0.673567 0.000093 -0.000249 -0.001070
4 C 0.116121 -2.770357 0.364933 0.000197 -0.000112 0.000631
5 C 2.334153 -1.563556 0.743416 -0.000093 0.000134 -0.000070
6 C 2.548321 1.070504 0.443993 0.000003 0.000217 0.000557
7 C 0.623582 5.375101 -0.550958 -0.000080 -0.000100 0.000436
8 H 2.398786 5.777943 -1.501698 -0.000236 0.000114 -0.000285
9 H 0.648265 6.424536 1.222138 -0.000019 -0.000136 0.000015
10 H -0.954389 6.061916 -1.664746 0.000394 0.000092 -0.000158
11 H 3.964113 -2.619162 1.368062 0.000188 -0.000159 -0.000265
12 N -4.196362 2.612744 -0.634715 0.000516 0.001264 0.000419
13 N -0.073763 -5.398091 0.950125 -0.001314 0.000693 -0.000340
14 N 4.994353 2.088360 0.888568 -0.000854 0.000559 0.000138
15 O -5.977562 1.420179 -1.594317 -0.000789 -0.000543 -0.000463
16 O -4.453529 4.793709 0.123217 0.000032 -0.000070 0.000110
17 O 1.832787 -6.557871 1.593631 0.000456 -0.000737 0.000164
18 O -2.166114 -6.383892 0.809265 0.000735 -0.000125 0.000279
19 O 5.250600 4.369159 1.276250 0.000217 -0.000190 -0.000236
20 O 6.804172 0.622218 0.916097 0.000083 -0.000018 0.000011
21 O -2.435377 -2.187639 -3.274887 0.000053 -0.000074 -0.000063
22 H -4.073471 -1.540495 -3.732586 -0.000230 0.000069 -0.000136
23 H -3.829212 -2.125803 0.347111 0.000044 0.000141 0.000334
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1113.68 |
----------------------------------------
| WALL | 0.29 | 1119.80 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 28 -960.26141541 -4.8D-06 0.00106 0.00021 0.01993 0.07949 155824.1
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38492 0.00009
2 Stretch 1 6 1.42093 -0.00055
3 Stretch 1 7 1.50001 -0.00003
4 Stretch 2 3 1.50226 0.00017
5 Stretch 2 12 1.41576 0.00052
6 Stretch 3 4 1.48200 0.00038
7 Stretch 3 21 1.43274 0.00021
8 Stretch 3 23 1.09253 0.00009
9 Stretch 4 5 1.35114 0.00016
10 Stretch 4 13 1.42814 0.00020
11 Stretch 5 6 1.40743 0.00023
12 Stretch 5 11 1.07948 0.00015
13 Stretch 6 14 1.42158 -0.00039
14 Stretch 7 8 1.08675 -0.00005
15 Stretch 7 9 1.09039 -0.00006
16 Stretch 7 10 1.08478 -0.00019
17 Stretch 12 15 1.24280 0.00106
18 Stretch 12 16 1.22938 -0.00003
19 Stretch 13 17 1.22903 0.00079
20 Stretch 13 18 1.22623 -0.00063
21 Stretch 14 19 1.23174 -0.00020
22 Stretch 14 20 1.23263 0.00007
23 Stretch 21 22 0.96299 0.00026
24 Bend 1 2 3 125.24947 0.00001
25 Bend 1 2 12 121.88912 -0.00034
26 Bend 1 6 5 121.15596 0.00014
27 Bend 1 6 14 123.23214 -0.00036
28 Bend 1 7 8 109.70307 0.00009
29 Bend 1 7 9 111.20279 -0.00010
30 Bend 1 7 10 110.89630 0.00014
31 Bend 2 1 6 116.16323 0.00023
32 Bend 2 1 7 122.01565 -0.00004
33 Bend 2 3 4 109.36893 -0.00020
34 Bend 2 3 21 111.63684 0.00008
35 Bend 2 3 23 109.18229 -0.00003
36 Bend 2 12 15 116.98647 0.00001
37 Bend 2 12 16 121.23385 -0.00005
38 Bend 3 2 12 112.58281 0.00033
39 Bend 3 4 5 122.83855 -0.00018
40 Bend 3 4 13 117.86946 0.00009
41 Bend 3 21 22 104.20727 0.00007
42 Bend 4 3 21 108.94777 0.00015
43 Bend 4 3 23 109.58131 -0.00001
44 Bend 4 5 6 121.42351 -0.00003
45 Bend 4 5 11 119.66479 0.00000
46 Bend 4 13 17 119.24431 0.00012
47 Bend 4 13 18 117.68236 0.00023
48 Bend 5 4 13 119.28666 0.00009
49 Bend 5 6 14 115.46333 0.00023
50 Bend 6 1 7 121.61054 -0.00019
51 Bend 6 5 11 118.85705 0.00003
52 Bend 6 14 19 119.93813 0.00016
53 Bend 6 14 20 118.09411 -0.00005
54 Bend 8 7 9 106.74486 0.00005
55 Bend 8 7 10 110.37347 -0.00022
56 Bend 9 7 10 107.82552 0.00003
57 Bend 15 12 16 121.73881 0.00003
58 Bend 17 13 18 123.06789 -0.00035
59 Bend 19 14 20 121.95489 -0.00010
60 Bend 21 3 23 108.09548 0.00002
61 Torsion 1 2 3 4 22.74903 0.00007
62 Torsion 1 2 3 21 -97.89644 -0.00003
63 Torsion 1 2 3 23 142.64547 -0.00008
64 Torsion 1 2 12 15 159.35046 -0.00001
65 Torsion 1 2 12 16 -22.93572 -0.00005
66 Torsion 1 6 5 4 4.62427 -0.00005
67 Torsion 1 6 5 11 -172.67729 -0.00005
68 Torsion 1 6 14 19 13.15474 -0.00010
69 Torsion 1 6 14 20 -168.12520 0.00002
70 Torsion 2 1 6 5 -1.80633 0.00001
71 Torsion 2 1 6 14 -177.17254 -0.00004
72 Torsion 2 1 7 8 -140.72073 0.00004
73 Torsion 2 1 7 9 101.42849 -0.00002
74 Torsion 2 1 7 10 -18.54311 -0.00009
75 Torsion 2 3 4 5 -19.23857 -0.00007
76 Torsion 2 3 4 13 161.60834 -0.00005
77 Torsion 2 3 21 22 -68.72459 -0.00004
78 Torsion 3 2 1 6 -13.24327 -0.00007
79 Torsion 3 2 1 7 161.56139 -0.00004
80 Torsion 3 2 12 15 -14.88529 -0.00003
81 Torsion 3 2 12 16 162.82852 -0.00007
82 Torsion 3 4 5 6 7.45701 0.00011
83 Torsion 3 4 5 11 -175.26284 0.00012
84 Torsion 3 4 13 17 173.39669 -0.00006
85 Torsion 3 4 13 18 -7.42528 -0.00007
86 Torsion 4 3 2 12 -163.24490 0.00007
87 Torsion 4 3 21 22 170.38417 0.00006
88 Torsion 4 5 6 14 -179.66805 -0.00003
89 Torsion 5 4 3 21 103.03232 0.00000
90 Torsion 5 4 3 23 -138.88963 0.00010
91 Torsion 5 4 13 17 -5.78746 -0.00004
92 Torsion 5 4 13 18 173.39056 -0.00005
93 Torsion 5 6 1 7 -176.63379 -0.00003
94 Torsion 5 6 14 19 -162.45368 -0.00014
95 Torsion 5 6 14 20 16.26639 -0.00002
96 Torsion 6 1 2 12 173.27704 -0.00011
97 Torsion 6 1 7 8 33.80302 0.00010
98 Torsion 6 1 7 9 -84.04777 0.00003
99 Torsion 6 1 7 10 155.98064 -0.00003
100 Torsion 6 5 4 13 -173.40139 0.00010
101 Torsion 7 1 2 12 -11.91831 -0.00007
102 Torsion 7 1 6 14 8.00000 -0.00008
103 Torsion 11 5 4 13 3.87876 0.00010
104 Torsion 11 5 6 14 3.03038 -0.00004
105 Torsion 12 2 3 21 76.10962 -0.00003
106 Torsion 12 2 3 23 -43.34847 -0.00009
107 Torsion 13 4 3 21 -76.12078 0.00001
108 Torsion 13 4 3 23 41.95727 0.00011
109 Torsion 22 21 3 23 51.37415 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.89924E-07
Largest S eigenvalue : 5.90173E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.90D-07 9.27D-07 1.02D-06 1.19D-06 2.95D-06 5.90D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 154467.3
Time prior to 1st pass: 154467.3
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684998
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2613707592 -2.23D+03 9.70D-05 3.89D-04154829.7
d= 0,ls=0.0,diis 2 -960.2614280669 -5.73D-05 1.09D-05 9.50D-06155190.2
d= 0,ls=0.0,diis 3 -960.2614266812 1.39D-06 7.37D-06 2.80D-05155550.8
d= 0,ls=0.0,diis 4 -960.2614292060 -2.52D-06 2.16D-06 1.66D-06155912.5
d= 0,ls=0.0,diis 5 -960.2614293351 -1.29D-07 9.54D-07 4.41D-07156272.9
Total DFT energy = -960.261429335091
One electron energy = -3859.769388871898
Coulomb energy = 1746.994604875499
Exchange-Corr. energy = -120.217301987458
Nuclear repulsion energy = 1272.730656648767
Numeric. integr. density = 125.999945447765
Total iterative time = 1805.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011710D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454897 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142413D+00
MO Center= -2.4D-01, -2.8D+00, 5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.379514 13 N s 423 0.256817 18 O s
394 0.250129 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141837D+00
MO Center= -2.3D+00, 1.2D+00, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.377383 12 N s 365 0.259070 16 O s
336 0.247815 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139223D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391205 14 N s 452 0.263736 19 O s
481 0.261001 20 O s 456 0.151267 19 O s
Vector 21 Occ=2.000000D+00 E=-9.629593D-01
MO Center= -1.7D+00, -1.8D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.273178 16 O s 336 0.265315 15 O s
394 -0.196754 17 O s 369 -0.195062 16 O s
340 0.189753 15 O s 423 0.184006 18 O s
510 0.173734 21 O s
Vector 22 Occ=2.000000D+00 E=-9.607114D-01
MO Center= -8.2D-01, -1.7D+00, 2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.295921 17 O s 423 -0.295390 18 O s
398 0.212104 17 O s 427 -0.208735 18 O s
336 0.197280 15 O s 365 -0.195822 16 O s
279 0.171884 13 N px
Vector 23 Occ=2.000000D+00 E=-9.565470D-01
MO Center= 3.0D+00, 1.2D+00, 5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.355988 19 O s 481 0.355233 20 O s
456 -0.255243 19 O s 485 0.250553 20 O s
309 -0.192955 14 N py
Vector 24 Occ=2.000000D+00 E=-9.422258D-01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.461052 21 O s 514 0.305626 21 O s
64 0.156510 3 C s 506 -0.156368 21 O s
Vector 25 Occ=2.000000D+00 E=-8.113670D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.239908 6 C s 6 0.215450 1 C s
35 0.193373 2 C s 122 0.186228 5 C s
93 0.177611 4 C s
Vector 26 Occ=2.000000D+00 E=-7.507127D-01
MO Center= -3.2D-01, -3.9D-01, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.264272 4 C s 35 0.206350 2 C s
6 0.169181 1 C s 122 -0.166147 5 C s
Vector 27 Occ=2.000000D+00 E=-7.378600D-01
MO Center= 4.5D-01, 2.7D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251119 6 C s 35 -0.182978 2 C s
93 -0.151760 4 C s 315 -0.150043 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696101D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295103 7 C s 6 0.220830 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325309D-01
MO Center= 4.0D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207433 13 N s 307 0.171683 14 N s
122 -0.169138 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098846D-01
MO Center= -2.6D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318975 3 C s 122 0.264863 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746979D-01
MO Center= 1.2D-01, 9.1D-01, -8.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279950 7 C s 6 -0.218905 1 C s
278 -0.150748 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991096D-01
MO Center= -3.7D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.222354 12 N s 340 0.200932 15 O s
336 0.187148 15 O s 307 0.185961 14 N s
369 0.167999 16 O s 365 0.164351 16 O s
35 0.157852 2 C s 485 -0.157754 20 O s
481 -0.155072 20 O s 151 -0.154048 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903004D-01
MO Center= 1.7D-01, -1.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181188 13 N s 456 -0.168312 19 O s
93 0.163530 4 C s 307 0.162089 14 N s
452 -0.158074 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675135D-01
MO Center= 2.2D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.187961 17 O s 427 0.187651 18 O s
394 0.178867 17 O s 188 0.178700 7 C s
423 0.175890 18 O s 278 -0.172655 13 N s
280 0.168497 13 N py 424 -0.150205 18 O px
Vector 35 Occ=2.000000D+00 E=-4.524177D-01
MO Center= -4.5D-01, 1.6D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.173662 7 C s
Vector 36 Occ=2.000000D+00 E=-4.406740D-01
MO Center= 1.2D+00, 3.3D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.388648 7 C s 16 0.250501 1 C py
310 0.231804 14 N pz 14 0.161429 1 C s
101 0.159753 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348868D-01
MO Center= -9.0D-01, -8.2D-01, 1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.227244 13 N pz 252 0.202508 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.279193D-01
MO Center= 5.3D-01, 7.1D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.199512 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247988D-01
MO Center= 4.0D-01, -2.1D-01, 2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.153218 14 N px
Vector 40 Occ=2.000000D+00 E=-4.224170D-01
MO Center= -3.0D-01, 3.6D-02, -1.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.262856 7 C s 340 0.174067 15 O s
250 0.170056 12 N px 16 0.151399 1 C py
Vector 41 Occ=2.000000D+00 E=-4.136342D-01
MO Center= 2.2D-02, -5.7D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.173650 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.090385D-01
MO Center= -1.3D+00, -5.4D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.177268 3 C s 251 0.164068 12 N py
369 -0.150495 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062324D-01
MO Center= 8.3D-01, -6.3D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.145868 14 N py 427 -0.142218 18 O s
456 -0.139431 19 O s
Vector 44 Occ=2.000000D+00 E=-3.838750D-01
MO Center= 6.5D-01, 5.2D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.142647 1 C s 182 -0.142216 7 C py
124 -0.133365 5 C py
Vector 45 Occ=2.000000D+00 E=-3.751111D-01
MO Center= -4.7D-01, 3.5D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147769 3 C py
Vector 46 Occ=2.000000D+00 E=-3.321707D-01
MO Center= 3.3D-01, 2.5D+00, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241473 7 C pz 215 0.211624 9 H s
179 0.165639 7 C pz 187 0.158660 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203207D-01
MO Center= -2.7D-02, 1.3D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.158752 21 O pz 123 -0.151469 5 C px
181 -0.150754 7 C px
Vector 48 Occ=2.000000D+00 E=-3.054659D-01
MO Center= 6.1D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205626 1 C py 182 -0.168271 7 C py
188 0.166597 7 C s
Vector 49 Occ=2.000000D+00 E=-2.937350D-01
MO Center= 1.6D-01, 1.4D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179892 7 C px 225 0.171458 10 H s
Vector 50 Occ=2.000000D+00 E=-2.669405D-01
MO Center= -5.3D-01, -4.1D-01, -5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175183 21 O s 511 -0.166454 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490085D-01
MO Center= 3.7D-01, -1.5D-02, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.185513 5 C pz 154 0.179644 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206233D-01
MO Center= -4.7D-01, 5.2D-01, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.188433 16 O px 370 -0.174639 16 O px
337 -0.162600 15 O px 453 0.160397 19 O px
257 0.160204 12 N s
Vector 53 Occ=2.000000D+00 E=-2.117858D-01
MO Center= -1.1D+00, -9.1D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.205471 17 O py 400 -0.185292 17 O py
339 0.177067 15 O pz 368 -0.176401 16 O pz
425 -0.165413 18 O py 343 0.165018 15 O pz
372 -0.160473 16 O pz 429 -0.152121 18 O py
Vector 54 Occ=2.000000D+00 E=-2.100363D-01
MO Center= -9.9D-01, -1.5D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.217445 12 N s 188 -0.206279 7 C s
368 0.175543 16 O pz 372 0.164243 16 O pz
44 -0.162798 2 C px 339 -0.161930 15 O pz
45 0.160724 2 C py 343 -0.150178 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078612D-01
MO Center= -4.6D-01, -2.3D+00, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.263476 17 O pz 401 -0.239742 17 O pz
426 0.234693 18 O pz 430 0.213115 18 O pz
44 0.193867 2 C px 393 -0.177485 17 O pz
257 0.168921 12 N s 422 0.157323 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.068331D-01
MO Center= 2.2D+00, 7.1D-01, 4.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.263172 20 O pz 315 -0.262925 14 N s
488 -0.240944 20 O pz 455 0.202425 19 O pz
188 0.195080 7 C s 459 0.188059 19 O pz
480 -0.177318 20 O pz 160 0.170259 6 C px
Vector 57 Occ=2.000000D+00 E=-2.030262D-01
MO Center= 1.6D+00, 9.3D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.208829 19 O pz 459 -0.191377 19 O pz
482 -0.174290 20 O px 484 0.167399 20 O pz
188 -0.167074 7 C s 486 -0.156763 20 O px
488 0.152827 20 O pz 483 -0.152670 20 O py
Vector 58 Occ=2.000000D+00 E=-1.930571D-01
MO Center= -9.8D-01, -9.5D-01, -2.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.190879 18 O py 366 0.190706 16 O px
429 -0.180446 18 O py 370 0.180383 16 O px
Vector 59 Occ=2.000000D+00 E=-1.905326D-01
MO Center= -1.6D+00, 6.5D-01, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.229011 16 O px 370 0.223595 16 O px
338 0.222910 15 O py 342 0.203004 15 O py
512 0.163179 21 O py 362 0.155208 16 O px
516 0.153234 21 O py 334 0.152881 15 O py
Vector 60 Occ=2.000000D+00 E=-1.830691D-01
MO Center= -8.8D-02, -1.5D+00, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.198499 13 N px 400 0.186537 17 O py
396 0.186536 17 O py 429 -0.178547 18 O py
425 -0.175182 18 O py 132 -0.164907 5 C py
431 -0.164093 18 O s 395 0.161369 17 O px
402 0.154423 17 O s
Vector 61 Occ=2.000000D+00 E=-1.816586D-01
MO Center= 2.0D+00, 7.7D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.269271 19 O px 457 0.262266 19 O px
483 -0.239097 20 O py 487 -0.212433 20 O py
449 0.182583 19 O px 460 -0.172500 19 O s
317 0.165868 14 N py 479 -0.164153 20 O py
Vector 62 Occ=2.000000D+00 E=-1.745136D-01
MO Center= -3.4D-01, -1.4D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.177167 21 O py 38 -0.176706 2 C pz
512 -0.174206 21 O py 9 -0.170468 1 C pz
96 0.158721 4 C pz 188 -0.151765 7 C s
Vector 63 Occ=2.000000D+00 E=-1.098068D-01
MO Center= 1.8D-01, 7.3D-02, 7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219095 6 C pz 158 -0.213979 6 C pz
38 0.195065 2 C pz 42 0.187528 2 C pz
96 0.169320 4 C pz 100 0.163855 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.807636D-02
MO Center= -7.7D-01, 5.4D-02, 3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.218702 12 N pz 13 0.217687 1 C pz
252 -0.194163 12 N pz 9 0.190907 1 C pz
129 -0.170873 5 C pz 285 0.169673 13 N pz
372 0.165921 16 O pz 227 -0.165511 10 H s
343 0.160117 15 O pz 281 0.152541 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.127262D-02
MO Center= 1.3D+00, -8.6D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.855899 7 C s 16 -0.539437 1 C py
101 -0.341586 4 C s 74 -0.335751 3 C py
14 -0.289786 1 C s 314 0.281298 14 N pz
547 -0.273981 23 H s 310 0.246201 14 N pz
43 0.233348 2 C s 207 0.224445 8 H s
Vector 66 Occ=0.000000D+00 E= 8.354895D-02
MO Center= -7.5D-02, -6.6D-02, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.700608 3 C pz 227 0.687016 10 H s
537 0.674964 22 H s 44 0.567311 2 C px
104 -0.565652 4 C pz 189 0.385684 7 C px
257 0.382857 12 N s 547 -0.351657 23 H s
188 -0.301945 7 C s 15 -0.283552 1 C px
Vector 67 Occ=0.000000D+00 E= 9.799011D-02
MO Center= 1.2D-01, 3.1D+00, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.560788 7 C s 101 3.768118 4 C s
14 3.448980 1 C s 16 3.357865 1 C py
45 3.296355 2 C py 43 -3.025770 2 C s
74 2.834242 3 C py 44 2.614686 2 C px
227 1.884527 10 H s 217 1.854307 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119851D-01
MO Center= -1.5D+00, 1.3D-01, -3.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.901692 7 C s 101 5.957079 4 C s
14 5.698337 1 C s 72 4.823668 3 C s
16 4.127980 1 C py 547 -3.992445 23 H s
73 -3.668830 3 C px 102 -2.965452 4 C px
45 2.677697 2 C py 190 2.630757 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192561D-01
MO Center= -1.4D-01, 1.2D+00, 2.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.378123 7 C s 217 -3.684165 9 H s
227 3.094094 10 H s 237 -2.687358 11 H s
191 2.340344 7 C pz 101 -2.122851 4 C s
75 1.893502 3 C pz 131 1.814575 5 C px
537 1.778837 22 H s 14 -1.715171 1 C s
Vector 70 Occ=0.000000D+00 E= 1.247620D-01
MO Center= 1.7D+00, 2.5D-01, 4.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.637896 11 H s 188 -4.369664 7 C s
131 3.922747 5 C px 132 -3.043602 5 C py
217 2.962973 9 H s 207 -2.886634 8 H s
103 2.400069 4 C py 286 2.347596 13 N s
547 2.110869 23 H s 45 1.869834 2 C py
Vector 71 Occ=0.000000D+00 E= 1.373172D-01
MO Center= -1.6D+00, 4.1D-01, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.108286 23 H s 227 3.975216 10 H s
75 -3.651548 3 C pz 188 -2.816249 7 C s
16 2.767425 1 C py 74 2.459963 3 C py
537 -2.395710 22 H s 217 -2.364982 9 H s
104 2.069512 4 C pz 46 1.704500 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407584D-01
MO Center= 4.3D-01, 1.7D+00, -8.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.894201 10 H s 207 4.813036 8 H s
237 -4.131999 11 H s 547 3.759913 23 H s
189 -3.140519 7 C px 131 2.882226 5 C px
73 2.879830 3 C px 188 2.787326 7 C s
132 -2.285996 5 C py 16 -2.221904 1 C py
Vector 73 Occ=0.000000D+00 E= 1.454943D-01
MO Center= -3.9D-01, 7.0D-01, -6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.681513 9 H s 227 -3.105285 10 H s
191 -2.498415 7 C pz 188 -1.962156 7 C s
17 1.816217 1 C pz 75 1.763229 3 C pz
207 -1.751108 8 H s 44 1.474102 2 C px
46 -1.462652 2 C pz 537 1.386144 22 H s
Vector 74 Occ=0.000000D+00 E= 1.518183D-01
MO Center= 1.5D-01, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.023353 7 C s 257 -7.401937 12 N s
44 -7.019416 2 C px 16 -6.017634 1 C py
315 -5.666477 14 N s 43 5.502934 2 C s
14 -4.620280 1 C s 190 -4.259539 7 C py
101 -4.230171 4 C s 45 -3.530047 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668731D-01
MO Center= 2.6D-01, -1.7D+00, 8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.303408 13 N s 103 9.204166 4 C py
45 3.840514 2 C py 161 3.744243 6 C py
237 2.744667 11 H s 72 -2.243116 3 C s
132 -2.157121 5 C py 97 -2.128112 4 C s
131 -2.127793 5 C px 489 -1.994988 20 O s
Vector 76 Occ=0.000000D+00 E= 1.782665D-01
MO Center= 9.9D-01, 1.6D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.644148 7 C s 16 9.456570 1 C py
101 8.780666 4 C s 14 8.233608 1 C s
44 5.764977 2 C px 72 5.369787 3 C s
315 -5.290231 14 N s 190 5.215731 7 C py
74 4.526337 3 C py 160 4.387788 6 C px
Vector 77 Occ=0.000000D+00 E= 1.820110D-01
MO Center= -2.6D-01, 2.6D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.864029 7 C s 160 -11.009108 6 C px
16 10.811440 1 C py 257 -9.780082 12 N s
45 8.925287 2 C py 14 8.793020 1 C s
101 8.486960 4 C s 44 -8.349956 2 C px
15 7.996399 1 C px 102 -6.742061 4 C px
Vector 78 Occ=0.000000D+00 E= 1.863051D-01
MO Center= -2.3D-02, 9.0D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.398756 7 C s 16 7.743867 1 C py
101 6.914819 4 C s 44 6.800487 2 C px
14 6.674162 1 C s 45 4.464343 2 C py
190 4.055388 7 C py 17 -3.719035 1 C pz
160 3.595311 6 C px 315 -3.374036 14 N s
Vector 79 Occ=0.000000D+00 E= 1.944154D-01
MO Center= 3.0D-01, 3.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.894231 7 C s 14 11.579677 1 C s
101 10.865409 4 C s 16 9.676823 1 C py
190 7.401535 7 C py 45 7.115296 2 C py
286 -6.817516 13 N s 46 6.450882 2 C pz
72 6.446408 3 C s 17 -6.361172 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.975473D-01
MO Center= 3.4D-02, 9.4D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.654267 4 C py 16 3.051870 1 C py
191 -2.957381 7 C pz 547 2.777052 23 H s
460 2.756624 19 O s 237 2.690628 11 H s
315 -2.635848 14 N s 373 2.364638 16 O s
207 -2.137889 8 H s 286 2.079877 13 N s
Vector 81 Occ=0.000000D+00 E= 2.093207D-01
MO Center= -8.2D-01, 9.0D-01, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.791605 3 C px 14 5.459818 1 C s
101 5.333791 4 C s 72 5.298317 3 C s
207 -4.717694 8 H s 547 -4.706677 23 H s
188 -4.455048 7 C s 46 -3.908305 2 C pz
130 3.684580 5 C s 190 3.534666 7 C py
Vector 82 Occ=0.000000D+00 E= 2.158203D-01
MO Center= -1.2D+00, 1.8D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.190676 23 H s 73 7.072424 3 C px
189 4.157897 7 C px 207 -4.088561 8 H s
286 -3.999225 13 N s 257 -3.682673 12 N s
15 -3.610031 1 C px 74 2.721391 3 C py
160 2.528997 6 C px 103 -2.518237 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174692D-01
MO Center= -2.9D-02, 1.1D+00, 1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.405285 7 C s 74 10.639528 3 C py
101 10.120861 4 C s 16 9.585645 1 C py
14 8.838563 1 C s 44 6.775871 2 C px
43 -6.179246 2 C s 72 5.695527 3 C s
217 5.096082 9 H s 286 -4.562416 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206492D-01
MO Center= -4.0D-01, 4.6D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.766544 7 C s 102 -8.791098 4 C px
14 8.760412 1 C s 101 8.716725 4 C s
160 -7.983895 6 C px 257 -7.653236 12 N s
45 7.230799 2 C py 72 7.143102 3 C s
315 6.957509 14 N s 16 6.784064 1 C py
Vector 85 Occ=0.000000D+00 E= 2.232618D-01
MO Center= 4.4D-01, 8.2D-01, -7.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.175618 12 N s 44 -9.108366 2 C px
188 7.553897 7 C s 315 6.527348 14 N s
344 5.684180 15 O s 160 -4.826883 6 C px
227 -4.655718 10 H s 489 -4.527430 20 O s
15 3.802861 1 C px 46 -3.682164 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.301582D-01
MO Center= 1.5D+00, -7.8D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.308040 11 H s 131 7.265912 5 C px
132 -5.299837 5 C py 103 5.212551 4 C py
73 4.866933 3 C px 133 4.855753 5 C pz
286 3.597666 13 N s 162 -2.918226 6 C pz
130 2.494568 5 C s 373 -2.279612 16 O s
Vector 87 Occ=0.000000D+00 E= 2.359784D-01
MO Center= 4.1D-01, 1.1D+00, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.375530 7 C s 16 -12.556869 1 C py
101 -12.487263 4 C s 14 -12.435729 1 C s
74 -9.404826 3 C py 72 -8.279077 3 C s
190 -8.278637 7 C py 227 8.164351 10 H s
15 -7.356309 1 C px 191 7.047140 7 C pz
Vector 88 Occ=0.000000D+00 E= 2.403004D-01
MO Center= 6.3D-01, 1.6D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.247591 7 C s 237 5.706647 11 H s
131 -5.241489 5 C px 14 -5.109011 1 C s
286 -4.750245 13 N s 489 4.185546 20 O s
45 -4.158280 2 C py 373 -4.131420 16 O s
315 -3.589987 14 N s 101 -3.468036 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443457D-01
MO Center= -4.7D-01, -7.7D-01, 3.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.234870 7 C s 257 -7.707513 12 N s
344 7.323543 15 O s 45 -5.350138 2 C py
44 -4.932170 2 C px 431 4.608733 18 O s
101 -4.541532 4 C s 14 -4.429401 1 C s
16 -4.181350 1 C py 258 4.127361 12 N px
Vector 90 Occ=0.000000D+00 E= 2.475919D-01
MO Center= -5.3D-01, -3.2D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.228178 7 C s 75 -12.193040 3 C pz
16 11.288181 1 C py 74 8.774011 3 C py
101 7.200395 4 C s 286 6.672071 13 N s
46 6.115268 2 C pz 547 5.610942 23 H s
104 5.473955 4 C pz 14 5.416503 1 C s
Vector 91 Occ=0.000000D+00 E= 2.509011D-01
MO Center= 3.2D-01, -1.5D-01, -2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.007046 7 C s 45 -17.169051 2 C py
286 -14.224017 13 N s 103 -12.005596 4 C py
101 -10.857368 4 C s 14 -10.464590 1 C s
315 10.208761 14 N s 257 8.843823 12 N s
190 -8.271208 7 C py 161 -6.091941 6 C py
Vector 92 Occ=0.000000D+00 E= 2.578385D-01
MO Center= 1.3D-01, 9.8D-01, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.818939 8 H s 188 -7.773526 7 C s
16 7.578093 1 C py 189 6.308011 7 C px
257 6.150142 12 N s 46 5.541276 2 C pz
132 5.290643 5 C py 44 4.607008 2 C px
101 4.519071 4 C s 75 -4.265093 3 C pz
Vector 93 Occ=0.000000D+00 E= 2.611405D-01
MO Center= 2.4D-01, 1.1D+00, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.666339 7 C s 16 15.338534 1 C py
74 8.359053 3 C py 101 8.074858 4 C s
14 7.223106 1 C s 227 6.974325 10 H s
43 -6.803689 2 C s 161 -6.455133 6 C py
315 6.427115 14 N s 132 5.896518 5 C py
Vector 94 Occ=0.000000D+00 E= 2.683840D-01
MO Center= 8.8D-02, 2.5D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 -7.115491 16 O s 16 6.788773 1 C py
259 6.447044 12 N py 315 -6.426280 14 N s
74 6.023767 3 C py 286 -5.360195 13 N s
103 -5.177859 4 C py 344 4.469677 15 O s
132 4.072966 5 C py 45 -4.056603 2 C py
Vector 95 Occ=0.000000D+00 E= 2.743519D-01
MO Center= 4.1D-01, 9.2D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.858212 7 C s 315 -9.953046 14 N s
74 -7.213379 3 C py 160 6.228027 6 C px
16 -5.840718 1 C py 73 5.344146 3 C px
43 5.118379 2 C s 15 -4.834436 1 C px
287 4.522545 13 N px 101 -4.519960 4 C s
Vector 96 Occ=0.000000D+00 E= 2.793120D-01
MO Center= 3.4D-01, 7.4D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.552373 7 C s 45 -9.262550 2 C py
16 -8.918988 1 C py 315 -7.295564 14 N s
44 -7.222047 2 C px 14 -6.996893 1 C s
101 -6.630760 4 C s 460 6.223067 19 O s
43 6.080741 2 C s 190 -5.883988 7 C py
Vector 97 Occ=0.000000D+00 E= 2.802036D-01
MO Center= 3.7D-01, -4.3D-02, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.465420 7 C s 315 -14.164051 14 N s
257 -12.373144 12 N s 160 11.654346 6 C px
287 -8.306703 13 N px 489 7.855859 20 O s
402 7.673937 17 O s 131 -7.171620 5 C px
102 6.147533 4 C px 43 6.000976 2 C s
Vector 98 Occ=0.000000D+00 E= 2.879982D-01
MO Center= 4.0D-01, 6.2D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -11.117612 6 C py 16 10.271014 1 C py
315 8.358946 14 N s 460 -7.559874 19 O s
317 7.495986 14 N py 74 6.193170 3 C py
43 -6.005231 2 C s 132 5.902891 5 C py
257 5.513593 12 N s 44 4.622073 2 C px
Vector 99 Occ=0.000000D+00 E= 2.930053D-01
MO Center= -1.7D-01, 3.9D-01, 2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.920264 7 C s 257 10.093082 12 N s
15 8.615722 1 C px 102 -7.681680 4 C px
160 -6.483994 6 C px 344 -6.341500 15 O s
14 6.177914 1 C s 131 5.367109 5 C px
16 5.298536 1 C py 101 5.012382 4 C s
Vector 100 Occ=0.000000D+00 E= 2.993560D-01
MO Center= 1.6D-01, 5.7D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.772162 7 C s 16 11.314356 1 C py
315 9.206663 14 N s 17 9.048028 1 C pz
14 7.910025 1 C s 101 7.519897 4 C s
162 -6.899165 6 C pz 74 6.189794 3 C py
43 -5.991832 2 C s 44 5.950576 2 C px
Vector 101 Occ=0.000000D+00 E= 3.001103D-01
MO Center= 1.8D-01, 6.5D-01, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.174571 7 C s 16 16.507694 1 C py
74 11.135186 3 C py 257 10.996185 12 N s
315 9.541114 14 N s 43 -9.382929 2 C s
44 8.938383 2 C px 161 -8.592007 6 C py
101 8.295370 4 C s 14 6.389226 1 C s
Vector 102 Occ=0.000000D+00 E= 3.025420D-01
MO Center= -4.8D-02, -3.0D-01, -5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.093139 7 C s 286 -17.754555 13 N s
103 -13.958560 4 C py 17 -9.980722 1 C pz
14 9.738027 1 C s 44 8.739541 2 C px
46 8.451837 2 C pz 132 7.904428 5 C py
257 7.900333 12 N s 16 7.588031 1 C py
Vector 103 Occ=0.000000D+00 E= 3.108384D-01
MO Center= 3.5D-01, 2.2D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.186687 7 C s 14 20.349889 1 C s
101 18.782630 4 C s 16 18.512056 1 C py
44 15.345595 2 C px 72 13.449929 3 C s
45 12.344756 2 C py 190 11.316377 7 C py
315 -10.105327 14 N s 286 -9.002546 13 N s
Vector 104 Occ=0.000000D+00 E= 3.167152D-01
MO Center= 2.1D-01, -1.1D-01, 2.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.006876 7 C s 286 13.738534 13 N s
74 -12.408650 3 C py 402 -10.387284 17 O s
287 9.829051 13 N px 15 -8.950114 1 C px
103 8.889223 4 C py 14 -8.841308 1 C s
101 -8.295209 4 C s 73 8.159055 3 C px
Vector 105 Occ=0.000000D+00 E= 3.173815D-01
MO Center= 4.8D-02, 4.4D-01, 3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -21.816731 6 C px 315 21.398517 14 N s
257 -20.048618 12 N s 44 -19.598485 2 C px
161 -10.092210 6 C py 131 8.267161 5 C px
15 8.232361 1 C px 45 8.086631 2 C py
460 -7.808565 19 O s 286 -7.592874 13 N s
Vector 106 Occ=0.000000D+00 E= 3.253623D-01
MO Center= -6.4D-01, -9.2D-02, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.061520 2 C px 257 5.496825 12 N s
132 4.852639 5 C py 103 -4.753782 4 C py
162 -4.490678 6 C pz 317 4.271319 14 N py
15 -3.950992 1 C px 75 3.875572 3 C pz
373 -3.746149 16 O s 161 -3.606416 6 C py
Vector 107 Occ=0.000000D+00 E= 3.264976D-01
MO Center= 1.3D-01, 1.5D-01, 8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.393359 7 C s 45 -19.115957 2 C py
103 -17.777493 4 C py 286 -13.115883 13 N s
101 -12.566849 4 C s 161 -11.731380 6 C py
257 11.627897 12 N s 14 -10.748704 1 C s
17 10.475605 1 C pz 16 -9.498692 1 C py
Vector 108 Occ=0.000000D+00 E= 3.320045D-01
MO Center= -1.8D-01, -2.3D-01, 7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.435677 7 C s 257 12.065009 12 N s
44 8.232032 2 C px 160 8.068637 6 C px
45 -7.549758 2 C py 16 -6.943854 1 C py
315 -6.065527 14 N s 15 -5.933425 1 C px
287 -5.852343 13 N px 132 -5.473632 5 C py
Vector 109 Occ=0.000000D+00 E= 3.402068D-01
MO Center= -5.0D-02, -8.6D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.223183 7 C s 16 -15.633951 1 C py
101 -13.410473 4 C s 14 -11.433734 1 C s
103 -11.249156 4 C py 257 10.362196 12 N s
45 -9.885159 2 C py 315 9.193902 14 N s
72 -9.131435 3 C s 286 -8.959640 13 N s
Vector 110 Occ=0.000000D+00 E= 3.418004D-01
MO Center= -2.3D-02, -1.1D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -6.481192 12 N s 315 -4.945956 14 N s
44 -3.951293 2 C px 46 -3.365239 2 C pz
287 3.081916 13 N px 17 3.011176 1 C pz
102 -2.841812 4 C px 43 2.776897 2 C s
161 2.436542 6 C py 16 -2.296102 1 C py
Vector 111 Occ=0.000000D+00 E= 3.465526D-01
MO Center= 8.0D-02, 1.5D-01, 2.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.411213 7 C s 16 -14.249365 1 C py
286 -12.548213 13 N s 44 -11.088969 2 C px
257 -10.214305 12 N s 101 -8.504615 4 C s
43 8.236917 2 C s 45 -7.268933 2 C py
14 -7.228094 1 C s 103 -7.174875 4 C py
Vector 112 Occ=0.000000D+00 E= 3.517496D-01
MO Center= -9.3D-03, -2.6D-01, -2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.943567 1 C px 188 11.914845 7 C s
44 11.556093 2 C px 45 -10.808699 2 C py
160 10.233689 6 C px 257 7.106006 12 N s
103 -5.690643 4 C py 227 5.309168 10 H s
46 4.998382 2 C pz 190 -4.894688 7 C py
Vector 113 Occ=0.000000D+00 E= 3.583404D-01
MO Center= 1.3D-01, 4.6D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.188104 7 C s 45 -8.916624 2 C py
101 -8.413236 4 C s 16 -7.931474 1 C py
286 -7.516421 13 N s 14 -7.407652 1 C s
103 -6.539648 4 C py 44 -5.609282 2 C px
190 -4.840598 7 C py 72 -4.739766 3 C s
Vector 114 Occ=0.000000D+00 E= 3.670972D-01
MO Center= 5.5D-02, 6.5D-02, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.131350 3 C px 162 5.112213 6 C pz
16 4.953797 1 C py 286 -4.574850 13 N s
287 4.127405 13 N px 102 -3.978085 4 C px
17 -3.831177 1 C pz 431 3.514402 18 O s
132 3.431483 5 C py 74 -3.424979 3 C py
Vector 115 Occ=0.000000D+00 E= 3.677005D-01
MO Center= 2.2D-01, 7.9D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.715244 7 C s 16 -14.289556 1 C py
101 -10.279356 4 C s 15 -8.818670 1 C px
14 -8.787121 1 C s 74 -7.710644 3 C py
72 -7.016646 3 C s 43 6.781982 2 C s
160 5.270522 6 C px 102 5.105269 4 C px
Vector 116 Occ=0.000000D+00 E= 3.752970D-01
MO Center= -5.2D-01, -2.3D-01, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.981135 7 C s 101 -10.516066 4 C s
16 -9.498335 1 C py 257 9.021189 12 N s
14 -8.742003 1 C s 286 8.478171 13 N s
72 -7.829577 3 C s 15 -6.435898 1 C px
44 6.238986 2 C px 45 -5.530708 2 C py
Vector 117 Occ=0.000000D+00 E= 3.781969D-01
MO Center= -2.0D-01, -4.2D-02, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.255478 7 C s 16 -7.822467 1 C py
101 -5.966171 4 C s 74 -5.533639 3 C py
75 5.028084 3 C pz 315 -4.574512 14 N s
72 -4.539882 3 C s 14 -4.262179 1 C s
104 -3.736687 4 C pz 44 -3.623397 2 C px
Vector 118 Occ=0.000000D+00 E= 3.798924D-01
MO Center= 8.2D-01, -1.3D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.948868 7 C s 14 -18.038468 1 C s
101 -17.658361 4 C s 16 -17.365595 1 C py
45 -12.492932 2 C py 72 -11.135345 3 C s
190 -9.653997 7 C py 315 8.360064 14 N s
74 -7.141739 3 C py 17 6.871609 1 C pz
Vector 119 Occ=0.000000D+00 E= 3.858577D-01
MO Center= -1.5D-01, 1.4D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.335841 7 C s 16 10.169388 1 C py
74 9.554149 3 C py 101 8.052820 4 C s
132 -7.760251 5 C py 46 7.498222 2 C pz
315 7.397820 14 N s 75 -6.170984 3 C pz
287 -5.960757 13 N px 44 5.466421 2 C px
Vector 120 Occ=0.000000D+00 E= 3.958883D-01
MO Center= -2.5D-01, -1.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -12.031114 4 C py 188 -11.591267 7 C s
132 11.221184 5 C py 161 -10.385414 6 C py
160 -9.948798 6 C px 16 9.153924 1 C py
74 8.804942 3 C py 15 8.120440 1 C px
257 -8.047868 12 N s 14 8.032317 1 C s
Vector 121 Occ=0.000000D+00 E= 4.010238D-01
MO Center= -3.0D-01, -4.2D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -12.833512 1 C px 188 11.254364 7 C s
16 -9.712877 1 C py 160 8.748985 6 C px
72 -6.917040 3 C s 257 -6.587660 12 N s
101 -6.139305 4 C s 102 6.078050 4 C px
44 5.537437 2 C px 14 -5.164792 1 C s
Vector 122 Occ=0.000000D+00 E= 4.094778D-01
MO Center= 5.3D-01, 2.3D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.268796 14 N s 45 9.047361 2 C py
259 -8.264419 12 N py 161 7.489654 6 C py
160 6.462272 6 C px 188 -5.830470 7 C s
74 -5.825003 3 C py 373 5.746848 16 O s
131 -5.420390 5 C px 75 5.045576 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.131845D-01
MO Center= -7.0D-01, -2.5D-02, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.683316 7 C s 46 6.892048 2 C pz
72 -6.317251 3 C s 75 -6.029472 3 C pz
287 -5.924265 13 N px 101 -5.595224 4 C s
102 5.416593 4 C px 14 -5.095489 1 C s
317 -5.001025 14 N py 260 -4.792437 12 N pz
Vector 124 Occ=0.000000D+00 E= 4.145703D-01
MO Center= 6.8D-01, -5.0D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.036747 7 C s 45 -14.974127 2 C py
103 -11.609974 4 C py 14 -11.457814 1 C s
132 10.820886 5 C py 101 -9.353899 4 C s
161 -8.339109 6 C py 317 7.844593 14 N py
259 6.652836 12 N py 190 -5.511354 7 C py
Vector 125 Occ=0.000000D+00 E= 4.179931D-01
MO Center= 2.7D-01, 2.7D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.312175 7 C s 15 -12.929094 1 C px
257 -11.114296 12 N s 16 -7.705083 1 C py
160 7.652224 6 C px 43 6.655812 2 C s
131 -5.201830 5 C px 316 -4.912980 14 N px
258 -4.840338 12 N px 14 -4.348672 1 C s
Vector 126 Occ=0.000000D+00 E= 4.227986D-01
MO Center= 1.7D-01, 3.0D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.189220 1 C py 287 -10.036556 13 N px
188 9.464850 7 C s 102 8.841575 4 C px
131 -7.142342 5 C px 14 -6.994137 1 C s
431 -6.759434 18 O s 72 -5.709046 3 C s
402 5.592643 17 O s 74 -5.053226 3 C py
Vector 127 Occ=0.000000D+00 E= 4.280913D-01
MO Center= -5.4D-01, 3.4D-01, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.523518 7 C s 257 8.707669 12 N s
72 -7.725021 3 C s 286 7.414387 13 N s
101 -7.336599 4 C s 259 -7.095064 12 N py
160 -6.690883 6 C px 104 6.069464 4 C pz
14 -6.058150 1 C s 15 5.482994 1 C px
Vector 128 Occ=0.000000D+00 E= 4.316989D-01
MO Center= -5.6D-01, -2.4D-01, 1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.610309 13 N px 188 7.778872 7 C s
45 -5.892046 2 C py 431 -5.435949 18 O s
73 -5.326910 3 C px 102 4.884997 4 C px
315 -4.870192 14 N s 15 4.825684 1 C px
74 4.103083 3 C py 402 3.899230 17 O s
Vector 129 Occ=0.000000D+00 E= 4.336094D-01
MO Center= -2.3D-01, -1.2D+00, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.578941 7 C s 104 6.559318 4 C pz
289 -5.798918 13 N pz 132 -5.044926 5 C py
46 -4.560918 2 C pz 16 -4.424479 1 C py
15 4.151972 1 C px 103 4.044098 4 C py
288 -3.428632 13 N py 286 -3.389849 13 N s
Vector 130 Occ=0.000000D+00 E= 4.407290D-01
MO Center= 4.7D-01, 2.1D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.284740 7 C s 16 24.218922 1 C py
101 15.529097 4 C s 43 -12.171647 2 C s
14 11.305335 1 C s 74 10.810501 3 C py
162 8.333696 6 C pz 44 8.139364 2 C px
17 -7.265241 1 C pz 45 7.166372 2 C py
Vector 131 Occ=0.000000D+00 E= 4.473967D-01
MO Center= 3.3D-01, -4.8D-02, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.211330 6 C px 161 9.711127 6 C py
16 -9.670620 1 C py 102 9.174781 4 C px
44 9.131615 2 C px 287 -8.950859 13 N px
131 -7.891234 5 C px 132 -5.768865 5 C py
73 -5.325982 3 C px 74 5.230506 3 C py
Vector 132 Occ=0.000000D+00 E= 4.476012D-01
MO Center= 3.4D-01, 4.5D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -20.062347 1 C py 131 10.995344 5 C px
101 -9.268243 4 C s 44 -8.648748 2 C px
73 7.508365 3 C px 188 7.498447 7 C s
257 -7.227166 12 N s 17 6.775651 1 C pz
160 -6.012360 6 C px 43 5.909109 2 C s
Vector 133 Occ=0.000000D+00 E= 4.521524D-01
MO Center= -5.8D-01, -1.4D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.804463 7 C s 16 15.047075 1 C py
74 9.445035 3 C py 101 9.218907 4 C s
72 7.418368 3 C s 286 -7.287507 13 N s
14 6.445163 1 C s 160 5.536274 6 C px
104 -5.417073 4 C pz 43 -4.396498 2 C s
Vector 134 Occ=0.000000D+00 E= 4.532054D-01
MO Center= -3.3D-01, 1.4D+00, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.864033 7 C s 44 9.864459 2 C px
14 8.916958 1 C s 259 -8.159426 12 N py
344 -8.133041 15 O s 317 8.014999 14 N py
15 -7.958378 1 C px 101 7.895421 4 C s
132 7.761898 5 C py 258 -7.428896 12 N px
Vector 135 Occ=0.000000D+00 E= 4.558770D-01
MO Center= 8.0D-01, 5.0D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.821432 7 C s 14 12.396251 1 C s
16 12.202241 1 C py 15 12.182583 1 C px
45 11.737764 2 C py 101 11.545236 4 C s
160 -10.719753 6 C px 316 8.936199 14 N px
317 -7.705725 14 N py 17 -7.682875 1 C pz
Vector 136 Occ=0.000000D+00 E= 4.586312D-01
MO Center= -2.3D-01, -6.4D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.505102 2 C px 160 6.609432 6 C px
15 -6.478198 1 C px 45 -5.657182 2 C py
16 4.614415 1 C py 73 -4.526467 3 C px
72 4.421504 3 C s 46 4.368896 2 C pz
188 -4.356277 7 C s 162 4.225557 6 C pz
Vector 137 Occ=0.000000D+00 E= 4.705303D-01
MO Center= -2.9D-01, 8.3D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -14.372051 2 C py 46 11.797789 2 C pz
103 -11.290533 4 C py 74 11.254558 3 C py
17 -10.143469 1 C pz 16 9.842919 1 C py
161 -9.121274 6 C py 132 8.214934 5 C py
257 8.162575 12 N s 191 7.743700 7 C pz
Vector 138 Occ=0.000000D+00 E= 4.713381D-01
MO Center= 1.1D-01, 1.3D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.666774 7 C s 16 -13.116377 1 C py
101 -11.050343 4 C s 45 -9.949046 2 C py
14 -8.747428 1 C s 72 -5.706256 3 C s
131 5.384174 5 C px 259 5.240514 12 N py
97 5.035951 4 C s 102 4.964332 4 C px
Vector 139 Occ=0.000000D+00 E= 4.768312D-01
MO Center= 5.3D-02, -4.4D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.526641 7 C s 16 -10.974730 1 C py
14 -7.749079 1 C s 101 -7.342309 4 C s
316 -7.017680 14 N px 44 -6.938851 2 C px
257 -6.721859 12 N s 74 -6.672927 3 C py
132 -6.416033 5 C py 43 6.150876 2 C s
Vector 140 Occ=0.000000D+00 E= 4.801374D-01
MO Center= 3.5D-01, -6.6D-01, -9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.945140 4 C py 132 -16.446145 5 C py
161 14.322611 6 C py 74 -11.597911 3 C py
317 -10.636535 14 N py 45 8.548710 2 C py
288 -7.322963 13 N py 259 -6.291068 12 N py
489 -5.693674 20 O s 131 -5.228877 5 C px
Vector 141 Occ=0.000000D+00 E= 4.884497D-01
MO Center= -3.8D-01, 1.8D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.744585 1 C px 317 -8.451495 14 N py
45 -8.407727 2 C py 259 8.260126 12 N py
257 7.867444 12 N s 161 7.432945 6 C py
373 -5.904860 16 O s 102 -5.280224 4 C px
39 4.857924 2 C s 287 4.804271 13 N px
Vector 142 Occ=0.000000D+00 E= 4.922617D-01
MO Center= 2.1D-01, -1.1D+00, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.500948 4 C py 288 -10.058579 13 N py
74 -8.052979 3 C py 132 -7.245810 5 C py
431 -7.204010 18 O s 44 -6.840838 2 C px
97 6.444680 4 C s 317 -6.327235 14 N py
257 5.683662 12 N s 131 -5.553656 5 C px
Vector 143 Occ=0.000000D+00 E= 4.985582D-01
MO Center= -9.4D-01, 1.1D+00, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.400937 1 C px 188 -11.188594 7 C s
160 -8.779848 6 C px 402 -7.094049 17 O s
191 -6.224771 7 C pz 259 6.126757 12 N py
287 6.110710 13 N px 44 -6.062186 2 C px
10 5.974664 1 C s 102 -5.931817 4 C px
Vector 144 Occ=0.000000D+00 E= 5.023541D-01
MO Center= 1.2D-02, -1.0D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.012537 2 C px 287 -12.394085 13 N px
74 10.850363 3 C py 102 10.321154 4 C px
73 -9.151244 3 C px 15 -8.372650 1 C px
431 -6.722927 18 O s 315 6.684570 14 N s
402 6.651655 17 O s 160 6.150468 6 C px
center of mass
--------------
x = 0.05707978 y = -0.02564330 z = 0.03524270
moments of inertia (a.u.)
------------------
3800.349321639662 -133.251751867920 -668.298019407140
-133.251751867920 3568.121700289630 195.395654171033
-668.298019407140 195.395654171033 6617.996617948485
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.383998 -3.214635 -3.214635 6.045272
1 0 1 0 0.835408 -0.984948 -0.984948 2.805304
1 0 0 1 -0.218059 -1.280694 -1.280694 2.343329
2 2 0 0 -104.256574 -864.099720 -864.099720 1623.942866
2 1 1 0 0.139996 -37.209151 -37.209151 74.558298
2 1 0 1 -4.990621 -174.219613 -174.219613 343.448604
2 0 2 0 -102.506644 -938.773521 -938.773521 1775.040398
2 0 1 1 -0.086498 51.186296 51.186296 -102.459091
2 0 0 2 -75.097516 -137.018311 -137.018311 198.939105
Line search:
step= 1.00 grad=-2.3D-05 hess= 9.4D-06 energy= -960.261429 mode=downhill
new step= 1.24 predicted energy= -960.261430
--------
Step 29
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.21016289 1.37060494 -0.04741352
2 C 6.0000 -0.99124023 0.69731783 -0.19210547
3 C 6.0000 -1.13692761 -0.78877243 -0.35497182
4 C 6.0000 0.06083224 -1.46464003 0.19484316
5 C 6.0000 1.23461908 -0.82651902 0.39473473
6 C 6.0000 1.34868182 0.56682832 0.23359627
7 C 6.0000 0.32961016 2.84601530 -0.28966771
8 H 1.0000 1.26628841 3.05802476 -0.79859684
9 H 1.0000 0.35351816 3.39907821 0.64997327
10 H 1.0000 -0.51169020 3.21173081 -0.86878745
11 H 1.0000 2.09606050 -1.38418711 0.72893078
12 N 7.0000 -2.22220200 1.38011531 -0.33804660
13 N 7.0000 -0.03996034 -2.85542111 0.50257500
14 N 7.0000 2.64496726 1.10306647 0.46720262
15 O 8.0000 -3.16285481 0.74588034 -0.84291551
16 O 8.0000 -2.36086501 2.53586290 0.05822591
17 O 8.0000 0.96811729 -3.46880898 0.84349091
18 O 8.0000 -1.14841384 -3.37551228 0.42503396
19 O 8.0000 2.78123076 2.31042007 0.67032921
20 O 8.0000 3.60128973 0.32577835 0.48381779
21 O 8.0000 -1.28348553 -1.15581857 -1.73232096
22 H 1.0000 -2.15282404 -0.82031190 -1.97452365
23 H 1.0000 -2.02722237 -1.12485581 0.18105273
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7682076127
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0439934133 2.7991142060 2.3046157797
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.89958E-07
Largest S eigenvalue : 5.89460E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.90D-07 9.27D-07 1.02D-06 1.19D-06 2.95D-06 5.89D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 156277.2
Time prior to 1st pass: 156277.2
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684988
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2614264221 -2.23D+03 2.31D-05 2.19D-05156640.1
d= 0,ls=0.0,diis 2 -960.2614296586 -3.24D-06 2.84D-06 6.17D-07157000.9
d= 0,ls=0.0,diis 3 -960.2614295550 1.04D-07 1.95D-06 1.87D-06157361.7
Total DFT energy = -960.261429554997
One electron energy = -3859.846928844040
Coulomb energy = 1747.034673540843
Exchange-Corr. energy = -120.217381864508
Nuclear repulsion energy = 1272.768207612707
Numeric. integr. density = 125.999945444625
Total iterative time = 1084.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011708D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454897 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142411D+00
MO Center= -2.9D-01, -2.7D+00, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.375502 13 N s 423 0.253863 18 O s
394 0.247637 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141896D+00
MO Center= -2.2D+00, 1.1D+00, -2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.373297 12 N s 365 0.256104 16 O s
336 0.245393 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139195D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391218 14 N s 452 -0.263708 19 O s
481 -0.261069 20 O s 456 -0.151234 19 O s
Vector 21 Occ=2.000000D+00 E=-9.629950D-01
MO Center= -1.7D+00, -1.8D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.272876 16 O s 336 0.264772 15 O s
394 -0.197423 17 O s 369 -0.194857 16 O s
340 0.189396 15 O s 423 0.184860 18 O s
510 0.173338 21 O s
Vector 22 Occ=2.000000D+00 E=-9.607501D-01
MO Center= -8.3D-01, -1.7D+00, 2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.295273 17 O s 423 -0.295029 18 O s
398 0.211678 17 O s 427 -0.208470 18 O s
336 0.197925 15 O s 365 -0.196648 16 O s
279 0.171591 13 N px
Vector 23 Occ=2.000000D+00 E=-9.565485D-01
MO Center= 3.0D+00, 1.2D+00, 5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356024 19 O s 481 -0.355214 20 O s
456 0.255250 19 O s 485 -0.250572 20 O s
309 0.192976 14 N py
Vector 24 Occ=2.000000D+00 E=-9.422194D-01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.461150 21 O s 514 0.305739 21 O s
64 0.156606 3 C s 506 -0.156406 21 O s
Vector 25 Occ=2.000000D+00 E=-8.113279D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.239798 6 C s 6 -0.215407 1 C s
35 -0.193472 2 C s 122 -0.186231 5 C s
93 -0.177633 4 C s
Vector 26 Occ=2.000000D+00 E=-7.506985D-01
MO Center= -3.2D-01, -3.9D-01, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.263993 4 C s 35 -0.206720 2 C s
6 -0.169012 1 C s 122 0.166236 5 C s
Vector 27 Occ=2.000000D+00 E=-7.378221D-01
MO Center= 4.5D-01, 2.7D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.251142 6 C s 35 -0.182505 2 C s
93 -0.152197 4 C s 315 -0.150021 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696113D-01
MO Center= 1.4D-01, 1.6D+00, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295020 7 C s 6 0.220928 1 C s
Vector 29 Occ=2.000000D+00 E=-6.324911D-01
MO Center= 4.0D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207458 13 N s 307 -0.171590 14 N s
122 0.168875 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098469D-01
MO Center= -2.6D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318884 3 C s 122 0.264990 5 C s
Vector 31 Occ=2.000000D+00 E=-5.746736D-01
MO Center= 1.2D-01, 9.1D-01, -8.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279962 7 C s 6 -0.218863 1 C s
278 -0.150775 13 N s
Vector 32 Occ=2.000000D+00 E=-4.990966D-01
MO Center= -3.7D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.222359 12 N s 340 -0.201031 15 O s
336 -0.187229 15 O s 307 -0.185882 14 N s
369 -0.168000 16 O s 365 -0.164335 16 O s
35 -0.157819 2 C s 485 0.157725 20 O s
481 0.155044 20 O s 151 0.154024 6 C s
Vector 33 Occ=2.000000D+00 E=-4.902998D-01
MO Center= 1.7D-01, -1.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181138 13 N s 456 -0.168317 19 O s
93 0.163480 4 C s 307 0.162195 14 N s
452 -0.158094 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675227D-01
MO Center= 2.2D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.188072 17 O s 427 0.187554 18 O s
188 0.179342 7 C s 394 0.178985 17 O s
423 0.175805 18 O s 278 -0.172674 13 N s
280 0.168561 13 N py 424 -0.150134 18 O px
Vector 35 Occ=2.000000D+00 E=-4.524077D-01
MO Center= -4.5D-01, 1.6D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.173929 7 C s
Vector 36 Occ=2.000000D+00 E=-4.406591D-01
MO Center= 1.2D+00, 3.3D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.387855 7 C s 16 0.250187 1 C py
310 0.231677 14 N pz 14 0.161082 1 C s
101 0.159446 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348984D-01
MO Center= -9.1D-01, -8.2D-01, 1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.227254 13 N pz 252 -0.202797 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.279164D-01
MO Center= 5.3D-01, 7.1D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.199703 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247938D-01
MO Center= 4.1D-01, -2.2D-01, 2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.153264 14 N px
Vector 40 Occ=2.000000D+00 E=-4.224208D-01
MO Center= -2.9D-01, 4.1D-02, -1.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.263175 7 C s 340 -0.174231 15 O s
250 -0.169759 12 N px 16 -0.151563 1 C py
Vector 41 Occ=2.000000D+00 E=-4.135901D-01
MO Center= 2.1D-02, -5.7D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.173364 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.090443D-01
MO Center= -1.3D+00, -5.5D-01, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.177266 3 C s 251 -0.163679 12 N py
369 0.150238 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062226D-01
MO Center= 8.3D-01, -6.3D-01, 3.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.145839 14 N py 427 0.141931 18 O s
456 0.139426 19 O s
Vector 44 Occ=2.000000D+00 E=-3.838494D-01
MO Center= 6.5D-01, 5.2D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.142707 1 C s 182 0.142279 7 C py
124 0.133434 5 C py
Vector 45 Occ=2.000000D+00 E=-3.751340D-01
MO Center= -4.7D-01, 3.6D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147810 3 C py
Vector 46 Occ=2.000000D+00 E=-3.321052D-01
MO Center= 3.3D-01, 2.5D+00, -3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.241449 7 C pz 215 -0.211571 9 H s
179 -0.165617 7 C pz 187 -0.158637 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203171D-01
MO Center= -2.7D-02, 1.3D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.158621 21 O pz 123 0.151356 5 C px
181 0.150930 7 C px
Vector 48 Occ=2.000000D+00 E=-3.053997D-01
MO Center= 6.1D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.205645 1 C py 182 0.168294 7 C py
188 -0.165895 7 C s
Vector 49 Occ=2.000000D+00 E=-2.937412D-01
MO Center= 1.6D-01, 1.4D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.179566 7 C px 225 -0.171497 10 H s
Vector 50 Occ=2.000000D+00 E=-2.668919D-01
MO Center= -5.3D-01, -4.1D-01, -5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175229 21 O s 511 -0.166607 21 O px
Vector 51 Occ=2.000000D+00 E=-2.489788D-01
MO Center= 3.7D-01, -1.4D-02, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.185504 5 C pz 154 0.179675 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206211D-01
MO Center= -4.8D-01, 5.2D-01, 6.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.188370 16 O px 370 -0.174574 16 O px
337 -0.163074 15 O px 257 0.160943 12 N s
453 0.160124 19 O px
Vector 53 Occ=2.000000D+00 E=-2.117815D-01
MO Center= -1.1D+00, -9.3D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.206440 17 O py 400 0.186166 17 O py
339 -0.176149 15 O pz 368 0.175365 16 O pz
425 0.165480 18 O py 343 -0.164179 15 O pz
372 0.159504 16 O pz 429 0.152193 18 O py
Vector 54 Occ=2.000000D+00 E=-2.100516D-01
MO Center= -9.9D-01, -1.3D-01, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.217333 12 N s 188 0.205838 7 C s
368 -0.176785 16 O pz 372 -0.165344 16 O pz
339 0.163241 15 O pz 44 0.162895 2 C px
45 -0.160965 2 C py 343 0.151378 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078727D-01
MO Center= -4.6D-01, -2.3D+00, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.263199 17 O pz 401 0.239475 17 O pz
426 -0.234426 18 O pz 430 -0.212863 18 O pz
44 -0.194137 2 C px 393 0.177300 17 O pz
257 -0.169262 12 N s 422 -0.157145 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.068172D-01
MO Center= 2.2D+00, 7.1D-01, 4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.263631 20 O pz 315 0.262878 14 N s
488 0.241356 20 O pz 455 -0.202972 19 O pz
188 -0.195117 7 C s 459 -0.188561 19 O pz
480 0.177624 20 O pz 160 -0.170032 6 C px
Vector 57 Occ=2.000000D+00 E=-2.030322D-01
MO Center= 1.6D+00, 9.2D-01, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.208363 19 O pz 459 -0.190939 19 O pz
482 -0.174615 20 O px 188 -0.167197 7 C s
484 0.166814 20 O pz 486 -0.157078 20 O px
483 -0.152785 20 O py 488 0.152291 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.930603D-01
MO Center= -9.7D-01, -9.8D-01, -2.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.191719 18 O py 366 0.188319 16 O px
429 -0.181269 18 O py 370 0.178060 16 O px
Vector 59 Occ=2.000000D+00 E=-1.905166D-01
MO Center= -1.6D+00, 6.7D-01, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.230936 16 O px 370 0.225437 16 O px
338 0.223683 15 O py 342 0.203667 15 O py
512 0.161776 21 O py 362 0.156515 16 O px
334 0.153410 15 O py 516 0.151859 21 O py
Vector 60 Occ=2.000000D+00 E=-1.830785D-01
MO Center= -9.9D-02, -1.5D+00, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.198583 13 N px 396 -0.186594 17 O py
400 -0.186581 17 O py 429 0.178643 18 O py
425 0.175278 18 O py 132 0.164613 5 C py
431 0.164264 18 O s 395 -0.161321 17 O px
402 -0.154444 17 O s
Vector 61 Occ=2.000000D+00 E=-1.816611D-01
MO Center= 2.0D+00, 7.8D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.269807 19 O px 457 0.262795 19 O px
483 -0.239185 20 O py 487 -0.212476 20 O py
449 0.182952 19 O px 460 -0.172891 19 O s
317 0.166339 14 N py 479 -0.164216 20 O py
Vector 62 Occ=2.000000D+00 E=-1.744762D-01
MO Center= -3.4D-01, -1.4D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.177811 21 O py 38 -0.176629 2 C pz
512 -0.174870 21 O py 9 -0.170411 1 C pz
96 0.158646 4 C pz 188 -0.151167 7 C s
Vector 63 Occ=2.000000D+00 E=-1.097804D-01
MO Center= 1.8D-01, 7.3D-02, 7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219144 6 C pz 158 -0.214058 6 C pz
38 0.194976 2 C pz 42 0.187463 2 C pz
96 0.169380 4 C pz 100 0.163902 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.810545D-02
MO Center= -7.7D-01, 5.4D-02, 3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.218785 12 N pz 13 0.217763 1 C pz
252 -0.194256 12 N pz 9 0.190952 1 C pz
129 -0.170736 5 C pz 285 0.169660 13 N pz
227 -0.166114 10 H s 372 0.165973 16 O pz
343 0.160211 15 O pz 281 0.152546 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.129717D-02
MO Center= 1.3D+00, -8.7D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.856231 7 C s 16 -0.540210 1 C py
101 -0.341816 4 C s 74 -0.336479 3 C py
14 -0.289695 1 C s 314 0.281323 14 N pz
547 -0.274405 23 H s 310 0.246209 14 N pz
43 0.233445 2 C s 207 0.223784 8 H s
Vector 66 Occ=0.000000D+00 E= 8.357566D-02
MO Center= -7.4D-02, -6.6D-02, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.702066 3 C pz 227 0.686552 10 H s
537 0.675822 22 H s 44 0.567919 2 C px
104 -0.566436 4 C pz 189 0.386061 7 C px
257 0.383463 12 N s 547 -0.352067 23 H s
188 -0.300571 7 C s 15 -0.284631 1 C px
Vector 67 Occ=0.000000D+00 E= 9.800398D-02
MO Center= 1.2D-01, 3.1D+00, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.556814 7 C s 101 3.769045 4 C s
14 3.446577 1 C s 16 3.358959 1 C py
45 3.295061 2 C py 43 -3.021590 2 C s
74 2.836535 3 C py 44 2.615266 2 C px
227 1.879382 10 H s 217 1.856832 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119867D-01
MO Center= -1.5D+00, 1.3D-01, -3.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.896225 7 C s 101 5.956882 4 C s
14 5.695497 1 C s 72 4.822044 3 C s
16 4.126150 1 C py 547 -3.993260 23 H s
73 -3.673111 3 C px 102 -2.963245 4 C px
45 2.677024 2 C py 190 2.630006 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192688D-01
MO Center= -1.4D-01, 1.2D+00, 2.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.347769 7 C s 217 3.675844 9 H s
227 -3.092970 10 H s 237 2.699339 11 H s
191 -2.332125 7 C pz 101 2.112497 4 C s
75 -1.897989 3 C pz 131 -1.822977 5 C px
537 -1.778398 22 H s 14 1.704089 1 C s
Vector 70 Occ=0.000000D+00 E= 1.247746D-01
MO Center= 1.7D+00, 2.5D-01, 4.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.634427 11 H s 188 -4.364157 7 C s
131 3.919038 5 C px 132 -3.040405 5 C py
217 2.961469 9 H s 207 -2.885620 8 H s
103 2.399745 4 C py 286 2.347223 13 N s
547 2.118405 23 H s 45 1.863822 2 C py
Vector 71 Occ=0.000000D+00 E= 1.373292D-01
MO Center= -1.6D+00, 4.2D-01, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -4.097943 23 H s 227 -4.008527 10 H s
75 3.653492 3 C pz 188 2.816701 7 C s
16 -2.783262 1 C py 74 -2.466205 3 C py
537 2.397000 22 H s 217 2.380792 9 H s
104 -2.067898 4 C pz 46 -1.711456 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407649D-01
MO Center= 4.2D-01, 1.7D+00, -8.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.894282 10 H s 207 4.802009 8 H s
237 -4.133776 11 H s 547 3.775747 23 H s
189 -3.138889 7 C px 73 2.889732 3 C px
131 2.883927 5 C px 188 2.772179 7 C s
132 -2.289732 5 C py 16 -2.217666 1 C py
Vector 73 Occ=0.000000D+00 E= 1.455309D-01
MO Center= -3.9D-01, 6.9D-01, -6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.674754 9 H s 227 3.088648 10 H s
191 2.492750 7 C pz 188 2.003156 7 C s
17 -1.807929 1 C pz 207 1.754583 8 H s
75 -1.752920 3 C pz 44 -1.494690 2 C px
46 1.450625 2 C pz 537 -1.380559 22 H s
Vector 74 Occ=0.000000D+00 E= 1.518289D-01
MO Center= 1.5D-01, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.019742 7 C s 257 -7.410912 12 N s
44 -7.028111 2 C px 16 -6.018666 1 C py
315 -5.663004 14 N s 43 5.497694 2 C s
14 -4.617215 1 C s 190 -4.258413 7 C py
101 -4.232418 4 C s 45 -3.526794 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668801D-01
MO Center= 2.6D-01, -1.7D+00, 8.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.307154 13 N s 103 -9.210851 4 C py
45 -3.839254 2 C py 161 -3.749203 6 C py
237 -2.743997 11 H s 72 2.245597 3 C s
132 2.161019 5 C py 131 2.130941 5 C px
97 2.129312 4 C s 489 1.994730 20 O s
Vector 76 Occ=0.000000D+00 E= 1.782831D-01
MO Center= 9.8D-01, 1.7D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.557699 7 C s 16 9.425434 1 C py
101 8.751971 4 C s 14 8.199478 1 C s
44 5.769159 2 C px 72 5.348361 3 C s
315 -5.294289 14 N s 190 5.189720 7 C py
74 4.513761 3 C py 160 4.400384 6 C px
Vector 77 Occ=0.000000D+00 E= 1.820004D-01
MO Center= -2.5D-01, 2.6D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.865298 7 C s 160 10.998027 6 C px
16 -10.814823 1 C py 257 9.771044 12 N s
45 -8.925804 2 C py 14 -8.788131 1 C s
101 -8.485377 4 C s 44 8.334297 2 C px
15 -7.995502 1 C px 102 6.737545 4 C px
Vector 78 Occ=0.000000D+00 E= 1.863407D-01
MO Center= -2.5D-02, 9.0D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.417278 7 C s 16 -7.764647 1 C py
101 -6.928400 4 C s 44 -6.813594 2 C px
14 -6.682695 1 C s 45 -4.465464 2 C py
190 -4.064605 7 C py 17 3.697327 1 C pz
160 -3.611042 6 C px 315 3.386382 14 N s
Vector 79 Occ=0.000000D+00 E= 1.944167D-01
MO Center= 2.9D-01, 3.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.907045 7 C s 14 11.581991 1 C s
101 10.874983 4 C s 16 9.686161 1 C py
190 7.405113 7 C py 45 7.127874 2 C py
286 -6.816273 13 N s 72 6.446394 3 C s
46 6.445512 2 C pz 17 -6.362164 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.975587D-01
MO Center= 3.6D-02, 9.4D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.658285 4 C py 16 3.038492 1 C py
191 -2.958060 7 C pz 547 2.773952 23 H s
460 2.762822 19 O s 237 2.684576 11 H s
315 -2.648910 14 N s 373 2.363009 16 O s
207 -2.134982 8 H s 286 2.082563 13 N s
Vector 81 Occ=0.000000D+00 E= 2.093094D-01
MO Center= -8.2D-01, 9.0D-01, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.795794 3 C px 14 5.493622 1 C s
101 5.369339 4 C s 72 5.319824 3 C s
207 -4.722567 8 H s 547 -4.696766 23 H s
188 -4.547140 7 C s 46 -3.903161 2 C pz
130 3.693800 5 C s 190 3.550633 7 C py
Vector 82 Occ=0.000000D+00 E= 2.158121D-01
MO Center= -1.2D+00, 1.8D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -7.219630 23 H s 73 -7.082484 3 C px
189 -4.137668 7 C px 207 4.086109 8 H s
286 4.004261 13 N s 257 3.639900 12 N s
15 3.591303 1 C px 74 -2.779073 3 C py
160 -2.560199 6 C px 103 2.513802 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174706D-01
MO Center= -2.4D-02, 1.1D+00, 1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.436456 7 C s 74 10.636624 3 C py
101 10.137251 4 C s 16 9.606846 1 C py
14 8.848135 1 C s 44 6.764956 2 C px
43 -6.184856 2 C s 72 5.704234 3 C s
217 5.091821 9 H s 286 -4.555499 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206540D-01
MO Center= -4.0D-01, 4.4D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.641689 7 C s 102 8.803704 4 C px
14 -8.725000 1 C s 101 -8.676406 4 C s
160 7.999495 6 C px 257 7.719529 12 N s
45 -7.243405 2 C py 72 -7.123488 3 C s
315 -6.995771 14 N s 16 -6.738593 1 C py
Vector 85 Occ=0.000000D+00 E= 2.232772D-01
MO Center= 4.4D-01, 8.3D-01, -7.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.151686 12 N s 44 -9.104163 2 C px
188 7.710727 7 C s 315 6.492107 14 N s
344 5.669145 15 O s 160 -4.790754 6 C px
227 -4.650215 10 H s 489 -4.520456 20 O s
15 3.779382 1 C px 46 -3.676805 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.301938D-01
MO Center= 1.5D+00, -7.8D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.308832 11 H s 131 7.267781 5 C px
132 -5.305991 5 C py 103 5.211422 4 C py
73 4.867091 3 C px 133 4.853437 5 C pz
286 3.589879 13 N s 162 -2.921554 6 C pz
130 2.479518 5 C s 373 -2.271278 16 O s
Vector 87 Occ=0.000000D+00 E= 2.359794D-01
MO Center= 4.1D-01, 1.1D+00, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.404765 7 C s 16 12.547782 1 C py
101 12.503656 4 C s 14 12.454677 1 C s
74 9.387656 3 C py 190 8.304213 7 C py
72 8.283802 3 C s 227 -8.185488 10 H s
15 7.382877 1 C px 191 -7.032351 7 C pz
Vector 88 Occ=0.000000D+00 E= 2.403036D-01
MO Center= 6.3D-01, 1.6D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.179025 7 C s 237 -5.712058 11 H s
131 5.239543 5 C px 14 5.076194 1 C s
286 4.749320 13 N s 489 -4.180675 20 O s
373 4.134652 16 O s 45 4.133443 2 C py
315 3.589252 14 N s 101 3.436378 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443562D-01
MO Center= -4.7D-01, -7.7D-01, 3.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.180324 7 C s 257 -7.728022 12 N s
344 7.331386 15 O s 45 -5.329185 2 C py
44 -4.930576 2 C px 431 4.601865 18 O s
101 -4.522936 4 C s 14 -4.411442 1 C s
16 -4.167450 1 C py 258 4.127125 12 N px
Vector 90 Occ=0.000000D+00 E= 2.476047D-01
MO Center= -5.3D-01, -3.2D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.215482 7 C s 75 12.196536 3 C pz
16 -11.307487 1 C py 74 -8.792764 3 C py
101 -7.201843 4 C s 286 -6.653302 13 N s
46 -6.110317 2 C pz 547 -5.623198 23 H s
104 -5.467144 4 C pz 14 -5.408646 1 C s
Vector 91 Occ=0.000000D+00 E= 2.509094D-01
MO Center= 3.2D-01, -1.4D-01, -2.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.047796 7 C s 45 17.169185 2 C py
286 14.250292 13 N s 103 12.022990 4 C py
101 10.876195 4 C s 14 10.472999 1 C s
315 -10.176336 14 N s 257 -8.834721 12 N s
190 8.275115 7 C py 161 6.083631 6 C py
Vector 92 Occ=0.000000D+00 E= 2.578574D-01
MO Center= 1.2D-01, 9.9D-01, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.815726 8 H s 188 -7.799138 7 C s
16 7.556587 1 C py 189 6.286692 7 C px
257 6.148293 12 N s 46 5.550192 2 C pz
132 5.261789 5 C py 44 4.601150 2 C px
101 4.523008 4 C s 75 -4.277372 3 C pz
Vector 93 Occ=0.000000D+00 E= 2.611454D-01
MO Center= 2.4D-01, 1.1D+00, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.743004 7 C s 16 15.398730 1 C py
74 8.382366 3 C py 101 8.117265 4 C s
14 7.252769 1 C s 227 6.989605 10 H s
43 -6.817653 2 C s 161 -6.475963 6 C py
315 6.411039 14 N s 132 5.930104 5 C py
Vector 94 Occ=0.000000D+00 E= 2.683980D-01
MO Center= 9.0D-02, 2.5D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 -7.120967 16 O s 16 6.739132 1 C py
315 -6.474461 14 N s 259 6.460942 12 N py
74 6.005422 3 C py 286 -5.353585 13 N s
103 -5.172572 4 C py 344 4.482419 15 O s
45 -4.064115 2 C py 132 4.062690 5 C py
Vector 95 Occ=0.000000D+00 E= 2.743980D-01
MO Center= 4.2D-01, 9.2D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.923877 7 C s 315 -9.991022 14 N s
74 -7.240511 3 C py 160 6.252378 6 C px
16 -5.898295 1 C py 73 5.345870 3 C px
43 5.147170 2 C s 15 -4.848229 1 C px
101 -4.547871 4 C s 287 4.520974 13 N px
Vector 96 Occ=0.000000D+00 E= 2.793019D-01
MO Center= 3.5D-01, 7.3D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.172749 7 C s 45 -9.159582 2 C py
16 -8.747263 1 C py 44 -7.137357 2 C px
315 -6.979664 14 N s 14 -6.858956 1 C s
101 -6.538458 4 C s 460 6.211849 19 O s
43 5.928477 2 C s 190 -5.812691 7 C py
Vector 97 Occ=0.000000D+00 E= 2.802288D-01
MO Center= 3.5D-01, -3.4D-02, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.819634 7 C s 315 14.266976 14 N s
257 12.426040 12 N s 160 -11.668717 6 C px
287 8.239229 13 N px 489 -7.786803 20 O s
402 -7.602275 17 O s 131 7.083438 5 C px
102 -6.117961 4 C px 43 -6.098335 2 C s
Vector 98 Occ=0.000000D+00 E= 2.880574D-01
MO Center= 4.0D-01, 6.3D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -11.135968 6 C py 16 10.333589 1 C py
315 8.407806 14 N s 460 -7.578426 19 O s
317 7.509497 14 N py 74 6.203208 3 C py
43 -6.041710 2 C s 132 5.927988 5 C py
257 5.575936 12 N s 44 4.650285 2 C px
Vector 99 Occ=0.000000D+00 E= 2.930222D-01
MO Center= -1.7D-01, 3.9D-01, 2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.955200 7 C s 257 10.112236 12 N s
15 8.600919 1 C px 102 -7.682072 4 C px
160 -6.458263 6 C px 344 -6.338694 15 O s
14 6.191939 1 C s 131 5.355474 5 C px
16 5.302102 1 C py 101 5.026743 4 C s
Vector 100 Occ=0.000000D+00 E= 2.993625D-01
MO Center= 1.6D-01, 5.6D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.802791 7 C s 16 11.267322 1 C py
315 9.099226 14 N s 17 8.958797 1 C pz
14 7.959440 1 C s 101 7.540619 4 C s
162 -6.825418 6 C pz 74 6.156389 3 C py
44 5.968003 2 C px 43 -5.936933 2 C s
Vector 101 Occ=0.000000D+00 E= 3.001032D-01
MO Center= 1.8D-01, 6.6D-01, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.287299 7 C s 16 16.580718 1 C py
74 11.196428 3 C py 257 11.026202 12 N s
315 9.605645 14 N s 43 -9.417797 2 C s
44 8.996270 2 C px 161 -8.632614 6 C py
101 8.339027 4 C s 14 6.431721 1 C s
Vector 102 Occ=0.000000D+00 E= 3.025571D-01
MO Center= -4.6D-02, -3.0D-01, -5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.928276 7 C s 286 -17.758977 13 N s
103 -13.947214 4 C py 17 -10.033009 1 C pz
14 9.687881 1 C s 44 8.698078 2 C px
46 8.477590 2 C pz 132 7.888799 5 C py
257 7.856180 12 N s 16 7.475583 1 C py
Vector 103 Occ=0.000000D+00 E= 3.108462D-01
MO Center= 3.5D-01, 2.2D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.068846 7 C s 14 20.291314 1 C s
101 18.734940 4 C s 16 18.470431 1 C py
44 15.321141 2 C px 72 13.415601 3 C s
45 12.307276 2 C py 190 11.285391 7 C py
315 -10.082520 14 N s 160 8.952397 6 C px
Vector 104 Occ=0.000000D+00 E= 3.167094D-01
MO Center= 2.0D-01, -1.1D-01, 2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.177388 7 C s 286 -13.589928 13 N s
74 12.544354 3 C py 402 10.398091 17 O s
287 -9.927751 13 N px 14 8.881555 1 C s
15 8.812698 1 C px 103 -8.742184 4 C py
101 8.402413 4 C s 73 -8.263026 3 C px
Vector 105 Occ=0.000000D+00 E= 3.173971D-01
MO Center= 5.7D-02, 4.4D-01, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.970366 6 C px 315 -21.501222 14 N s
257 20.108823 12 N s 44 19.620778 2 C px
161 10.029758 6 C py 15 -8.440258 1 C px
131 -8.169472 5 C px 45 -8.161542 2 C py
286 7.845809 13 N s 460 7.753748 19 O s
Vector 106 Occ=0.000000D+00 E= 3.253941D-01
MO Center= -6.4D-01, -8.9D-02, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -5.963379 2 C px 257 -5.372838 12 N s
132 -4.827702 5 C py 103 4.679332 4 C py
162 4.483890 6 C pz 317 -4.234707 14 N py
75 -3.877718 3 C pz 15 3.827513 1 C px
373 3.721327 16 O s 161 3.579042 6 C py
Vector 107 Occ=0.000000D+00 E= 3.265145D-01
MO Center= 1.3D-01, 1.5D-01, 8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.450708 7 C s 45 19.151879 2 C py
103 17.809864 4 C py 286 13.138134 13 N s
101 12.594313 4 C s 161 11.740625 6 C py
257 -11.673859 12 N s 14 10.763011 1 C s
17 -10.461522 1 C pz 16 9.521009 1 C py
Vector 108 Occ=0.000000D+00 E= 3.320794D-01
MO Center= -1.8D-01, -2.3D-01, 7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.363185 7 C s 257 11.953082 12 N s
44 8.131023 2 C px 160 8.007318 6 C px
45 -7.459231 2 C py 16 -6.919382 1 C py
315 -6.047423 14 N s 15 -5.879089 1 C px
287 -5.826768 13 N px 132 -5.466629 5 C py
Vector 109 Occ=0.000000D+00 E= 3.401955D-01
MO Center= -5.1D-02, -8.6D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.255356 7 C s 16 15.651502 1 C py
101 13.429699 4 C s 14 11.445655 1 C s
103 11.262116 4 C py 257 -10.340289 12 N s
45 9.894344 2 C py 315 -9.207228 14 N s
72 9.132777 3 C s 286 8.964185 13 N s
Vector 110 Occ=0.000000D+00 E= 3.418173D-01
MO Center= -2.2D-02, -1.1D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -6.483012 12 N s 315 -4.966909 14 N s
44 -3.924727 2 C px 46 -3.366615 2 C pz
287 3.076424 13 N px 17 3.035275 1 C pz
102 -2.821175 4 C px 43 2.814928 2 C s
161 2.427285 6 C py 16 -2.346982 1 C py
Vector 111 Occ=0.000000D+00 E= 3.465590D-01
MO Center= 8.7D-02, 1.6D-01, 3.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.458237 7 C s 16 -14.259404 1 C py
286 -12.549128 13 N s 44 -11.014083 2 C px
257 -10.160300 12 N s 101 -8.522582 4 C s
43 8.233438 2 C s 45 -7.324647 2 C py
14 -7.245682 1 C s 103 -7.192804 4 C py
Vector 112 Occ=0.000000D+00 E= 3.517528D-01
MO Center= -8.6D-03, -2.7D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.961455 1 C px 188 -11.760485 7 C s
44 -11.641307 2 C px 45 10.777542 2 C py
160 -10.236757 6 C px 257 -7.181717 12 N s
103 5.689715 4 C py 227 -5.316850 10 H s
46 -5.005052 2 C pz 190 4.870815 7 C py
Vector 113 Occ=0.000000D+00 E= 3.583649D-01
MO Center= 1.3D-01, 4.6D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.042029 7 C s 45 8.889134 2 C py
101 8.351812 4 C s 16 7.853328 1 C py
286 7.525920 13 N s 14 7.349788 1 C s
103 6.531328 4 C py 44 5.574065 2 C px
190 4.807901 7 C py 72 4.692265 3 C s
Vector 114 Occ=0.000000D+00 E= 3.671240D-01
MO Center= 3.2D-02, 5.9D-02, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.218760 3 C px 162 5.204699 6 C pz
286 -4.559240 13 N s 16 4.439219 1 C py
287 4.073459 13 N px 17 -3.888694 1 C pz
102 -3.802449 4 C px 74 -3.687694 3 C py
431 3.475353 18 O s 132 3.385992 5 C py
Vector 115 Occ=0.000000D+00 E= 3.677087D-01
MO Center= 2.4D-01, 9.0D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.916184 7 C s 16 14.510393 1 C py
101 10.376471 4 C s 14 8.863983 1 C s
15 8.845261 1 C px 74 7.598342 3 C py
72 7.059501 3 C s 43 -6.835065 2 C s
160 -5.294193 6 C px 102 -5.259135 4 C px
Vector 116 Occ=0.000000D+00 E= 3.752776D-01
MO Center= -5.2D-01, -2.3D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.741261 7 C s 101 -10.409894 4 C s
16 -9.363276 1 C py 257 9.008726 12 N s
14 -8.642816 1 C s 286 8.456655 13 N s
72 -7.760267 3 C s 15 -6.406971 1 C px
44 6.263989 2 C px 45 -5.470471 2 C py
Vector 117 Occ=0.000000D+00 E= 3.782175D-01
MO Center= -2.0D-01, -4.5D-02, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.593893 7 C s 16 7.970148 1 C py
101 6.125974 4 C s 74 5.596149 3 C py
75 -5.054765 3 C pz 72 4.650748 3 C s
315 4.534216 14 N s 14 4.409795 1 C s
104 3.734002 4 C pz 44 3.630140 2 C px
Vector 118 Occ=0.000000D+00 E= 3.799020D-01
MO Center= 8.2D-01, -1.3D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.963120 7 C s 14 -18.051405 1 C s
101 -17.672076 4 C s 16 -17.356119 1 C py
45 -12.549723 2 C py 72 -11.127231 3 C s
190 -9.666977 7 C py 315 8.406395 14 N s
74 -7.095056 3 C py 17 6.876290 1 C pz
Vector 119 Occ=0.000000D+00 E= 3.858656D-01
MO Center= -1.5D-01, 1.4D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.449253 7 C s 16 -10.251319 1 C py
74 -9.598017 3 C py 101 -8.109273 4 C s
132 7.736725 5 C py 46 -7.525158 2 C pz
315 -7.385467 14 N s 75 6.187672 3 C pz
287 5.941546 13 N px 14 -5.510956 1 C s
Vector 120 Occ=0.000000D+00 E= 3.958797D-01
MO Center= -2.5D-01, -1.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.028191 4 C py 188 11.712092 7 C s
132 -11.235048 5 C py 161 10.399666 6 C py
160 9.995353 6 C px 16 -9.220801 1 C py
74 -8.822073 3 C py 15 -8.190143 1 C px
14 -8.087763 1 C s 257 8.028665 12 N s
Vector 121 Occ=0.000000D+00 E= 4.010159D-01
MO Center= -3.0D-01, -4.2D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.796924 1 C px 188 -11.127235 7 C s
16 9.638031 1 C py 160 -8.698479 6 C px
72 6.856179 3 C s 257 6.663555 12 N s
101 6.066859 4 C s 102 -6.037424 4 C px
44 -5.508511 2 C px 14 5.088749 1 C s
Vector 122 Occ=0.000000D+00 E= 4.094828D-01
MO Center= 5.2D-01, 2.3D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.257044 14 N s 45 9.107839 2 C py
259 -8.299678 12 N py 161 7.504521 6 C py
160 6.458226 6 C px 188 -5.926546 7 C s
74 -5.849921 3 C py 373 5.765215 16 O s
131 -5.416898 5 C px 75 5.063138 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.132252D-01
MO Center= -7.1D-01, -2.7D-02, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.361249 7 C s 46 -6.897657 2 C pz
72 6.242298 3 C s 75 6.006572 3 C pz
287 5.931902 13 N px 101 5.456589 4 C s
102 -5.370433 4 C px 317 5.081657 14 N py
14 4.937962 1 C s 260 4.817832 12 N pz
Vector 124 Occ=0.000000D+00 E= 4.145862D-01
MO Center= 6.9D-01, -5.0D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.014031 7 C s 45 -14.955998 2 C py
103 -11.637447 4 C py 14 -11.441301 1 C s
132 10.831151 5 C py 101 -9.363467 4 C s
161 -8.314360 6 C py 317 7.796547 14 N py
259 6.584609 12 N py 190 -5.499208 7 C py
Vector 125 Occ=0.000000D+00 E= 4.179978D-01
MO Center= 2.8D-01, 2.7D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.437968 7 C s 15 12.947990 1 C px
257 11.075822 12 N s 16 7.735301 1 C py
160 -7.659166 6 C px 43 -6.640645 2 C s
131 5.244273 5 C px 316 4.924103 14 N px
258 4.827657 12 N px 14 4.420476 1 C s
Vector 126 Occ=0.000000D+00 E= 4.228097D-01
MO Center= 1.6D-01, 3.1D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.253543 1 C py 287 -10.054583 13 N px
188 9.661018 7 C s 102 8.886151 4 C px
131 -7.158340 5 C px 14 -7.088294 1 C s
431 -6.773197 18 O s 72 -5.774445 3 C s
402 5.603734 17 O s 74 -5.050688 3 C py
Vector 127 Occ=0.000000D+00 E= 4.281119D-01
MO Center= -5.4D-01, 3.3D-01, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.424126 7 C s 257 8.700138 12 N s
72 -7.696950 3 C s 286 7.398627 13 N s
101 -7.294144 4 C s 259 -7.116780 12 N py
160 -6.723553 6 C px 104 6.078670 4 C pz
14 -6.015799 1 C s 15 5.491877 1 C px
Vector 128 Occ=0.000000D+00 E= 4.317207D-01
MO Center= -5.5D-01, -2.4D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.621565 13 N px 188 7.677905 7 C s
45 -5.890296 2 C py 431 -5.441228 18 O s
73 -5.348555 3 C px 102 4.879038 4 C px
315 -4.868542 14 N s 15 4.819464 1 C px
74 4.163168 3 C py 402 3.909795 17 O s
Vector 129 Occ=0.000000D+00 E= 4.336330D-01
MO Center= -2.3D-01, -1.2D+00, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.580175 7 C s 104 -6.542050 4 C pz
289 5.792218 13 N pz 132 5.054758 5 C py
46 4.573062 2 C pz 16 4.436674 1 C py
15 -4.138282 1 C px 103 -4.036239 4 C py
288 3.424366 13 N py 286 3.389468 13 N s
Vector 130 Occ=0.000000D+00 E= 4.407509D-01
MO Center= 4.8D-01, 2.2D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.404067 7 C s 16 24.287123 1 C py
101 15.583397 4 C s 43 -12.176978 2 C s
14 11.348800 1 C s 74 10.805082 3 C py
162 8.328875 6 C pz 44 8.123787 2 C px
17 -7.263262 1 C pz 45 7.205554 2 C py
Vector 131 Occ=0.000000D+00 E= 4.474274D-01
MO Center= 3.1D-01, -2.5D-02, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -10.642926 1 C py 161 9.997140 6 C py
160 9.851257 6 C px 102 8.979857 4 C px
287 -8.699156 13 N px 44 8.643675 2 C px
131 -7.298217 5 C px 132 -5.946647 5 C py
317 -5.272401 14 N py 315 -5.018803 14 N s
Vector 132 Occ=0.000000D+00 E= 4.475919D-01
MO Center= 3.7D-01, 4.3D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -19.517670 1 C py 131 11.432396 5 C px
101 -9.163282 4 C s 44 -9.128755 2 C px
73 7.767393 3 C px 188 7.486954 7 C s
257 -7.420588 12 N s 17 6.626687 1 C pz
160 -6.592098 6 C px 43 5.818048 2 C s
Vector 133 Occ=0.000000D+00 E= 4.521786D-01
MO Center= -5.8D-01, -1.5D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.809487 7 C s 16 14.998966 1 C py
74 9.419652 3 C py 101 9.200248 4 C s
72 7.414561 3 C s 286 -7.290388 13 N s
14 6.444013 1 C s 160 5.490020 6 C px
104 -5.431230 4 C pz 43 -4.373062 2 C s
Vector 134 Occ=0.000000D+00 E= 4.532193D-01
MO Center= -3.3D-01, 1.4D+00, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.061173 7 C s 44 -9.946010 2 C px
14 -8.999240 1 C s 259 8.200782 12 N py
344 8.162256 15 O s 101 -7.982390 4 C s
317 -7.949790 14 N py 15 7.912385 1 C px
132 -7.750760 5 C py 258 7.474857 12 N px
Vector 135 Occ=0.000000D+00 E= 4.558707D-01
MO Center= 7.9D-01, 5.0D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.666454 7 C s 14 -12.356537 1 C s
16 -12.275451 1 C py 15 -12.207046 1 C px
45 -11.582271 2 C py 101 -11.560049 4 C s
160 10.660720 6 C px 316 -8.914066 14 N px
317 7.774675 14 N py 17 7.714807 1 C pz
Vector 136 Occ=0.000000D+00 E= 4.586314D-01
MO Center= -2.2D-01, -6.4D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.531368 2 C px 160 -6.732333 6 C px
15 6.638923 1 C px 45 5.806713 2 C py
16 -4.488298 1 C py 73 4.479305 3 C px
72 -4.368824 3 C s 46 -4.314175 2 C pz
316 4.241759 14 N px 288 4.205543 13 N py
Vector 137 Occ=0.000000D+00 E= 4.705851D-01
MO Center= -2.5D-01, 8.1D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -13.981913 2 C py 46 11.781656 2 C pz
74 11.368629 3 C py 103 -11.198359 4 C py
16 10.313883 1 C py 17 -10.152072 1 C pz
161 -9.060584 6 C py 132 8.206277 5 C py
257 8.114527 12 N s 191 7.662769 7 C pz
Vector 138 Occ=0.000000D+00 E= 4.713201D-01
MO Center= 7.2D-02, 1.4D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.687707 7 C s 16 -12.701722 1 C py
101 -11.022623 4 C s 45 -10.485148 2 C py
14 -8.776747 1 C s 72 -5.694623 3 C s
131 5.512168 5 C px 259 5.342069 12 N py
190 -5.052560 7 C py 97 4.993677 4 C s
Vector 139 Occ=0.000000D+00 E= 4.768573D-01
MO Center= 5.4D-02, -4.4D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.597463 7 C s 16 11.012552 1 C py
14 7.762919 1 C s 101 7.371580 4 C s
316 6.993340 14 N px 44 6.932570 2 C px
257 6.735055 12 N s 74 6.658965 3 C py
132 6.419531 5 C py 43 -6.160454 2 C s
Vector 140 Occ=0.000000D+00 E= 4.801896D-01
MO Center= 3.5D-01, -6.6D-01, -9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.998858 4 C py 132 -16.497955 5 C py
161 14.356142 6 C py 74 -11.636710 3 C py
317 -10.677606 14 N py 45 8.556503 2 C py
288 -7.350961 13 N py 259 -6.308872 12 N py
489 -5.713746 20 O s 131 -5.254685 5 C px
Vector 141 Occ=0.000000D+00 E= 4.884616D-01
MO Center= -3.8D-01, 1.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -9.681243 1 C px 317 8.408508 14 N py
45 8.400620 2 C py 259 -8.250965 12 N py
257 -7.812102 12 N s 161 -7.396893 6 C py
373 5.880215 16 O s 102 5.297369 4 C px
39 -4.890367 2 C s 287 -4.836593 13 N px
Vector 142 Occ=0.000000D+00 E= 4.923217D-01
MO Center= 2.1D-01, -1.1D+00, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.457468 4 C py 288 -10.015479 13 N py
74 -8.036119 3 C py 132 -7.221493 5 C py
431 -7.174607 18 O s 44 -6.887594 2 C px
97 6.432177 4 C s 317 -6.361984 14 N py
257 5.691896 12 N s 161 5.577901 6 C py
Vector 143 Occ=0.000000D+00 E= 4.985481D-01
MO Center= -9.4D-01, 1.0D+00, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.399927 1 C px 188 -11.202215 7 C s
160 -8.775486 6 C px 402 -7.092350 17 O s
191 -6.215116 7 C pz 259 6.137098 12 N py
287 6.104708 13 N px 44 -6.012523 2 C px
10 5.971232 1 C s 102 -5.929087 4 C px
Vector 144 Occ=0.000000D+00 E= 5.023692D-01
MO Center= 1.2D-02, -9.5D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -13.024023 2 C px 287 12.388425 13 N px
74 -10.879830 3 C py 102 -10.290711 4 C px
73 9.132326 3 C px 15 8.331684 1 C px
431 6.741638 18 O s 315 -6.728006 14 N s
402 -6.637458 17 O s 160 -6.131301 6 C px
center of mass
--------------
x = 0.05706783 y = -0.02569472 z = 0.03490417
moments of inertia (a.u.)
------------------
3799.469463138718 -133.304368484035 -668.161649601804
-133.304368484035 3568.365013405331 195.627205711934
-668.161649601804 195.627205711934 6617.728096992391
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.383852 -3.213923 -3.213923 6.043993
1 0 1 0 0.835085 -0.982015 -0.982015 2.799114
1 0 0 1 -0.216426 -1.260521 -1.260521 2.304616
2 2 0 0 -104.258965 -864.206130 -864.206130 1624.153295
2 1 1 0 0.141416 -37.224657 -37.224657 74.590729
2 1 0 1 -4.986592 -174.184400 -174.184400 343.382209
2 0 2 0 -102.501289 -938.601532 -938.601532 1774.701774
2 0 1 1 -0.080091 51.240054 51.240054 -102.560200
2 0 0 2 -75.094790 -136.968271 -136.968271 198.841753
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397150 2.590068 -0.089599 0.000085 -0.000140 -0.000356
2 C -1.873172 1.317740 -0.363027 0.000040 0.000072 0.000113
3 C -2.148482 -1.490564 -0.670799 -0.000156 -0.000142 -0.000439
4 C 0.114956 -2.767768 0.368200 -0.000020 0.000048 0.000330
5 C 2.333092 -1.561894 0.745940 0.000071 0.000055 -0.000147
6 C 2.548639 1.071150 0.441433 -0.000112 0.000131 0.000480
7 C 0.622873 5.378189 -0.547393 -0.000125 -0.000017 0.000173
8 H 2.392938 5.778829 -1.509129 -0.000050 0.000028 -0.000061
9 H 0.668052 6.423326 1.228271 0.000087 -0.000024 0.000024
10 H -0.966954 6.069291 -1.641770 -0.000003 0.000016 -0.000025
11 H 3.960980 -2.615734 1.377479 0.000023 -0.000025 -0.000093
12 N -4.199353 2.608040 -0.638815 -0.000022 0.000120 -0.000048
13 N -0.075514 -5.395963 0.949729 -0.000125 -0.000050 -0.000081
14 N 4.998263 2.084493 0.882885 0.000022 0.000175 -0.000101
15 O -5.976929 1.409509 -1.592879 0.000030 0.000005 0.000010
16 O -4.461388 4.792086 0.110031 0.000050 -0.000151 0.000002
17 O 1.829476 -6.555098 1.593967 0.000156 -0.000017 -0.000059
18 O -2.170187 -6.378793 0.803198 -0.000069 0.000113 0.000064
19 O 5.255764 4.366061 1.266739 -0.000111 -0.000105 -0.000085
20 O 6.805451 0.615632 0.914283 0.000098 -0.000158 0.000103
21 O -2.425436 -2.184180 -3.273612 0.000218 -0.000003 0.000075
22 H -4.068248 -1.550165 -3.731309 -0.000131 0.000000 0.000047
23 H -3.830895 -2.125669 0.342140 0.000043 0.000070 0.000074
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1103.34 |
----------------------------------------
| WALL | 0.29 | 1103.61 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -960.26142955 -1.4D-05 0.00018 0.00005 0.00599 0.02302 159908.2
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38478 -0.00007
2 Stretch 1 6 1.42171 -0.00002
3 Stretch 1 7 1.49993 -0.00002
4 Stretch 2 3 1.50207 -0.00002
5 Stretch 2 12 1.41520 -0.00006
6 Stretch 3 4 1.48112 0.00000
7 Stretch 3 21 1.43293 -0.00012
8 Stretch 3 23 1.09220 -0.00002
9 Stretch 4 5 1.35090 0.00002
10 Stretch 4 13 1.42798 -0.00006
11 Stretch 5 6 1.40726 -0.00004
12 Stretch 5 11 1.07924 0.00000
13 Stretch 6 14 1.42214 -0.00004
14 Stretch 7 8 1.08689 -0.00001
15 Stretch 7 9 1.09058 0.00001
16 Stretch 7 10 1.08486 0.00002
17 Stretch 12 15 1.24176 -0.00003
18 Stretch 12 16 1.22964 -0.00015
19 Stretch 13 17 1.22829 0.00012
20 Stretch 13 18 1.22686 0.00001
21 Stretch 14 19 1.23188 -0.00013
22 Stretch 14 20 1.23248 0.00018
23 Stretch 21 22 0.96280 0.00011
24 Bend 1 2 3 125.20533 0.00002
25 Bend 1 2 12 122.06127 -0.00003
26 Bend 1 6 5 121.16431 -0.00001
27 Bend 1 6 14 123.31445 0.00002
28 Bend 1 7 8 109.64117 0.00002
29 Bend 1 7 9 111.18770 -0.00002
30 Bend 1 7 10 110.85841 0.00001
31 Bend 2 1 6 116.13812 0.00004
32 Bend 2 1 7 122.03723 -0.00007
33 Bend 2 3 4 109.43769 -0.00004
34 Bend 2 3 21 111.56568 0.00004
35 Bend 2 3 23 109.28616 -0.00001
36 Bend 2 12 15 117.02637 0.00001
37 Bend 2 12 16 121.22071 -0.00003
38 Bend 3 2 12 112.44503 0.00000
39 Bend 3 4 5 122.82239 0.00001
40 Bend 3 4 13 117.86249 -0.00006
41 Bend 3 21 22 104.17552 -0.00006
42 Bend 4 3 21 108.82266 0.00000
43 Bend 4 3 23 109.66933 0.00000
44 Bend 4 5 6 121.41137 -0.00002
45 Bend 4 5 11 119.68821 0.00001
46 Bend 4 13 17 119.22622 -0.00002
47 Bend 4 13 18 117.58280 -0.00006
48 Bend 5 4 13 119.30800 0.00006
49 Bend 5 6 14 115.36648 -0.00001
50 Bend 6 1 7 121.61906 0.00004
51 Bend 6 5 11 118.84056 0.00002
52 Bend 6 14 19 119.83262 -0.00007
53 Bend 6 14 20 118.14327 0.00001
54 Bend 8 7 9 106.59614 -0.00001
55 Bend 8 7 10 110.64670 -0.00003
56 Bend 9 7 10 107.81719 0.00002
57 Bend 15 12 16 121.71299 0.00002
58 Bend 17 13 18 123.18565 0.00008
59 Bend 19 14 20 122.00958 0.00006
60 Bend 21 3 23 108.03192 0.00002
61 Torsion 1 2 3 4 22.78971 0.00001
62 Torsion 1 2 3 21 -97.69917 0.00002
63 Torsion 1 2 3 23 142.89851 -0.00002
64 Torsion 1 2 12 15 159.43086 0.00000
65 Torsion 1 2 12 16 -22.82942 -0.00002
66 Torsion 1 6 5 4 4.80652 -0.00005
67 Torsion 1 6 5 11 -172.37017 -0.00004
68 Torsion 1 6 14 19 13.06700 -0.00001
69 Torsion 1 6 14 20 -168.29147 -0.00004
70 Torsion 2 1 6 5 -1.96837 0.00002
71 Torsion 2 1 6 14 -177.23461 -0.00001
72 Torsion 2 1 7 8 -140.41362 0.00001
73 Torsion 2 1 7 9 101.96686 0.00001
74 Torsion 2 1 7 10 -17.95893 -0.00001
75 Torsion 2 3 4 5 -19.27414 -0.00002
76 Torsion 2 3 4 13 161.70472 0.00000
77 Torsion 2 3 21 22 -69.21809 -0.00004
78 Torsion 3 2 1 6 -13.17761 -0.00001
79 Torsion 3 2 1 7 161.68909 0.00003
80 Torsion 3 2 12 15 -14.70063 0.00000
81 Torsion 3 2 12 16 163.03909 -0.00002
82 Torsion 3 4 5 6 7.37431 0.00005
83 Torsion 3 4 5 11 -175.47253 0.00004
84 Torsion 3 4 13 17 173.40678 -0.00006
85 Torsion 3 4 13 18 -7.40598 -0.00007
86 Torsion 4 3 2 12 -163.29788 0.00000
87 Torsion 4 3 21 22 169.93328 -0.00001
88 Torsion 4 5 6 14 -179.57071 -0.00001
89 Torsion 5 4 3 21 102.87315 -0.00001
90 Torsion 5 4 3 23 -139.14812 0.00001
91 Torsion 5 4 13 17 -5.64989 -0.00003
92 Torsion 5 4 13 18 173.53736 -0.00004
93 Torsion 5 6 1 7 -176.85833 -0.00001
94 Torsion 5 6 14 19 -162.45071 -0.00004
95 Torsion 5 6 14 20 16.19083 -0.00008
96 Torsion 6 1 2 12 173.46377 -0.00001
97 Torsion 6 1 7 8 34.17388 0.00005
98 Torsion 6 1 7 9 -83.44564 0.00005
99 Torsion 6 1 7 10 156.62857 0.00003
100 Torsion 6 5 4 13 -173.61810 0.00002
101 Torsion 7 1 2 12 -11.66953 0.00003
102 Torsion 7 1 6 14 7.87542 -0.00005
103 Torsion 11 5 4 13 3.53506 0.00001
104 Torsion 11 5 6 14 3.25260 0.00000
105 Torsion 12 2 3 21 76.21325 0.00001
106 Torsion 12 2 3 23 -43.18908 -0.00002
107 Torsion 13 4 3 21 -76.14799 0.00002
108 Torsion 13 4 3 23 41.83074 0.00004
109 Torsion 22 21 3 23 50.92462 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.89855E-07
Largest S eigenvalue : 5.90065E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.90D-07 9.27D-07 1.02D-06 1.19D-06 2.95D-06 5.90D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 158509.8
Time prior to 1st pass: 158509.8
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684988
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2614082749 -2.23D+03 4.59D-05 1.58D-04158854.0
d= 0,ls=0.0,diis 2 -960.2614320091 -2.37D-05 6.46D-06 2.81D-06159215.1
d= 0,ls=0.0,diis 3 -960.2614317748 2.34D-07 3.84D-06 7.73D-06159577.0
Total DFT energy = -960.261431774803
One electron energy = -3859.782961053003
Coulomb energy = 1747.001128500836
Exchange-Corr. energy = -120.217516438647
Nuclear repulsion energy = 1272.737917216011
Numeric. integr. density = 125.999946320724
Total iterative time = 1067.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011713D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454897 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142435D+00
MO Center= -2.0D-01, -2.9D+00, 5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.382795 13 N s 423 -0.258655 18 O s
394 -0.252762 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141783D+00
MO Center= -2.3D+00, 1.3D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.380749 12 N s 365 -0.261034 16 O s
336 -0.250218 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139239D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391192 14 N s 452 -0.263505 19 O s
481 -0.261261 20 O s 456 -0.151095 19 O s
Vector 21 Occ=2.000000D+00 E=-9.629433D-01
MO Center= -1.6D+00, -2.6D-01, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.269096 16 O s 336 -0.260779 15 O s
394 0.202582 17 O s 369 0.192181 16 O s
423 -0.190130 18 O s 340 -0.186625 15 O s
510 -0.173558 21 O s
Vector 22 Occ=2.000000D+00 E=-9.607170D-01
MO Center= -8.7D-01, -1.7D+00, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.291839 18 O s 394 -0.291578 17 O s
398 -0.209035 17 O s 427 0.206074 18 O s
336 -0.202438 15 O s 365 0.201443 16 O s
279 -0.169615 13 N px
Vector 23 Occ=2.000000D+00 E=-9.565761D-01
MO Center= 3.0D+00, 1.2D+00, 5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356194 19 O s 481 -0.355080 20 O s
456 0.255218 19 O s 485 -0.250333 20 O s
309 0.192879 14 N py
Vector 24 Occ=2.000000D+00 E=-9.422295D-01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.460726 21 O s 514 0.305454 21 O s
64 0.156359 3 C s 506 -0.156264 21 O s
Vector 25 Occ=2.000000D+00 E=-8.113608D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.239874 6 C s 6 0.215407 1 C s
35 0.193388 2 C s 122 0.186290 5 C s
93 0.177635 4 C s
Vector 26 Occ=2.000000D+00 E=-7.507342D-01
MO Center= -3.2D-01, -3.9D-01, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.264045 4 C s 35 0.206626 2 C s
6 0.169096 1 C s 122 -0.166247 5 C s
Vector 27 Occ=2.000000D+00 E=-7.378461D-01
MO Center= 4.5D-01, 2.7D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251094 6 C s 35 0.182692 2 C s
93 0.152113 4 C s 315 0.150098 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696305D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295049 7 C s 6 0.220896 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325109D-01
MO Center= 4.0D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207459 13 N s 307 0.171623 14 N s
122 -0.168846 5 C s
Vector 30 Occ=2.000000D+00 E=-6.098774D-01
MO Center= -2.6D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.318936 3 C s 122 0.264972 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747020D-01
MO Center= 1.2D-01, 9.1D-01, -8.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279973 7 C s 6 0.218867 1 C s
278 0.150775 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991054D-01
MO Center= -3.7D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.222271 12 N s 340 -0.200855 15 O s
336 -0.187070 15 O s 307 -0.186096 14 N s
369 -0.167840 16 O s 365 -0.164194 16 O s
485 0.157948 20 O s 35 -0.157852 2 C s
481 0.155212 20 O s 151 0.154116 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903050D-01
MO Center= 1.7D-01, -1.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181174 13 N s 456 -0.168183 19 O s
93 0.163495 4 C s 307 0.162024 14 N s
452 -0.157985 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675184D-01
MO Center= 2.2D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.188177 17 O s 427 -0.187445 18 O s
188 -0.179038 7 C s 394 -0.179030 17 O s
423 -0.175749 18 O s 278 0.172656 13 N s
280 -0.168518 13 N py 424 0.150010 18 O px
Vector 35 Occ=2.000000D+00 E=-4.524169D-01
MO Center= -4.4D-01, 1.6D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.172149 7 C s
Vector 36 Occ=2.000000D+00 E=-4.407203D-01
MO Center= 1.2D+00, 3.3D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.390095 7 C s 16 -0.251460 1 C py
310 -0.231436 14 N pz 14 -0.162100 1 C s
101 -0.160125 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348828D-01
MO Center= -9.0D-01, -8.2D-01, 1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.227337 13 N pz 252 0.202671 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.278973D-01
MO Center= 5.3D-01, 7.1D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.199381 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247919D-01
MO Center= 4.1D-01, -2.2D-01, 2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.153231 14 N px
Vector 40 Occ=2.000000D+00 E=-4.224033D-01
MO Center= -2.9D-01, 3.8D-02, -1.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.263886 7 C s 340 -0.173869 15 O s
250 -0.169825 12 N px 16 -0.151799 1 C py
Vector 41 Occ=2.000000D+00 E=-4.136299D-01
MO Center= 2.0D-02, -5.7D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.173680 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.090336D-01
MO Center= -1.3D+00, -5.4D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.177265 3 C s 251 -0.163986 12 N py
369 0.150626 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062254D-01
MO Center= 8.3D-01, -6.3D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.145986 14 N py 427 -0.142128 18 O s
456 -0.139438 19 O s
Vector 44 Occ=2.000000D+00 E=-3.838797D-01
MO Center= 6.5D-01, 5.2D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.142689 1 C s 182 -0.142266 7 C py
124 -0.133457 5 C py
Vector 45 Occ=2.000000D+00 E=-3.751260D-01
MO Center= -4.7D-01, 3.8D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.147781 3 C py
Vector 46 Occ=2.000000D+00 E=-3.321466D-01
MO Center= 3.3D-01, 2.5D+00, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241303 7 C pz 215 0.211599 9 H s
179 0.165516 7 C pz 187 0.158605 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203488D-01
MO Center= -2.6D-02, 1.3D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.158601 21 O pz 123 0.151361 5 C px
181 0.151076 7 C px
Vector 48 Occ=2.000000D+00 E=-3.054485D-01
MO Center= 6.1D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.205521 1 C py 182 0.168064 7 C py
188 -0.166624 7 C s
Vector 49 Occ=2.000000D+00 E=-2.937439D-01
MO Center= 1.6D-01, 1.4D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.179545 7 C px 225 -0.171218 10 H s
Vector 50 Occ=2.000000D+00 E=-2.669185D-01
MO Center= -5.3D-01, -4.1D-01, -5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175185 21 O s 511 -0.166443 21 O px
Vector 51 Occ=2.000000D+00 E=-2.489999D-01
MO Center= 3.7D-01, -1.5D-02, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.185545 5 C pz 154 0.179638 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206152D-01
MO Center= -4.6D-01, 5.1D-01, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.188224 16 O px 370 -0.174448 16 O px
337 -0.162310 15 O px 453 0.160591 19 O px
257 0.160170 12 N s
Vector 53 Occ=2.000000D+00 E=-2.117695D-01
MO Center= -1.1D+00, -9.5D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.207499 17 O py 400 0.187153 17 O py
339 -0.174754 15 O pz 368 0.173765 16 O pz
425 0.165590 18 O py 343 -0.162881 15 O pz
372 0.158024 16 O pz 429 0.152256 18 O py
Vector 54 Occ=2.000000D+00 E=-2.100292D-01
MO Center= -9.9D-01, -1.2D-01, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.217748 12 N s 188 -0.204460 7 C s
368 0.177769 16 O pz 372 0.166208 16 O pz
339 -0.163549 15 O pz 44 -0.163460 2 C px
45 0.160869 2 C py 343 -0.151715 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078606D-01
MO Center= -4.5D-01, -2.3D+00, 3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.262563 17 O pz 401 0.238915 17 O pz
426 -0.234171 18 O pz 430 -0.212641 18 O pz
44 -0.194441 2 C px 393 0.176867 17 O pz
257 -0.170481 12 N s 422 -0.156976 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.068637D-01
MO Center= 2.2D+00, 7.0D-01, 4.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.262892 20 O pz 315 -0.262158 14 N s
488 -0.240696 20 O pz 455 0.202415 19 O pz
188 0.195056 7 C s 459 0.188087 19 O pz
480 -0.177126 20 O pz 160 0.169527 6 C px
Vector 57 Occ=2.000000D+00 E=-2.030541D-01
MO Center= 1.6D+00, 9.3D-01, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.208674 19 O pz 459 -0.191211 19 O pz
482 -0.173930 20 O px 484 0.166774 20 O pz
188 -0.166598 7 C s 486 -0.156466 20 O px
483 -0.153144 20 O py 488 0.152241 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.930283D-01
MO Center= -9.8D-01, -9.7D-01, -2.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.191479 18 O py 366 0.188995 16 O px
429 -0.181027 18 O py 370 0.178727 16 O px
Vector 59 Occ=2.000000D+00 E=-1.904855D-01
MO Center= -1.6D+00, 6.7D-01, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.230088 16 O px 370 -0.224621 16 O px
338 -0.223702 15 O py 342 -0.203735 15 O py
512 -0.162138 21 O py 362 -0.155942 16 O px
334 -0.153423 15 O py 516 -0.152195 21 O py
Vector 60 Occ=2.000000D+00 E=-1.830897D-01
MO Center= -8.7D-02, -1.4D+00, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.198371 13 N px 400 0.186043 17 O py
396 0.186009 17 O py 429 -0.178820 18 O py
425 -0.175480 18 O py 132 -0.164825 5 C py
431 -0.164029 18 O s 395 0.160983 17 O px
402 0.154252 17 O s
Vector 61 Occ=2.000000D+00 E=-1.817108D-01
MO Center= 2.0D+00, 7.7D-01, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.268861 19 O px 457 0.261832 19 O px
483 -0.238457 20 O py 487 -0.211852 20 O py
449 0.182305 19 O px 460 -0.171915 19 O s
317 0.165360 14 N py 479 -0.163710 20 O py
Vector 62 Occ=2.000000D+00 E=-1.745243D-01
MO Center= -3.4D-01, -1.4D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 0.178120 21 O py 38 0.176538 2 C pz
512 0.175183 21 O py 9 0.170332 1 C pz
96 -0.158503 4 C pz 188 0.151714 7 C s
Vector 63 Occ=2.000000D+00 E=-1.097771D-01
MO Center= 1.8D-01, 7.4D-02, 7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219130 6 C pz 158 -0.213975 6 C pz
38 0.194995 2 C pz 42 0.187531 2 C pz
96 0.169392 4 C pz 100 0.163987 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.807685D-02
MO Center= -7.7D-01, 5.7D-02, 3.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.218895 12 N pz 13 0.217935 1 C pz
252 -0.194333 12 N pz 9 0.191098 1 C pz
129 -0.170650 5 C pz 285 0.169491 13 N pz
372 0.166044 16 O pz 227 -0.164747 10 H s
343 0.160316 15 O pz 281 0.152372 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.127841D-02
MO Center= 1.3D+00, -8.9D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.857380 7 C s 16 0.540411 1 C py
101 0.341723 4 C s 74 0.335597 3 C py
14 0.290333 1 C s 314 -0.281295 14 N pz
547 0.273821 23 H s 310 -0.246205 14 N pz
43 -0.233486 2 C s 207 -0.225408 8 H s
Vector 66 Occ=0.000000D+00 E= 8.356295D-02
MO Center= -7.5D-02, -6.6D-02, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.700576 3 C pz 227 0.686500 10 H s
537 0.674629 22 H s 44 0.566874 2 C px
104 -0.566199 4 C pz 189 0.385679 7 C px
257 0.384174 12 N s 547 -0.352481 23 H s
188 -0.302236 7 C s 289 0.283366 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.799352D-02
MO Center= 1.2D-01, 3.1D+00, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.583446 7 C s 101 3.771660 4 C s
14 3.458619 1 C s 16 3.370192 1 C py
45 3.291253 2 C py 43 -3.029140 2 C s
74 2.836970 3 C py 44 2.611669 2 C px
227 1.887453 10 H s 217 1.856066 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119920D-01
MO Center= -1.5D+00, 1.3D-01, -2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.901803 7 C s 101 5.948600 4 C s
14 5.699553 1 C s 72 4.822391 3 C s
16 4.128487 1 C py 547 -3.996475 23 H s
73 -3.666236 3 C px 102 -2.957683 4 C px
45 2.668705 2 C py 190 2.628910 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192636D-01
MO Center= -1.5D-01, 1.2D+00, 1.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.384834 7 C s 217 3.685273 9 H s
227 -3.093206 10 H s 237 2.684064 11 H s
191 -2.342671 7 C pz 101 2.123772 4 C s
75 -1.889726 3 C pz 131 -1.809615 5 C px
537 -1.781952 22 H s 14 1.718267 1 C s
Vector 70 Occ=0.000000D+00 E= 1.247425D-01
MO Center= 1.7D+00, 2.5D-01, 4.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.642186 11 H s 188 -4.369872 7 C s
131 3.925747 5 C px 132 -3.047063 5 C py
217 2.970437 9 H s 207 -2.892015 8 H s
103 2.407157 4 C py 286 2.351747 13 N s
547 2.109791 23 H s 45 1.876828 2 C py
Vector 71 Occ=0.000000D+00 E= 1.373362D-01
MO Center= -1.6D+00, 4.0D-01, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.120481 23 H s 227 3.942765 10 H s
75 -3.659218 3 C pz 188 -2.864751 7 C s
16 2.772128 1 C py 74 2.462965 3 C py
537 -2.398489 22 H s 217 -2.350953 9 H s
104 2.074148 4 C pz 46 1.707309 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407636D-01
MO Center= 4.4D-01, 1.7D+00, -8.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.875635 10 H s 207 -4.837350 8 H s
237 4.120775 11 H s 547 -3.747488 23 H s
189 3.141461 7 C px 131 -2.873036 5 C px
73 -2.868599 3 C px 188 -2.811578 7 C s
132 2.277994 5 C py 16 2.217778 1 C py
Vector 73 Occ=0.000000D+00 E= 1.455134D-01
MO Center= -4.0D-01, 7.0D-01, -6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.683210 9 H s 227 3.132510 10 H s
191 2.500600 7 C pz 188 1.944019 7 C s
17 -1.822231 1 C pz 75 -1.767619 3 C pz
207 1.726769 8 H s 46 1.474514 2 C pz
44 -1.466563 2 C px 537 -1.386637 22 H s
Vector 74 Occ=0.000000D+00 E= 1.518276D-01
MO Center= 1.6D-01, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.044231 7 C s 257 -7.394021 12 N s
44 -6.991735 2 C px 16 -6.039595 1 C py
315 -5.677045 14 N s 43 5.508848 2 C s
14 -4.630774 1 C s 190 -4.262781 7 C py
101 -4.232719 4 C s 45 -3.524773 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668674D-01
MO Center= 2.6D-01, -1.7D+00, 8.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.304776 13 N s 103 -9.210790 4 C py
45 -3.857889 2 C py 161 -3.740436 6 C py
237 -2.752191 11 H s 72 2.239432 3 C s
132 2.150787 5 C py 97 2.128062 4 C s
131 2.120931 5 C px 489 2.002829 20 O s
Vector 76 Occ=0.000000D+00 E= 1.782459D-01
MO Center= 9.9D-01, 1.6D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.773449 7 C s 16 9.514677 1 C py
101 8.818851 4 C s 14 8.284792 1 C s
44 5.754955 2 C px 72 5.398844 3 C s
315 -5.267714 14 N s 190 5.251044 7 C py
74 4.545205 3 C py 160 4.349474 6 C px
Vector 77 Occ=0.000000D+00 E= 1.820237D-01
MO Center= -2.7D-01, 2.6D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.866066 7 C s 160 11.023236 6 C px
16 -10.805407 1 C py 257 9.799174 12 N s
45 -8.917575 2 C py 14 -8.802714 1 C s
101 -8.479178 4 C s 44 8.362635 2 C px
15 -7.985019 1 C px 102 6.734433 4 C px
Vector 78 Occ=0.000000D+00 E= 1.862720D-01
MO Center= -1.9D-02, 9.0D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.348924 7 C s 16 7.719316 1 C py
101 6.885920 4 C s 44 6.822504 2 C px
14 6.655755 1 C s 45 4.424841 2 C py
190 4.036616 7 C py 17 -3.758010 1 C pz
160 3.617156 6 C px 315 -3.397213 14 N s
Vector 79 Occ=0.000000D+00 E= 1.944549D-01
MO Center= 3.0D-01, 3.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.870163 7 C s 14 11.573753 1 C s
101 10.848567 4 C s 16 9.659667 1 C py
190 7.398355 7 C py 45 7.076494 2 C py
286 -6.815403 13 N s 46 6.445732 2 C pz
72 6.445401 3 C s 17 -6.353534 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.975288D-01
MO Center= 3.7D-02, 9.4D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.650101 4 C py 16 3.081705 1 C py
191 -2.961451 7 C pz 547 2.774991 23 H s
460 2.739981 19 O s 237 2.701895 11 H s
315 -2.617438 14 N s 373 2.374856 16 O s
207 -2.144671 8 H s 286 2.070554 13 N s
Vector 81 Occ=0.000000D+00 E= 2.093673D-01
MO Center= -8.2D-01, 9.0D-01, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.799748 3 C px 14 -5.424460 1 C s
101 -5.291784 4 C s 72 -5.273651 3 C s
547 4.719104 23 H s 207 4.712171 8 H s
188 4.362311 7 C s 46 3.914496 2 C pz
130 -3.668898 5 C s 190 -3.515102 7 C py
Vector 82 Occ=0.000000D+00 E= 2.158375D-01
MO Center= -1.2D+00, 1.9D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.189748 23 H s 73 7.043421 3 C px
189 4.187081 7 C px 207 -4.095290 8 H s
286 -3.993910 13 N s 257 -3.659405 12 N s
15 -3.629340 1 C px 74 2.748845 3 C py
160 2.562601 6 C px 103 -2.522875 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174628D-01
MO Center= -3.5D-02, 1.1D+00, 1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.306638 7 C s 74 10.630293 3 C py
101 10.076589 4 C s 16 9.550990 1 C py
14 8.809814 1 C s 44 6.813229 2 C px
43 -6.149930 2 C s 72 5.671550 3 C s
217 5.092036 9 H s 286 -4.562164 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206483D-01
MO Center= -3.9D-01, 4.8D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.950749 7 C s 14 8.809519 1 C s
102 -8.761394 4 C px 101 8.760352 4 C s
160 -7.957085 6 C px 257 -7.603310 12 N s
45 7.211371 2 C py 72 7.164065 3 C s
315 6.895897 14 N s 16 6.850654 1 C py
Vector 85 Occ=0.000000D+00 E= 2.232571D-01
MO Center= 4.4D-01, 8.1D-01, -7.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.248466 12 N s 44 -9.120001 2 C px
188 7.427682 7 C s 315 6.597800 14 N s
344 5.689968 15 O s 160 -4.864453 6 C px
227 -4.643864 10 H s 489 -4.554383 20 O s
15 3.800627 1 C px 46 -3.691171 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.301249D-01
MO Center= 1.4D+00, -7.7D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.317579 11 H s 131 -7.280751 5 C px
132 5.292116 5 C py 103 -5.200966 4 C py
73 -4.881175 3 C px 133 -4.880747 5 C pz
286 -3.598949 13 N s 162 2.944899 6 C pz
130 -2.507686 5 C s 373 2.286112 16 O s
Vector 87 Occ=0.000000D+00 E= 2.359652D-01
MO Center= 4.2D-01, 1.1D+00, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.505215 7 C s 16 12.632245 1 C py
101 12.526179 4 C s 14 12.486721 1 C s
74 9.426451 3 C py 72 8.301302 3 C s
190 8.284861 7 C py 227 -8.127023 10 H s
15 7.327090 1 C px 191 -7.087878 7 C pz
Vector 88 Occ=0.000000D+00 E= 2.402693D-01
MO Center= 6.3D-01, 1.6D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.221162 7 C s 237 5.682424 11 H s
131 -5.214263 5 C px 14 -5.085121 1 C s
286 -4.787477 13 N s 45 -4.184878 2 C py
489 4.175131 20 O s 373 -4.138669 16 O s
315 -3.591111 14 N s 101 -3.447621 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443408D-01
MO Center= -4.8D-01, -7.7D-01, 3.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.136168 7 C s 257 7.733976 12 N s
344 -7.326254 15 O s 45 5.289070 2 C py
44 4.922760 2 C px 431 -4.594263 18 O s
101 4.502246 4 C s 14 4.391542 1 C s
16 4.158764 1 C py 258 -4.126518 12 N px
Vector 90 Occ=0.000000D+00 E= 2.476041D-01
MO Center= -5.4D-01, -3.3D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.384785 7 C s 75 -12.199078 3 C pz
16 11.292820 1 C py 74 8.741918 3 C py
101 7.247653 4 C s 286 6.749108 13 N s
46 6.130793 2 C pz 547 5.608955 23 H s
104 5.483278 4 C pz 14 5.475774 1 C s
Vector 91 Occ=0.000000D+00 E= 2.508950D-01
MO Center= 3.2D-01, -1.4D-01, -3.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.932829 7 C s 45 17.148310 2 C py
286 14.188211 13 N s 103 11.989511 4 C py
101 10.808009 4 C s 14 10.436758 1 C s
315 -10.262371 14 N s 257 -8.813009 12 N s
190 8.255552 7 C py 161 6.100431 6 C py
Vector 92 Occ=0.000000D+00 E= 2.578497D-01
MO Center= 1.4D-01, 9.9D-01, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.832062 8 H s 188 -7.705678 7 C s
16 7.605540 1 C py 189 6.341402 7 C px
257 6.127704 12 N s 46 5.543680 2 C pz
132 5.347572 5 C py 44 4.599086 2 C px
101 4.502036 4 C s 75 -4.258425 3 C pz
Vector 93 Occ=0.000000D+00 E= 2.612180D-01
MO Center= 2.3D-01, 1.1D+00, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.638221 7 C s 16 -15.287603 1 C py
74 -8.328061 3 C py 101 -8.034963 4 C s
14 -7.209100 1 C s 227 -6.956149 10 H s
43 6.781578 2 C s 315 -6.416074 14 N s
161 6.413393 6 C py 132 -5.851768 5 C py
Vector 94 Occ=0.000000D+00 E= 2.684346D-01
MO Center= 8.6D-02, 2.6D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 7.110030 16 O s 16 -6.919254 1 C py
259 -6.432561 12 N py 315 6.388676 14 N s
74 -6.087464 3 C py 286 5.359818 13 N s
103 5.184982 4 C py 344 -4.441898 15 O s
132 -4.106424 5 C py 257 -4.080083 12 N s
Vector 95 Occ=0.000000D+00 E= 2.743287D-01
MO Center= 4.1D-01, 9.2D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.899883 7 C s 315 9.975040 14 N s
74 7.239090 3 C py 160 -6.290747 6 C px
16 5.890748 1 C py 73 -5.315491 3 C px
43 -5.127655 2 C s 15 4.889879 1 C px
101 4.536781 4 C s 287 -4.483050 13 N px
Vector 96 Occ=0.000000D+00 E= 2.793248D-01
MO Center= 3.4D-01, 7.5D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.931109 7 C s 45 9.356507 2 C py
16 9.080155 1 C py 315 7.671243 14 N s
44 7.295538 2 C px 14 7.123272 1 C s
101 6.705395 4 C s 460 -6.242866 19 O s
43 -6.236515 2 C s 190 5.948037 7 C py
Vector 97 Occ=0.000000D+00 E= 2.801862D-01
MO Center= 3.8D-01, -5.3D-02, -1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.089528 7 C s 315 14.020628 14 N s
257 12.328772 12 N s 160 -11.641314 6 C px
287 8.398556 13 N px 489 -7.921192 20 O s
402 -7.766900 17 O s 131 7.269013 5 C px
102 -6.180680 4 C px 43 -5.882615 2 C s
Vector 98 Occ=0.000000D+00 E= 2.879145D-01
MO Center= 4.0D-01, 6.2D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -11.068078 6 C py 16 10.133712 1 C py
315 8.242981 14 N s 460 -7.523753 19 O s
317 7.477103 14 N py 74 6.117650 3 C py
43 -5.914018 2 C s 132 5.870468 5 C py
257 5.412515 12 N s 45 -4.570315 2 C py
Vector 99 Occ=0.000000D+00 E= 2.930371D-01
MO Center= -1.7D-01, 3.9D-01, 2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.847681 7 C s 257 10.102767 12 N s
15 8.573646 1 C px 102 -7.676456 4 C px
160 -6.459790 6 C px 344 -6.357924 15 O s
14 6.150959 1 C s 131 5.378266 5 C px
16 5.300392 1 C py 101 4.983113 4 C s
Vector 100 Occ=0.000000D+00 E= 2.993234D-01
MO Center= 1.6D-01, 5.4D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.528141 7 C s 16 -11.106315 1 C py
315 -9.050994 14 N s 17 -8.898173 1 C pz
14 -7.866342 1 C s 101 -7.417150 4 C s
162 6.786824 6 C pz 74 -6.008536 3 C py
44 -5.871471 2 C px 43 5.850272 2 C s
Vector 101 Occ=0.000000D+00 E= 3.001544D-01
MO Center= 1.8D-01, 6.8D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.878996 7 C s 16 16.843267 1 C py
74 11.308687 3 C py 257 11.166333 12 N s
315 9.708149 14 N s 43 -9.538373 2 C s
44 9.164060 2 C px 161 -8.729834 6 C py
101 8.541875 4 C s 14 6.684677 1 C s
Vector 102 Occ=0.000000D+00 E= 3.025233D-01
MO Center= -4.1D-02, -3.0D-01, -5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.510184 7 C s 286 17.705227 13 N s
103 13.889039 4 C py 17 10.132531 1 C pz
14 -9.531680 1 C s 44 -8.560088 2 C px
46 -8.518004 2 C pz 132 -7.800406 5 C py
257 -7.743125 12 N s 16 -7.217303 1 C py
Vector 103 Occ=0.000000D+00 E= 3.107675D-01
MO Center= 3.5D-01, 2.2D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.143985 7 C s 14 20.358057 1 C s
101 18.721096 4 C s 16 18.470385 1 C py
44 15.161292 2 C px 72 13.433859 3 C s
45 12.383423 2 C py 190 11.303482 7 C py
315 -9.957280 14 N s 286 -9.105015 13 N s
Vector 104 Occ=0.000000D+00 E= 3.167256D-01
MO Center= 2.2D-01, -1.2D-01, 2.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.090136 7 C s 286 -13.813543 13 N s
74 12.354815 3 C py 402 10.401954 17 O s
287 -9.810454 13 N px 15 9.087427 1 C px
103 -8.920443 4 C py 14 8.883014 1 C s
101 8.306138 4 C s 73 -8.124362 3 C px
Vector 105 Occ=0.000000D+00 E= 3.173948D-01
MO Center= 3.9D-02, 4.4D-01, 2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.798762 6 C px 315 -21.384957 14 N s
257 20.100600 12 N s 44 19.729826 2 C px
161 10.103167 6 C py 131 -8.283214 5 C px
15 -8.156269 1 C px 45 -8.017255 2 C py
460 7.776830 19 O s 373 -7.430462 16 O s
Vector 106 Occ=0.000000D+00 E= 3.252877D-01
MO Center= -6.3D-01, -8.9D-02, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -6.217246 2 C px 257 -5.818926 12 N s
103 5.247760 4 C py 132 -4.991269 5 C py
162 4.651416 6 C pz 317 -4.472058 14 N py
15 4.154901 1 C px 373 3.923536 16 O s
75 -3.898804 3 C pz 161 3.885932 6 C py
Vector 107 Occ=0.000000D+00 E= 3.264982D-01
MO Center= 1.3D-01, 1.4D-01, 7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.308427 7 C s 45 19.000961 2 C py
103 17.715253 4 C py 286 13.134801 13 N s
101 12.503103 4 C s 161 11.705892 6 C py
257 -11.372882 12 N s 14 10.722398 1 C s
17 -10.436602 1 C pz 16 9.527448 1 C py
Vector 108 Occ=0.000000D+00 E= 3.319966D-01
MO Center= -1.8D-01, -2.3D-01, 7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.541287 7 C s 257 -12.110759 12 N s
44 -8.237259 2 C px 160 -8.043488 6 C px
45 7.600041 2 C py 16 6.982350 1 C py
315 6.004508 14 N s 15 5.949558 1 C px
287 5.818862 13 N px 132 5.447669 5 C py
Vector 109 Occ=0.000000D+00 E= 3.402319D-01
MO Center= -4.4D-02, -8.6D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.305422 7 C s 16 -15.679024 1 C py
101 -13.420005 4 C s 14 -11.455965 1 C s
103 -11.273470 4 C py 257 10.286251 12 N s
45 -9.892108 2 C py 315 9.143835 14 N s
72 -9.129185 3 C s 286 -8.950478 13 N s
Vector 110 Occ=0.000000D+00 E= 3.418342D-01
MO Center= -1.3D-02, -1.2D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -6.581621 12 N s 315 -4.905695 14 N s
44 -3.980525 2 C px 46 -3.370507 2 C pz
287 3.126543 13 N px 17 2.975873 1 C pz
102 -2.926332 4 C px 43 2.699630 2 C s
161 2.411438 6 C py 45 2.175722 2 C py
Vector 111 Occ=0.000000D+00 E= 3.466047D-01
MO Center= 6.9D-02, 1.6D-01, 2.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.278473 7 C s 16 14.239155 1 C py
286 12.455479 13 N s 44 11.216329 2 C px
257 10.379952 12 N s 101 8.439299 4 C s
43 -8.231938 2 C s 14 7.182843 1 C s
45 7.110519 2 C py 103 7.061671 4 C py
Vector 112 Occ=0.000000D+00 E= 3.517732D-01
MO Center= -1.0D-02, -2.5D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.979081 7 C s 15 11.928032 1 C px
44 -11.498278 2 C px 45 10.805400 2 C py
160 -10.268697 6 C px 257 -7.021411 12 N s
103 5.676575 4 C py 227 -5.305446 10 H s
46 -4.981535 2 C pz 190 4.891354 7 C py
Vector 113 Occ=0.000000D+00 E= 3.583758D-01
MO Center= 1.4D-01, 4.6D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.337168 7 C s 45 8.967125 2 C py
101 8.450871 4 C s 16 8.011609 1 C py
286 7.543613 13 N s 14 7.457875 1 C s
103 6.582031 4 C py 44 5.657108 2 C px
190 4.879172 7 C py 72 4.758806 3 C s
Vector 114 Occ=0.000000D+00 E= 3.671395D-01
MO Center= 5.2D-02, 6.5D-02, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.122796 3 C px 162 5.059379 6 C pz
16 4.956304 1 C py 286 -4.599711 13 N s
287 4.154128 13 N px 102 -4.002999 4 C px
17 -3.759051 1 C pz 431 3.532467 18 O s
132 3.484486 5 C py 74 -3.424138 3 C py
Vector 115 Occ=0.000000D+00 E= 3.677060D-01
MO Center= 2.2D-01, 7.7D-02, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.674577 7 C s 16 -14.246518 1 C py
101 -10.240902 4 C s 15 -8.806277 1 C px
14 -8.767293 1 C s 74 -7.724731 3 C py
72 -7.000417 3 C s 43 6.763715 2 C s
160 5.272262 6 C px 102 5.068408 4 C px
Vector 116 Occ=0.000000D+00 E= 3.753550D-01
MO Center= -5.1D-01, -2.5D-01, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.489035 7 C s 101 10.722888 4 C s
16 9.703513 1 C py 257 -9.131093 12 N s
14 8.964404 1 C s 286 -8.558554 13 N s
72 7.971710 3 C s 15 6.450413 1 C px
44 -6.180390 2 C px 45 5.722647 2 C py
Vector 117 Occ=0.000000D+00 E= 3.781555D-01
MO Center= -1.7D-01, -4.5D-02, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.038372 7 C s 16 7.242266 1 C py
101 5.403643 4 C s 74 5.261931 3 C py
75 -4.905777 3 C pz 315 4.690185 14 N s
72 4.187345 3 C s 104 3.752700 4 C pz
14 3.741694 1 C s 44 3.472970 2 C px
Vector 118 Occ=0.000000D+00 E= 3.799080D-01
MO Center= 7.8D-01, -1.1D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.068029 7 C s 14 -18.040251 1 C s
101 -17.684627 4 C s 16 -17.491981 1 C py
45 -12.377632 2 C py 72 -11.167244 3 C s
190 -9.650070 7 C py 315 8.231911 14 N s
74 -7.250253 3 C py 44 -6.891817 2 C px
Vector 119 Occ=0.000000D+00 E= 3.857853D-01
MO Center= -1.6D-01, 1.4D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.362660 7 C s 16 -10.207909 1 C py
74 -9.571589 3 C py 101 -8.084011 4 C s
132 7.740053 5 C py 46 -7.464716 2 C pz
315 -7.448434 14 N s 75 6.194579 3 C pz
287 5.986411 13 N px 14 -5.474559 1 C s
Vector 120 Occ=0.000000D+00 E= 3.958635D-01
MO Center= -2.4D-01, -1.6D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.038042 4 C py 188 11.594626 7 C s
132 -11.220535 5 C py 161 10.359717 6 C py
160 9.821666 6 C px 16 -9.110700 1 C py
74 -8.771146 3 C py 257 8.092637 12 N s
14 -8.037609 1 C s 15 -7.971050 1 C px
Vector 121 Occ=0.000000D+00 E= 4.010329D-01
MO Center= -2.9D-01, -4.3D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.886351 1 C px 188 -11.381677 7 C s
16 9.806611 1 C py 160 -8.807440 6 C px
72 6.986230 3 C s 257 6.444458 12 N s
101 6.226638 4 C s 102 -6.100365 4 C px
44 -5.614101 2 C px 14 5.260526 1 C s
Vector 122 Occ=0.000000D+00 E= 4.095267D-01
MO Center= 5.3D-01, 2.3D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.263728 14 N s 45 9.008788 2 C py
259 -8.282516 12 N py 161 7.539096 6 C py
160 6.549146 6 C px 74 -5.824826 3 C py
373 5.781514 16 O s 188 -5.640959 7 C s
131 -5.471577 5 C px 75 5.035667 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.131879D-01
MO Center= -6.8D-01, -2.6D-02, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.380512 7 C s 46 -6.887140 2 C pz
72 6.446440 3 C s 75 6.105482 3 C pz
101 5.879257 4 C s 287 5.871286 13 N px
102 -5.473901 4 C px 14 5.454975 1 C s
317 4.770999 14 N py 260 4.683496 12 N pz
Vector 124 Occ=0.000000D+00 E= 4.146037D-01
MO Center= 6.6D-01, -5.1D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.785245 7 C s 45 -14.931427 2 C py
103 -11.563340 4 C py 14 -11.338836 1 C s
132 10.820340 5 C py 101 -9.203048 4 C s
161 -8.411446 6 C py 317 7.952178 14 N py
259 6.771185 12 N py 460 -5.515928 19 O s
Vector 125 Occ=0.000000D+00 E= 4.180000D-01
MO Center= 2.7D-01, 2.8D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.019590 7 C s 15 -12.879639 1 C px
257 -11.148994 12 N s 16 -7.662915 1 C py
160 7.656567 6 C px 43 6.669057 2 C s
131 -5.139598 5 C px 316 -4.902388 14 N px
258 -4.871959 12 N px 14 -4.198271 1 C s
Vector 126 Occ=0.000000D+00 E= 4.227800D-01
MO Center= 1.6D-01, 3.0D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.242518 1 C py 287 10.094666 13 N px
188 -9.406067 7 C s 102 -8.851006 4 C px
131 7.177825 5 C px 14 6.981624 1 C s
431 6.790193 18 O s 72 5.685496 3 C s
402 -5.635250 17 O s 74 5.021816 3 C py
Vector 127 Occ=0.000000D+00 E= 4.280389D-01
MO Center= -5.5D-01, 3.5D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.727272 7 C s 257 8.667198 12 N s
72 -7.801637 3 C s 286 7.447090 13 N s
101 -7.408851 4 C s 259 -7.107656 12 N py
160 -6.599524 6 C px 14 -6.143186 1 C s
104 6.042873 4 C pz 74 -5.474651 3 C py
Vector 128 Occ=0.000000D+00 E= 4.317404D-01
MO Center= -5.5D-01, -2.4D-01, 2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.643859 13 N px 188 7.898361 7 C s
45 -5.942496 2 C py 431 -5.468809 18 O s
73 -5.382795 3 C px 102 4.902456 4 C px
315 -4.878142 14 N s 15 4.684466 1 C px
74 4.134484 3 C py 402 3.914444 17 O s
Vector 129 Occ=0.000000D+00 E= 4.336146D-01
MO Center= -2.4D-01, -1.2D+00, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.529647 4 C pz 188 -6.396711 7 C s
289 -5.796026 13 N pz 132 -5.084078 5 C py
46 -4.587515 2 C pz 16 -4.436608 1 C py
15 4.316762 1 C px 103 3.984479 4 C py
44 -3.415070 2 C px 288 -3.409681 13 N py
Vector 130 Occ=0.000000D+00 E= 4.407035D-01
MO Center= 4.8D-01, 2.1D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.197721 7 C s 16 24.219681 1 C py
101 15.472457 4 C s 43 -12.165724 2 C s
14 11.272853 1 C s 74 10.793562 3 C py
162 8.350472 6 C pz 44 8.067145 2 C px
17 -7.305214 1 C pz 45 7.093131 2 C py
Vector 131 Occ=0.000000D+00 E= 4.473954D-01
MO Center= 4.0D-01, -9.1D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.003242 6 C px 44 10.393065 2 C px
102 9.444238 4 C px 287 -9.438629 13 N px
131 -9.364053 5 C px 161 8.851887 6 C py
16 -6.671493 1 C py 73 -6.418955 3 C px
74 5.890629 3 C py 132 -5.265549 5 C py
Vector 132 Occ=0.000000D+00 E= 4.476683D-01
MO Center= 2.8D-01, 5.1D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.192473 1 C py 131 -9.739288 5 C px
101 9.395275 4 C s 188 -7.391161 7 C s
44 7.331892 2 C px 17 -7.074822 1 C pz
73 -6.700883 3 C px 257 6.683839 12 N s
161 -6.134115 6 C py 43 -6.038136 2 C s
Vector 133 Occ=0.000000D+00 E= 4.521342D-01
MO Center= -5.8D-01, -8.6D-02, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.812597 7 C s 16 -15.117550 1 C py
74 -9.361054 3 C py 101 -9.272814 4 C s
72 -7.421768 3 C s 286 7.255439 13 N s
14 -6.486948 1 C s 104 5.386736 4 C pz
160 -5.374687 6 C px 43 4.445498 2 C s
Vector 134 Occ=0.000000D+00 E= 4.530482D-01
MO Center= -3.3D-01, 1.4D+00, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.448497 7 C s 44 -9.709093 2 C px
14 -8.722751 1 C s 317 -8.204113 14 N py
15 8.123876 1 C px 344 8.073372 15 O s
259 8.060831 12 N py 101 -7.726869 4 C s
132 -7.686793 5 C py 258 7.318661 12 N px
Vector 135 Occ=0.000000D+00 E= 4.558975D-01
MO Center= 8.0D-01, 4.6D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.070914 7 C s 14 -12.463668 1 C s
16 -12.038600 1 C py 45 -11.969131 2 C py
15 -11.908274 1 C px 101 -11.518265 4 C s
160 10.759841 6 C px 316 -8.913251 14 N px
17 7.739318 1 C pz 317 7.490004 14 N py
Vector 136 Occ=0.000000D+00 E= 4.586055D-01
MO Center= -2.4D-01, -6.4D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.441066 2 C px 160 6.481558 6 C px
15 -6.376445 1 C px 45 -5.666460 2 C py
16 4.597662 1 C py 73 -4.506356 3 C px
72 4.416653 3 C s 46 4.392957 2 C pz
188 -4.313052 7 C s 162 4.243451 6 C pz
Vector 137 Occ=0.000000D+00 E= 4.705712D-01
MO Center= -3.2D-01, 8.3D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -14.550013 2 C py 46 11.838694 2 C pz
103 -11.316487 4 C py 74 11.177225 3 C py
17 -10.145433 1 C pz 16 9.581248 1 C py
161 -9.119453 6 C py 132 8.201524 5 C py
257 8.185437 12 N s 191 7.795846 7 C pz
Vector 138 Occ=0.000000D+00 E= 4.713227D-01
MO Center= 1.3D-01, 1.3D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.526881 7 C s 16 13.328276 1 C py
101 11.031051 4 C s 45 9.530458 2 C py
14 8.690658 1 C s 72 5.721293 3 C s
131 -5.267855 5 C px 259 -5.176170 12 N py
97 -5.029576 4 C s 102 -4.990558 4 C px
Vector 139 Occ=0.000000D+00 E= 4.767770D-01
MO Center= 5.0D-02, -4.4D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.666648 7 C s 16 -11.057722 1 C py
14 -7.797957 1 C s 101 -7.394606 4 C s
44 -6.979810 2 C px 316 -6.978412 14 N px
74 -6.707614 3 C py 257 -6.654204 12 N s
132 -6.491461 5 C py 43 6.171518 2 C s
Vector 140 Occ=0.000000D+00 E= 4.801705D-01
MO Center= 3.5D-01, -6.6D-01, -9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.985490 4 C py 132 -16.461892 5 C py
161 14.330695 6 C py 74 -11.627057 3 C py
317 -10.616833 14 N py 45 8.587889 2 C py
288 -7.354070 13 N py 259 -6.326408 12 N py
489 -5.694361 20 O s 131 -5.257191 5 C px
Vector 141 Occ=0.000000D+00 E= 4.884594D-01
MO Center= -3.8D-01, 1.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.788268 1 C px 45 -8.438232 2 C py
317 -8.427933 14 N py 259 8.292551 12 N py
257 7.845104 12 N s 161 7.401439 6 C py
373 -5.895359 16 O s 102 -5.328281 4 C px
287 4.893714 13 N px 39 4.878259 2 C s
Vector 142 Occ=0.000000D+00 E= 4.923114D-01
MO Center= 2.1D-01, -1.1D+00, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.448603 4 C py 288 10.037196 13 N py
74 8.024234 3 C py 132 7.180130 5 C py
431 7.144234 18 O s 44 6.919866 2 C px
97 -6.419500 4 C s 317 6.369017 14 N py
257 -5.801227 12 N s 161 -5.547431 6 C py
Vector 143 Occ=0.000000D+00 E= 4.986109D-01
MO Center= -9.4D-01, 1.1D+00, -2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.354792 1 C px 188 -11.129740 7 C s
160 -8.764487 6 C px 402 -7.143178 17 O s
191 -6.234159 7 C pz 287 6.176358 13 N px
259 6.118901 12 N py 44 -6.094768 2 C px
10 5.973090 1 C s 102 -5.951699 4 C px
Vector 144 Occ=0.000000D+00 E= 5.023898D-01
MO Center= 1.5D-02, -1.0D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.932965 2 C px 287 -12.364087 13 N px
74 10.849794 3 C py 102 10.290108 4 C px
73 -9.133853 3 C px 15 -8.259102 1 C px
431 -6.731403 18 O s 315 6.678424 14 N s
402 6.617083 17 O s 160 6.109807 6 C px
center of mass
--------------
x = 0.05721898 y = -0.02568842 z = 0.03501414
moments of inertia (a.u.)
------------------
3800.235203499856 -132.748108846988 -668.724478724122
-132.748108846988 3568.015576664977 194.945366022760
-668.724478724122 194.945366022760 6618.700805076305
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.383975 -3.222556 -3.222556 6.061137
1 0 1 0 0.833603 -0.983186 -0.983186 2.799975
1 0 0 1 -0.216955 -1.267100 -1.267100 2.317246
2 2 0 0 -104.249878 -864.192535 -864.192535 1624.135193
2 1 1 0 0.151179 -37.079693 -37.079693 74.310566
2 1 0 1 -4.995674 -174.323370 -174.323370 343.651066
2 0 2 0 -102.519322 -938.868017 -938.868017 1775.216712
2 0 1 1 -0.097150 51.072983 51.072983 -102.243116
2 0 0 2 -75.094812 -136.894134 -136.894134 198.693456
Line search:
step= 1.00 grad=-3.6D-06 hess= 1.4D-06 energy= -960.261432 mode=accept
new step= 1.00 predicted energy= -960.261432
--------
Step 30
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.21020589 1.37062281 -0.04721107
2 C 6.0000 -0.99134924 0.69741565 -0.19168023
3 C 6.0000 -1.13738537 -0.78881073 -0.35415053
4 C 6.0000 0.06089186 -1.46488458 0.19441015
5 C 6.0000 1.23460031 -0.82668413 0.39423964
6 C 6.0000 1.34861084 0.56671767 0.23350151
7 C 6.0000 0.32998420 2.84585993 -0.29051993
8 H 1.0000 1.26915133 3.05802583 -0.79471118
9 H 1.0000 0.34782324 3.40032395 0.64841184
10 H 1.0000 -0.50869253 3.20993039 -0.87459982
11 H 1.0000 2.09626821 -1.38441893 0.72769732
12 N 7.0000 -2.22190479 1.38064713 -0.33810198
13 N 7.0000 -0.03905739 -2.85586848 0.50177975
14 N 7.0000 2.64474735 1.10304962 0.46813913
15 O 8.0000 -3.16302016 0.74655610 -0.84238985
16 O 8.0000 -2.35980694 2.53709050 0.05696587
17 O 8.0000 0.96939357 -3.46889974 0.84179379
18 O 8.0000 -1.14725325 -3.37672246 0.42482846
19 O 8.0000 2.78064989 2.30996472 0.67483604
20 O 8.0000 3.60142862 0.32631827 0.48194610
21 O 8.0000 -1.28578889 -1.15607110 -1.73113356
22 H 1.0000 -2.15474736 -0.81963221 -1.97284683
23 H 1.0000 -2.02705709 -1.12465389 0.18325218
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7379172160
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0611368814 2.7999751228 2.3172459424
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261431774803
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397232 2.590102 -0.089216 0.000103 -0.000099 -0.000316
2 C -1.873378 1.317924 -0.362223 0.000012 0.000061 0.000126
3 C -2.149347 -1.490636 -0.669247 -0.000064 -0.000116 -0.000505
4 C 0.115069 -2.768230 0.367382 -0.000019 0.000056 0.000303
5 C 2.333056 -1.562206 0.745005 0.000021 0.000017 -0.000080
6 C 2.548505 1.070941 0.441254 -0.000116 0.000071 0.000386
7 C 0.623580 5.377895 -0.549003 -0.000107 0.000001 0.000177
8 H 2.398348 5.778831 -1.501786 -0.000026 0.000015 -0.000048
9 H 0.657291 6.425681 1.225321 0.000067 -0.000017 -0.000005
10 H -0.961289 6.065889 -1.652754 0.000003 0.000001 -0.000030
11 H 3.961373 -2.616172 1.375149 0.000006 -0.000008 -0.000116
12 N -4.198791 2.609045 -0.638920 0.000078 0.000037 -0.000020
13 N -0.073808 -5.396809 0.948226 0.000122 -0.000002 -0.000033
14 N 4.997848 2.084462 0.884655 0.000022 0.000005 -0.000074
15 O -5.977241 1.410786 -1.591886 -0.000056 -0.000033 -0.000059
16 O -4.459388 4.794406 0.107650 0.000011 -0.000004 0.000050
17 O 1.831888 -6.555270 1.590760 -0.000019 0.000025 -0.000107
18 O -2.167994 -6.381080 0.802809 -0.000102 -0.000028 0.000087
19 O 5.254666 4.365200 1.275255 -0.000015 -0.000001 -0.000047
20 O 6.805713 0.616652 0.910746 0.000023 -0.000043 0.000074
21 O -2.429789 -2.184658 -3.271368 0.000043 0.000052 0.000076
22 H -4.071882 -1.548880 -3.728140 -0.000004 -0.000047 0.000042
23 H -3.830582 -2.125288 0.346296 0.000018 0.000057 0.000117
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1117.03 |
----------------------------------------
| WALL | 0.29 | 1120.24 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -960.26143177 -2.2D-06 0.00012 0.00003 0.00295 0.01097 162160.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38485 -0.00003
2 Stretch 1 6 1.42163 -0.00003
3 Stretch 1 7 1.49996 -0.00002
4 Stretch 2 3 1.50220 0.00001
5 Stretch 2 12 1.41510 -0.00003
6 Stretch 3 4 1.48117 0.00003
7 Stretch 3 21 1.43282 -0.00012
8 Stretch 3 23 1.09229 0.00003
9 Stretch 4 5 1.35086 -0.00002
10 Stretch 4 13 1.42804 -0.00001
11 Stretch 5 6 1.40727 -0.00003
12 Stretch 5 11 1.07923 -0.00003
13 Stretch 6 14 1.42221 0.00001
14 Stretch 7 8 1.08686 0.00000
15 Stretch 7 9 1.09057 -0.00001
16 Stretch 7 10 1.08493 0.00002
17 Stretch 12 15 1.24180 0.00008
18 Stretch 12 16 1.22982 0.00001
19 Stretch 13 17 1.22817 -0.00006
20 Stretch 13 18 1.22691 0.00010
21 Stretch 14 19 1.23201 -0.00001
22 Stretch 14 20 1.23237 0.00005
23 Stretch 21 22 0.96266 -0.00003
24 Bend 1 2 3 125.21072 0.00000
25 Bend 1 2 12 122.04455 -0.00002
26 Bend 1 6 5 121.17062 0.00001
27 Bend 1 6 14 123.30647 0.00002
28 Bend 1 7 8 109.64832 0.00001
29 Bend 1 7 9 111.20392 0.00000
30 Bend 1 7 10 110.83253 0.00000
31 Bend 2 1 6 116.13526 0.00002
32 Bend 2 1 7 122.03748 -0.00005
33 Bend 2 3 4 109.44428 -0.00004
34 Bend 2 3 21 111.56789 0.00004
35 Bend 2 3 23 109.27890 -0.00001
36 Bend 2 12 15 117.03349 0.00001
37 Bend 2 12 16 121.21677 -0.00002
38 Bend 3 2 12 112.45476 0.00002
39 Bend 3 4 5 122.82377 0.00000
40 Bend 3 4 13 117.88468 0.00001
41 Bend 3 21 22 104.19462 -0.00002
42 Bend 4 3 21 108.82743 0.00000
43 Bend 4 3 23 109.65648 0.00000
44 Bend 4 5 6 121.41813 0.00001
45 Bend 4 5 11 119.68699 -0.00001
46 Bend 4 13 17 119.22956 -0.00002
47 Bend 4 13 18 117.59555 0.00002
48 Bend 5 4 13 119.28489 -0.00001
49 Bend 5 6 14 115.36517 -0.00002
50 Bend 6 1 7 121.61755 0.00003
51 Bend 6 5 11 118.83612 0.00000
52 Bend 6 14 19 119.84418 -0.00002
53 Bend 6 14 20 118.14098 0.00001
54 Bend 8 7 9 106.61940 -0.00001
55 Bend 8 7 10 110.65436 -0.00002
56 Bend 9 7 10 107.79044 0.00002
57 Bend 15 12 16 121.71054 0.00001
58 Bend 17 13 18 123.16961 0.00001
59 Bend 19 14 20 122.00039 0.00001
60 Bend 21 3 23 108.03811 0.00002
61 Torsion 1 2 3 4 22.72749 0.00001
62 Torsion 1 2 3 21 -97.77318 0.00001
63 Torsion 1 2 3 23 142.82015 -0.00003
64 Torsion 1 2 12 15 159.45174 -0.00002
65 Torsion 1 2 12 16 -22.78779 -0.00002
66 Torsion 1 6 5 4 4.79854 -0.00004
67 Torsion 1 6 5 11 -172.40444 -0.00004
68 Torsion 1 6 14 19 13.19635 -0.00001
69 Torsion 1 6 14 20 -168.15856 -0.00003
70 Torsion 2 1 6 5 -1.95005 0.00002
71 Torsion 2 1 6 14 -177.17098 -0.00001
72 Torsion 2 1 7 8 -140.70935 0.00001
73 Torsion 2 1 7 9 101.62818 0.00001
74 Torsion 2 1 7 10 -18.25737 -0.00001
75 Torsion 2 3 4 5 -19.20178 -0.00002
76 Torsion 2 3 4 13 161.74472 0.00000
77 Torsion 2 3 21 22 -69.14238 -0.00003
78 Torsion 3 2 1 6 -13.15645 -0.00002
79 Torsion 3 2 1 7 161.65913 0.00002
80 Torsion 3 2 12 15 -14.66401 -0.00002
81 Torsion 3 2 12 16 163.09646 -0.00002
82 Torsion 3 4 5 6 7.33220 0.00005
83 Torsion 3 4 5 11 -175.48821 0.00004
84 Torsion 3 4 13 17 173.41983 -0.00006
85 Torsion 3 4 13 18 -7.38944 -0.00007
86 Torsion 4 3 2 12 -163.37795 0.00000
87 Torsion 4 3 21 22 169.99620 -0.00001
88 Torsion 4 5 6 14 -179.62092 -0.00001
89 Torsion 5 4 3 21 102.95534 0.00000
90 Torsion 5 4 3 23 -139.06305 0.00002
91 Torsion 5 4 13 17 -5.66824 -0.00004
92 Torsion 5 4 13 18 173.52249 -0.00004
93 Torsion 5 6 1 7 -176.78923 0.00000
94 Torsion 5 6 14 19 -162.27882 -0.00004
95 Torsion 5 6 14 20 16.36627 -0.00006
96 Torsion 6 1 2 12 173.50273 -0.00001
97 Torsion 6 1 7 8 33.82419 0.00004
98 Torsion 6 1 7 9 -83.83827 0.00004
99 Torsion 6 1 7 10 156.27617 0.00002
100 Torsion 6 5 4 13 -173.62699 0.00002
101 Torsion 7 1 2 12 -11.68168 0.00002
102 Torsion 7 1 6 14 7.98983 -0.00003
103 Torsion 11 5 4 13 3.55260 0.00002
104 Torsion 11 5 6 14 3.17609 -0.00001
105 Torsion 12 2 3 21 76.12138 0.00000
106 Torsion 12 2 3 23 -43.28529 -0.00003
107 Torsion 13 4 3 21 -76.09816 0.00002
108 Torsion 13 4 3 23 41.88345 0.00005
109 Torsion 22 21 3 23 50.99670 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.90874E-07
Largest S eigenvalue : 5.90487E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.91D-07 9.28D-07 1.02D-06 1.19D-06 2.95D-06 5.90D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 160737.5
Time prior to 1st pass: 160737.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684988
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2613850484 -2.23D+03 7.33D-05 3.36D-04161082.1
d= 0,ls=0.0,diis 2 -960.2614351989 -5.02D-05 1.10D-05 8.14D-06161442.4
d= 0,ls=0.0,diis 3 -960.2614336766 1.52D-06 7.17D-06 2.89D-05161804.4
d= 0,ls=0.0,diis 4 -960.2614363892 -2.71D-06 1.70D-06 1.09D-06162165.2
d= 0,ls=0.0,diis 5 -960.2614364906 -1.01D-07 5.98D-07 1.28D-07162527.4
Total DFT energy = -960.261436490611
One electron energy = -3859.727612326106
Coulomb energy = 1746.972845405549
Exchange-Corr. energy = -120.216962252625
Nuclear repulsion energy = 1272.710292682572
Numeric. integr. density = 125.999947571777
Total iterative time = 1789.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011721D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565131 7 C s 176 0.454898 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142491D+00
MO Center= -1.6D-01, -2.9D+00, 5.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.385569 13 N s 423 -0.260546 18 O s
394 -0.254668 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141741D+00
MO Center= -2.4D+00, 1.3D+00, -3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.383624 12 N s 365 0.262514 16 O s
336 0.252442 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139256D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391196 14 N s 452 0.263233 19 O s
481 0.261572 20 O s 456 0.150918 19 O s
Vector 21 Occ=2.000000D+00 E=-9.629313D-01
MO Center= -1.6D+00, -3.1D-01, -2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.266743 16 O s 336 0.257975 15 O s
394 -0.206344 17 O s 423 0.193956 18 O s
369 -0.190511 16 O s 340 0.184712 15 O s
510 0.172719 21 O s
Vector 22 Occ=2.000000D+00 E=-9.607286D-01
MO Center= -9.0D-01, -1.6D+00, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.289374 18 O s 394 -0.288898 17 O s
398 -0.207140 17 O s 336 -0.205598 15 O s
365 0.205073 16 O s 427 0.204274 18 O s
279 -0.168079 13 N px
Vector 23 Occ=2.000000D+00 E=-9.565875D-01
MO Center= 3.0D+00, 1.2D+00, 5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356482 19 O s 481 0.354891 20 O s
456 -0.255172 19 O s 485 0.249942 20 O s
309 -0.192739 14 N py
Vector 24 Occ=2.000000D+00 E=-9.421786D-01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.460798 21 O s 514 -0.305513 21 O s
64 -0.156431 3 C s 506 0.156289 21 O s
Vector 25 Occ=2.000000D+00 E=-8.113597D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.239894 6 C s 6 0.215356 1 C s
35 0.193315 2 C s 122 0.186346 5 C s
93 0.177686 4 C s
Vector 26 Occ=2.000000D+00 E=-7.507637D-01
MO Center= -3.2D-01, -3.9D-01, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.264151 4 C s 35 -0.206519 2 C s
6 -0.169161 1 C s 122 0.166204 5 C s
Vector 27 Occ=2.000000D+00 E=-7.378510D-01
MO Center= 4.5D-01, 2.7D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.251088 6 C s 35 0.182899 2 C s
93 0.151897 4 C s 315 0.150233 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696317D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295121 7 C s 6 0.220882 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325183D-01
MO Center= 4.0D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207474 13 N s 307 -0.171616 14 N s
122 0.168690 5 C s
Vector 30 Occ=2.000000D+00 E=-6.099036D-01
MO Center= -2.6D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.319024 3 C s 122 0.265029 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747235D-01
MO Center= 1.2D-01, 9.1D-01, -8.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279984 7 C s 6 0.218853 1 C s
278 0.150754 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991066D-01
MO Center= -3.7D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.222360 12 N s 340 0.201020 15 O s
336 0.187170 15 O s 307 0.186087 14 N s
369 0.167782 16 O s 365 0.164160 16 O s
485 -0.158037 20 O s 35 0.157942 2 C s
481 -0.155211 20 O s 151 -0.153996 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903088D-01
MO Center= 1.7D-01, -1.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181216 13 N s 456 -0.168200 19 O s
93 0.163513 4 C s 307 0.162113 14 N s
452 -0.158040 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675202D-01
MO Center= 2.3D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.188158 17 O s 427 0.187454 18 O s
188 0.179001 7 C s 394 0.178986 17 O s
423 0.175778 18 O s 278 -0.172641 13 N s
280 0.168461 13 N py
Vector 35 Occ=2.000000D+00 E=-4.524101D-01
MO Center= -4.4D-01, 1.6D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.170686 7 C s
Vector 36 Occ=2.000000D+00 E=-4.408128D-01
MO Center= 1.2D+00, 3.2D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.393517 7 C s 16 0.253424 1 C py
310 0.230696 14 N pz 14 0.163548 1 C s
101 0.160801 4 C s
Vector 37 Occ=2.000000D+00 E=-4.349013D-01
MO Center= -9.0D-01, -8.1D-01, 1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.227096 13 N pz 252 -0.202950 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.278631D-01
MO Center= 4.9D-01, 7.1D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.198543 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247594D-01
MO Center= 4.2D-01, -2.3D-01, 2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.153657 14 N px
Vector 40 Occ=2.000000D+00 E=-4.224002D-01
MO Center= -2.6D-01, 4.9D-02, -7.9D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.264794 7 C s 340 0.172484 15 O s
250 0.169541 12 N px 16 0.151903 1 C py
Vector 41 Occ=2.000000D+00 E=-4.136659D-01
MO Center= 1.8D-02, -5.7D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.173782 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.090048D-01
MO Center= -1.3D+00, -5.4D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.177302 3 C s 251 -0.164086 12 N py
369 0.151063 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062174D-01
MO Center= 8.3D-01, -6.3D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.146011 14 N py 427 -0.142043 18 O s
456 -0.139240 19 O s
Vector 44 Occ=2.000000D+00 E=-3.839051D-01
MO Center= 6.5D-01, 5.1D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.142690 1 C s 182 -0.142224 7 C py
124 -0.133524 5 C py
Vector 45 Occ=2.000000D+00 E=-3.751025D-01
MO Center= -4.7D-01, 4.0D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147750 3 C py
Vector 46 Occ=2.000000D+00 E=-3.321491D-01
MO Center= 3.3D-01, 2.5D+00, -4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.241098 7 C pz 215 -0.211625 9 H s
179 -0.165369 7 C pz 187 -0.158553 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203836D-01
MO Center= -2.3D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.158282 21 O pz 181 0.151499 7 C px
123 0.151301 5 C px
Vector 48 Occ=2.000000D+00 E=-3.055017D-01
MO Center= 6.0D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205316 1 C py 182 -0.167734 7 C py
188 0.167652 7 C s
Vector 49 Occ=2.000000D+00 E=-2.937317D-01
MO Center= 1.7D-01, 1.3D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179294 7 C px 225 0.170791 10 H s
Vector 50 Occ=2.000000D+00 E=-2.669141D-01
MO Center= -5.3D-01, -4.1D-01, -5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175250 21 O s 511 -0.166173 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490188D-01
MO Center= 3.7D-01, -1.6D-02, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.185588 5 C pz 154 -0.179760 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206112D-01
MO Center= -4.5D-01, 5.1D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.187718 16 O px 370 -0.173977 16 O px
337 -0.161801 15 O px 453 0.160936 19 O px
257 0.159501 12 N s
Vector 53 Occ=2.000000D+00 E=-2.117700D-01
MO Center= -1.1D+00, -9.4D-01, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.207056 17 O py 400 -0.186760 17 O py
339 0.175002 15 O pz 368 -0.173884 16 O pz
425 -0.165636 18 O py 343 0.163106 15 O pz
372 -0.158126 16 O pz 429 -0.152286 18 O py
188 -0.151207 7 C s
Vector 54 Occ=2.000000D+00 E=-2.100103D-01
MO Center= -9.9D-01, -1.3D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.217552 12 N s 188 -0.202250 7 C s
368 0.177524 16 O pz 372 0.165942 16 O pz
44 -0.163270 2 C px 339 -0.162884 15 O pz
45 0.159829 2 C py 343 -0.151135 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078718D-01
MO Center= -4.5D-01, -2.3D+00, 3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.261794 17 O pz 401 0.238204 17 O pz
426 -0.233422 18 O pz 430 -0.211967 18 O pz
44 -0.194692 2 C px 393 0.176348 17 O pz
257 -0.171466 12 N s 422 -0.156475 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.069087D-01
MO Center= 2.2D+00, 6.8D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.262316 14 N s 484 0.261859 20 O pz
488 0.239780 20 O pz 455 -0.201266 19 O pz
188 -0.193050 7 C s 459 -0.187095 19 O pz
480 0.176431 20 O pz 160 -0.170718 6 C px
Vector 57 Occ=2.000000D+00 E=-2.030746D-01
MO Center= 1.6D+00, 9.3D-01, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.209570 19 O pz 459 -0.192032 19 O pz
482 -0.172979 20 O px 484 0.167206 20 O pz
188 -0.166025 7 C s 486 -0.155591 20 O px
483 -0.153716 20 O py 488 0.152605 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.929836D-01
MO Center= -9.8D-01, -9.5D-01, -2.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.190842 18 O py 366 -0.190471 16 O px
429 0.180454 18 O py 370 -0.180171 16 O px
Vector 59 Occ=2.000000D+00 E=-1.904625D-01
MO Center= -1.5D+00, 6.5D-01, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.229154 16 O px 370 -0.223731 16 O px
338 -0.222877 15 O py 342 -0.202981 15 O py
512 -0.163158 21 O py 362 -0.155321 16 O px
516 -0.153191 21 O py 334 -0.152859 15 O py
Vector 60 Occ=2.000000D+00 E=-1.831202D-01
MO Center= -8.2D-02, -1.4D+00, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.197680 13 N px 396 -0.186074 17 O py
400 -0.186073 17 O py 429 0.178820 18 O py
425 0.175479 18 O py 132 0.164300 5 C py
431 0.163570 18 O s 395 -0.161057 17 O px
402 -0.153857 17 O s
Vector 61 Occ=2.000000D+00 E=-1.817705D-01
MO Center= 2.0D+00, 7.6D-01, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.268632 19 O px 457 0.261567 19 O px
483 -0.238162 20 O py 487 -0.211591 20 O py
449 0.182142 19 O px 460 -0.171410 19 O s
317 0.165126 14 N py 479 -0.163497 20 O py
Vector 62 Occ=2.000000D+00 E=-1.745680D-01
MO Center= -3.5D-01, -1.4D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 0.179072 21 O py 38 0.176250 2 C pz
512 0.176142 21 O py 9 0.170169 1 C pz
96 -0.158264 4 C pz 188 0.152657 7 C s
Vector 63 Occ=2.000000D+00 E=-1.097571D-01
MO Center= 1.8D-01, 7.4D-02, 7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219158 6 C pz 158 0.213930 6 C pz
38 -0.195031 2 C pz 42 -0.187631 2 C pz
96 -0.169348 4 C pz 100 -0.164044 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.805456D-02
MO Center= -7.7D-01, 5.9D-02, 3.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.218953 12 N pz 13 0.218156 1 C pz
252 -0.194351 12 N pz 9 0.191269 1 C pz
129 -0.170592 5 C pz 285 0.169289 13 N pz
372 0.166101 16 O pz 227 -0.163209 10 H s
343 0.160367 15 O pz 281 0.152169 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.127403D-02
MO Center= 1.3D+00, -9.2D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.859741 7 C s 16 -0.541686 1 C py
101 -0.341301 4 C s 74 -0.334247 3 C py
14 -0.291210 1 C s 314 0.281249 14 N pz
547 -0.273628 23 H s 310 0.246189 14 N pz
43 0.233294 2 C s 207 0.227144 8 H s
Vector 66 Occ=0.000000D+00 E= 8.354749D-02
MO Center= -7.6D-02, -6.5D-02, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.699806 3 C pz 227 0.686355 10 H s
537 0.673707 22 H s 104 -0.566331 4 C pz
44 0.565488 2 C px 257 0.386810 12 N s
189 0.385086 7 C px 547 -0.354984 23 H s
188 -0.305174 7 C s 289 0.283487 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.798168D-02
MO Center= 1.2D-01, 3.1D+00, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.625319 7 C s 101 -3.770349 4 C s
14 -3.475094 1 C s 16 -3.392824 1 C py
45 -3.280861 2 C py 43 3.032765 2 C s
74 -2.830645 3 C py 44 -2.603005 2 C px
227 -1.897908 10 H s 217 -1.854129 9 H s
Vector 68 Occ=0.000000D+00 E= 1.119940D-01
MO Center= -1.5D+00, 1.3D-01, -2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.919179 7 C s 101 -5.930020 4 C s
14 -5.705294 1 C s 72 -4.825958 3 C s
16 -4.135746 1 C py 547 4.003977 23 H s
73 3.657461 3 C px 102 2.938764 4 C px
45 -2.651502 2 C py 190 -2.629386 7 C py
Vector 69 Occ=0.000000D+00 E= 1.192543D-01
MO Center= -1.6D-01, 1.2D+00, 8.7D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.431711 7 C s 217 3.690450 9 H s
227 -3.088962 10 H s 237 2.674862 11 H s
191 -2.349949 7 C pz 101 2.133766 4 C s
75 -1.883333 3 C pz 131 -1.797774 5 C px
537 -1.786627 22 H s 14 1.734026 1 C s
Vector 70 Occ=0.000000D+00 E= 1.247179D-01
MO Center= 1.7D+00, 2.5D-01, 4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.648987 11 H s 188 4.374319 7 C s
131 -3.932218 5 C px 132 3.051584 5 C py
217 -2.982644 9 H s 207 2.904293 8 H s
103 -2.416005 4 C py 286 -2.359337 13 N s
547 -2.105766 23 H s 45 -1.885336 2 C py
Vector 71 Occ=0.000000D+00 E= 1.373360D-01
MO Center= -1.6D+00, 3.6D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.156376 23 H s 227 3.858772 10 H s
75 -3.668322 3 C pz 188 -2.942065 7 C s
16 2.769264 1 C py 74 2.470047 3 C py
537 -2.401968 22 H s 217 -2.325962 9 H s
104 2.083086 4 C pz 46 1.703303 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407602D-01
MO Center= 4.7D-01, 1.7D+00, -8.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.883989 8 H s 227 -4.855785 10 H s
237 -4.101867 11 H s 547 3.708793 23 H s
189 -3.147310 7 C px 188 2.859830 7 C s
131 2.856396 5 C px 73 2.841249 3 C px
132 -2.262285 5 C py 16 -2.216007 1 C py
Vector 73 Occ=0.000000D+00 E= 1.455269D-01
MO Center= -4.1D-01, 7.2D-01, -7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.687199 9 H s 227 -3.186224 10 H s
191 -2.505804 7 C pz 188 -1.861068 7 C s
17 1.836913 1 C pz 75 1.778359 3 C pz
207 -1.687649 8 H s 46 -1.500095 2 C pz
44 1.433432 2 C px 537 1.389203 22 H s
Vector 74 Occ=0.000000D+00 E= 1.518462D-01
MO Center= 1.7D-01, 1.3D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.081966 7 C s 257 -7.380714 12 N s
44 -6.945954 2 C px 16 -6.071072 1 C py
315 -5.689147 14 N s 43 5.514834 2 C s
14 -4.646269 1 C s 190 -4.269571 7 C py
101 -4.226034 4 C s 45 -3.516226 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668419D-01
MO Center= 2.6D-01, -1.7D+00, 8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.301494 13 N s 103 -9.212691 4 C py
45 -3.882796 2 C py 161 -3.731797 6 C py
237 -2.762318 11 H s 72 2.229542 3 C s
132 2.136763 5 C py 97 2.127794 4 C s
131 2.106849 5 C px 489 2.012516 20 O s
Vector 76 Occ=0.000000D+00 E= 1.781711D-01
MO Center= 9.9D-01, 1.5D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.029774 7 C s 16 9.630719 1 C py
101 8.881207 4 C s 14 8.380893 1 C s
44 5.707850 2 C px 72 5.458653 3 C s
190 5.321914 7 C py 315 -5.203108 14 N s
74 4.572002 3 C py 45 4.380177 2 C py
Vector 77 Occ=0.000000D+00 E= 1.820106D-01
MO Center= -2.9D-01, 2.7D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.960945 7 C s 160 -11.048450 6 C px
16 10.833893 1 C py 257 -9.825197 12 N s
45 8.919541 2 C py 14 8.857074 1 C s
101 8.486067 4 C s 44 -8.373225 2 C px
15 7.960656 1 C px 102 -6.713828 4 C px
Vector 78 Occ=0.000000D+00 E= 1.861908D-01
MO Center= -9.7D-03, 9.0D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.264031 7 C s 16 7.674529 1 C py
44 6.894997 2 C px 101 6.828483 4 C s
14 6.619347 1 C s 45 4.339541 2 C py
190 4.000225 7 C py 17 -3.836683 1 C pz
160 3.701147 6 C px 315 -3.481068 14 N s
Vector 79 Occ=0.000000D+00 E= 1.945047D-01
MO Center= 3.0D-01, 3.5D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.795175 7 C s 14 -11.551333 1 C s
101 -10.789795 4 C s 16 -9.605538 1 C py
190 -7.378167 7 C py 45 -6.985585 2 C py
286 6.838450 13 N s 46 -6.443432 2 C pz
72 -6.438039 3 C s 17 6.349586 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.974998D-01
MO Center= 4.6D-02, 9.3D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.625847 4 C py 16 -3.159049 1 C py
191 2.958422 7 C pz 547 -2.772671 23 H s
460 -2.721218 19 O s 237 -2.720493 11 H s
315 2.594572 14 N s 373 -2.387435 16 O s
207 2.143312 8 H s 227 2.043431 10 H s
Vector 81 Occ=0.000000D+00 E= 2.094269D-01
MO Center= -8.2D-01, 9.0D-01, -6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.792686 3 C px 14 5.324153 1 C s
72 5.205320 3 C s 101 5.173788 4 C s
547 -4.731386 23 H s 207 -4.706607 8 H s
188 -4.106302 7 C s 46 -3.934328 2 C pz
130 3.625527 5 C s 190 3.464769 7 C py
Vector 82 Occ=0.000000D+00 E= 2.158788D-01
MO Center= -1.1D+00, 2.0D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -7.183039 23 H s 73 -7.016939 3 C px
189 -4.242178 7 C px 207 4.106232 8 H s
286 3.973314 13 N s 15 3.686082 1 C px
257 3.640268 12 N s 74 -2.719998 3 C py
160 -2.601220 6 C px 103 2.526676 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174538D-01
MO Center= -5.0D-02, 1.1D+00, 9.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.064717 7 C s 74 10.598611 3 C py
101 9.953353 4 C s 16 9.459115 1 C py
14 8.729974 1 C s 44 6.869477 2 C px
43 -6.072007 2 C s 72 5.608373 3 C s
217 5.078210 9 H s 286 -4.544949 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206415D-01
MO Center= -3.8D-01, 5.5D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.391051 7 C s 14 8.925336 1 C s
101 8.855666 4 C s 102 -8.683874 4 C px
160 -7.890543 6 C px 257 -7.471952 12 N s
72 7.219763 3 C s 45 7.168556 2 C py
16 7.006404 1 C py 315 6.758138 14 N s
Vector 85 Occ=0.000000D+00 E= 2.232170D-01
MO Center= 4.3D-01, 7.9D-01, -7.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.390541 12 N s 44 9.144033 2 C px
188 -7.153597 7 C s 315 -6.723844 14 N s
344 -5.714003 15 O s 160 4.939243 6 C px
227 4.618487 10 H s 489 4.597695 20 O s
15 -3.799215 1 C px 46 3.701006 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.300470D-01
MO Center= 1.4D+00, -7.7D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.337943 11 H s 131 -7.308016 5 C px
132 5.270223 5 C py 103 -5.184971 4 C py
133 -4.931712 5 C pz 73 -4.902568 3 C px
286 -3.613650 13 N s 162 2.993787 6 C pz
130 -2.545765 5 C s 373 2.297891 16 O s
Vector 87 Occ=0.000000D+00 E= 2.359552D-01
MO Center= 4.3D-01, 1.1D+00, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.649164 7 C s 16 -12.745504 1 C py
101 -12.538300 4 C s 14 -12.527173 1 C s
74 -9.450535 3 C py 72 -8.334003 3 C s
190 -8.267647 7 C py 227 8.055838 10 H s
15 -7.251703 1 C px 191 7.149023 7 C pz
Vector 88 Occ=0.000000D+00 E= 2.401966D-01
MO Center= 6.3D-01, 1.7D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.260295 7 C s 237 5.636955 11 H s
131 -5.171074 5 C px 14 -5.091516 1 C s
286 -4.837578 13 N s 45 -4.218392 2 C py
489 4.186622 20 O s 373 -4.134842 16 O s
315 -3.597522 14 N s 101 -3.454400 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443179D-01
MO Center= -4.9D-01, -7.8D-01, 2.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.116210 7 C s 257 7.748143 12 N s
344 -7.314770 15 O s 45 5.232299 2 C py
44 4.907309 2 C px 431 -4.601425 18 O s
101 4.488818 4 C s 14 4.377578 1 C s
16 4.157449 1 C py 258 -4.118602 12 N px
Vector 90 Occ=0.000000D+00 E= 2.475917D-01
MO Center= -5.4D-01, -3.5D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.575176 7 C s 75 12.196477 3 C pz
16 -11.242423 1 C py 74 -8.679195 3 C py
101 -7.286199 4 C s 286 -6.863184 13 N s
46 -6.141373 2 C pz 547 -5.607896 23 H s
14 -5.544371 1 C s 104 -5.501372 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.508953D-01
MO Center= 3.3D-01, -1.4D-01, -3.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.771887 7 C s 45 -17.095400 2 C py
286 -14.104210 13 N s 103 -11.935559 4 C py
101 -10.698732 4 C s 14 -10.382682 1 C s
315 10.361599 14 N s 257 8.788468 12 N s
190 -8.221971 7 C py 161 -6.126105 6 C py
Vector 92 Occ=0.000000D+00 E= 2.578122D-01
MO Center= 1.5D-01, 9.8D-01, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 7.849358 8 H s 16 -7.670659 1 C py
188 7.576577 7 C s 189 -6.403475 7 C px
257 -6.115690 12 N s 46 -5.539858 2 C pz
132 -5.451365 5 C py 44 -4.587727 2 C px
101 -4.467286 4 C s 286 4.400777 13 N s
Vector 93 Occ=0.000000D+00 E= 2.613395D-01
MO Center= 2.2D-01, 1.1D+00, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.562095 7 C s 16 -15.201009 1 C py
74 -8.268469 3 C py 101 -7.945387 4 C s
14 -7.176559 1 C s 227 -6.905857 10 H s
43 6.736351 2 C s 315 -6.406357 14 N s
161 6.332900 6 C py 132 -5.775867 5 C py
Vector 94 Occ=0.000000D+00 E= 2.684756D-01
MO Center= 8.3D-02, 2.6D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.132505 1 C py 373 -7.115138 16 O s
259 6.401967 12 N py 315 -6.297922 14 N s
74 6.169589 3 C py 286 -5.357893 13 N s
103 -5.173244 4 C py 344 4.388704 15 O s
257 4.199125 12 N s 132 4.146169 5 C py
Vector 95 Occ=0.000000D+00 E= 2.742173D-01
MO Center= 4.0D-01, 9.1D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.907446 7 C s 315 9.892395 14 N s
74 7.252694 3 C py 160 -6.291251 6 C px
16 5.910303 1 C py 73 -5.281523 3 C px
43 -5.093884 2 C s 15 4.917309 1 C px
101 4.537799 4 C s 287 -4.452103 13 N px
Vector 96 Occ=0.000000D+00 E= 2.793405D-01
MO Center= 3.3D-01, 7.7D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.643674 7 C s 45 -9.511445 2 C py
16 -9.414362 1 C py 315 -8.311901 14 N s
44 -7.411187 2 C px 14 -7.368475 1 C s
101 -6.849424 4 C s 43 6.516296 2 C s
460 6.276011 19 O s 190 -6.069626 7 C py
Vector 97 Occ=0.000000D+00 E= 2.801402D-01
MO Center= 4.0D-01, -6.8D-02, -9.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.482969 7 C s 315 13.794901 14 N s
257 12.195063 12 N s 160 -11.630252 6 C px
287 8.514979 13 N px 489 -8.031122 20 O s
402 -7.895178 17 O s 131 7.431051 5 C px
102 -6.215966 4 C px 43 -5.679016 2 C s
Vector 98 Occ=0.000000D+00 E= 2.877571D-01
MO Center= 4.0D-01, 6.2D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.982454 6 C py 16 -9.862350 1 C py
315 -8.079242 14 N s 460 7.471871 19 O s
317 -7.442350 14 N py 74 -5.973561 3 C py
132 -5.799901 5 C py 43 5.748738 2 C s
257 -5.210612 12 N s 45 4.634130 2 C py
Vector 99 Occ=0.000000D+00 E= 2.930546D-01
MO Center= -1.7D-01, 3.8D-01, 2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.628306 7 C s 257 10.055401 12 N s
15 8.513191 1 C px 102 -7.640835 4 C px
160 -6.411561 6 C px 344 -6.373676 15 O s
14 6.067584 1 C s 131 5.400694 5 C px
16 5.225713 1 C py 101 4.885190 4 C s
Vector 100 Occ=0.000000D+00 E= 2.992563D-01
MO Center= 1.6D-01, 5.1D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.079017 7 C s 16 10.771857 1 C py
315 8.891585 14 N s 17 8.735358 1 C pz
14 7.745216 1 C s 101 7.204497 4 C s
162 -6.661954 6 C pz 45 5.888199 2 C py
74 5.679903 3 C py 44 5.662322 2 C px
Vector 101 Occ=0.000000D+00 E= 3.002614D-01
MO Center= 1.8D-01, 7.2D-01, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.873601 7 C s 16 -17.325366 1 C py
74 -11.489133 3 C py 257 -11.445182 12 N s
315 -9.963130 14 N s 43 9.751603 2 C s
44 -9.477326 2 C px 161 8.910046 6 C py
101 -8.861607 4 C s 14 -7.092446 1 C s
Vector 102 Occ=0.000000D+00 E= 3.024881D-01
MO Center= -3.3D-02, -3.0D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.812665 7 C s 286 17.645381 13 N s
103 13.798102 4 C py 17 10.293198 1 C pz
14 -9.272860 1 C s 46 -8.582977 2 C pz
44 -8.325413 2 C px 132 -7.648483 5 C py
257 -7.555519 12 N s 431 -7.097804 18 O s
Vector 103 Occ=0.000000D+00 E= 3.106363D-01
MO Center= 3.5D-01, 2.1D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -41.999816 7 C s 14 20.327414 1 C s
101 18.559179 4 C s 16 18.383332 1 C py
44 14.858986 2 C px 72 13.389900 3 C s
45 12.433903 2 C py 190 11.261359 7 C py
315 -9.816290 14 N s 286 -9.192161 13 N s
Vector 104 Occ=0.000000D+00 E= 3.166867D-01
MO Center= 2.4D-01, -1.2D-01, 3.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.481439 7 C s 286 -14.075460 13 N s
74 12.228737 3 C py 402 10.383333 17 O s
287 -9.639623 13 N px 15 9.357265 1 C px
14 9.089262 1 C s 103 -9.075945 4 C py
101 8.393548 4 C s 73 -7.986105 3 C px
Vector 105 Occ=0.000000D+00 E= 3.173758D-01
MO Center= 1.4D-02, 4.5D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.614239 6 C px 315 -21.222552 14 N s
257 20.143840 12 N s 44 19.918579 2 C px
161 10.110101 6 C py 131 -8.356794 5 C px
15 -7.894499 1 C px 45 -7.880601 2 C py
460 7.727638 19 O s 373 -7.659228 16 O s
Vector 106 Occ=0.000000D+00 E= 3.251594D-01
MO Center= -6.3D-01, -8.9D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.402862 2 C px 257 6.213284 12 N s
103 -5.786881 4 C py 132 5.110409 5 C py
162 -4.800526 6 C pz 317 4.647251 14 N py
15 -4.418526 1 C px 161 -4.161226 6 C py
373 -4.091715 16 O s 17 3.942238 1 C pz
Vector 107 Occ=0.000000D+00 E= 3.264940D-01
MO Center= 1.2D-01, 1.2D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.240563 7 C s 45 -18.791676 2 C py
103 -17.680372 4 C py 286 -13.222257 13 N s
101 -12.432242 4 C s 161 -11.726664 6 C py
257 11.003424 12 N s 14 -10.689881 1 C s
17 10.451000 1 C pz 16 -9.600708 1 C py
Vector 108 Occ=0.000000D+00 E= 3.319263D-01
MO Center= -1.8D-01, -2.3D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.510473 7 C s 257 -12.259626 12 N s
44 -8.357017 2 C px 160 -8.068534 6 C px
45 7.649816 2 C py 16 6.930953 1 C py
15 5.976706 1 C px 315 5.948869 14 N s
287 5.785992 13 N px 132 5.413550 5 C py
Vector 109 Occ=0.000000D+00 E= 3.402818D-01
MO Center= -4.5D-02, -8.5D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.049693 7 C s 16 -15.581359 1 C py
101 -13.265591 4 C s 14 -11.331127 1 C s
103 -11.211093 4 C py 257 10.100731 12 N s
45 -9.697354 2 C py 72 -9.037095 3 C s
315 8.977696 14 N s 286 -8.829931 13 N s
Vector 110 Occ=0.000000D+00 E= 3.418678D-01
MO Center= -7.0D-03, -1.4D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -6.999001 12 N s 315 -5.037241 14 N s
44 -4.041881 2 C px 46 -3.272844 2 C pz
287 3.181497 13 N px 102 -3.150221 4 C px
17 2.775982 1 C pz 45 2.671955 2 C py
43 2.534704 2 C s 161 2.416121 6 C py
Vector 111 Occ=0.000000D+00 E= 3.466841D-01
MO Center= 5.7D-02, 1.6D-01, -2.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.137540 7 C s 16 -14.274758 1 C py
286 -12.316729 13 N s 44 -11.461573 2 C px
257 -10.574381 12 N s 101 -8.371051 4 C s
43 8.204092 2 C s 14 -7.155703 1 C s
103 -6.907569 4 C py 45 -6.871869 2 C py
Vector 112 Occ=0.000000D+00 E= 3.518084D-01
MO Center= -1.1D-02, -2.3D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.408904 7 C s 15 -11.914170 1 C px
44 11.340715 2 C px 45 -10.872821 2 C py
160 10.323212 6 C px 257 6.852799 12 N s
103 -5.685783 4 C py 227 5.297293 10 H s
190 -4.953798 7 C py 46 4.934007 2 C pz
Vector 113 Occ=0.000000D+00 E= 3.584178D-01
MO Center= 1.5D-01, 4.7D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.517886 7 C s 45 -8.994739 2 C py
101 -8.474069 4 C s 16 -8.112927 1 C py
286 -7.592361 13 N s 14 -7.508524 1 C s
103 -6.631846 4 C py 44 -5.776047 2 C px
190 -4.925747 7 C py 72 -4.777450 3 C s
Vector 114 Occ=0.000000D+00 E= 3.671440D-01
MO Center= 7.4D-02, 7.5D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.005262 3 C px 16 5.484751 1 C py
162 4.927284 6 C pz 286 -4.638437 13 N s
287 4.223867 13 N px 102 -4.185090 4 C px
17 -3.646256 1 C pz 188 -3.604691 7 C s
132 3.596380 5 C py 431 3.589433 18 O s
Vector 115 Occ=0.000000D+00 E= 3.677090D-01
MO Center= 1.9D-01, 5.6D-02, 7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.661689 7 C s 16 14.088807 1 C py
101 10.184822 4 C s 14 8.760747 1 C s
15 8.741277 1 C px 74 7.887067 3 C py
72 7.007802 3 C s 43 -6.696875 2 C s
160 -5.219800 6 C px 102 -4.889327 4 C px
Vector 116 Occ=0.000000D+00 E= 3.754421D-01
MO Center= -5.0D-01, -2.7D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.183287 7 C s 101 10.985385 4 C s
16 10.030387 1 C py 257 -9.283805 12 N s
14 9.258258 1 C s 286 -8.645304 13 N s
72 8.168856 3 C s 15 6.415603 1 C px
44 -6.080168 2 C px 45 5.933209 2 C py
Vector 117 Occ=0.000000D+00 E= 3.780548D-01
MO Center= -1.2D-01, -4.8D-02, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.741737 7 C s 16 -6.195719 1 C py
315 -4.963918 14 N s 74 -4.786929 3 C py
75 4.710387 3 C pz 101 -4.346373 4 C s
104 -3.775024 4 C pz 72 -3.518365 3 C s
460 3.494586 19 O s 162 3.368429 6 C pz
Vector 118 Occ=0.000000D+00 E= 3.798866D-01
MO Center= 7.3D-01, -9.2D-02, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -41.398048 7 C s 14 18.090112 1 C s
16 17.791682 1 C py 101 17.776580 4 C s
45 12.146674 2 C py 72 11.282864 3 C s
190 9.665342 7 C py 315 -7.940604 14 N s
74 7.513831 3 C py 44 7.171329 2 C px
Vector 119 Occ=0.000000D+00 E= 3.857135D-01
MO Center= -1.7D-01, 1.4D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.991633 7 C s 16 10.056816 1 C py
74 9.493895 3 C py 101 7.935779 4 C s
132 -7.736413 5 C py 315 7.557929 14 N s
46 7.351662 2 C pz 75 -6.177009 3 C pz
287 -6.074343 13 N px 103 5.360253 4 C py
Vector 120 Occ=0.000000D+00 E= 3.958038D-01
MO Center= -2.2D-01, -1.6D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -12.034825 4 C py 188 -11.458991 7 C s
132 11.182653 5 C py 161 -10.294422 6 C py
160 -9.592467 6 C px 16 8.966911 1 C py
74 8.698515 3 C py 257 -8.161794 12 N s
14 7.974600 1 C s 15 7.681936 1 C px
Vector 121 Occ=0.000000D+00 E= 4.010374D-01
MO Center= -3.0D-01, -4.4D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 13.010427 1 C px 188 -11.776483 7 C s
16 10.066761 1 C py 160 -8.968469 6 C px
72 7.175006 3 C s 101 6.437626 4 C s
102 -6.194268 4 C px 257 6.186265 12 N s
44 -5.738026 2 C px 14 5.506440 1 C s
Vector 122 Occ=0.000000D+00 E= 4.095936D-01
MO Center= 5.6D-01, 2.3D-01, -8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.241324 14 N s 45 -8.853946 2 C py
259 8.232051 12 N py 161 -7.542108 6 C py
160 -6.590089 6 C px 373 -5.782629 16 O s
74 5.741441 3 C py 131 5.515196 5 C px
188 5.344602 7 C s 75 -4.947668 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.131354D-01
MO Center= -6.4D-01, -2.8D-02, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.291457 7 C s 46 -6.844916 2 C pz
72 6.592768 3 C s 101 6.224591 4 C s
75 6.176600 3 C pz 14 5.904011 1 C s
287 5.818485 13 N px 102 -5.528440 4 C px
16 4.858580 1 C py 286 -4.566150 13 N s
Vector 124 Occ=0.000000D+00 E= 4.146109D-01
MO Center= 6.3D-01, -5.1D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.468385 7 C s 45 14.908112 2 C py
103 11.479227 4 C py 14 11.199327 1 C s
132 -10.799368 5 C py 101 8.975588 4 C s
161 8.541294 6 C py 317 -8.052216 14 N py
259 -6.970844 12 N py 460 5.597274 19 O s
Vector 125 Occ=0.000000D+00 E= 4.180086D-01
MO Center= 2.6D-01, 2.9D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.617883 7 C s 15 -12.828876 1 C px
257 -11.200401 12 N s 160 7.692336 6 C px
16 -7.636222 1 C py 43 6.688852 2 C s
131 -5.053503 5 C px 316 -4.909668 14 N px
258 -4.906498 12 N px 73 -4.143628 3 C px
Vector 126 Occ=0.000000D+00 E= 4.227275D-01
MO Center= 1.4D-01, 3.0D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.279498 1 C py 287 -10.136154 13 N px
188 9.131210 7 C s 102 8.806986 4 C px
131 -7.205016 5 C px 14 -6.881115 1 C s
431 -6.808849 18 O s 402 5.670485 17 O s
72 -5.601289 3 C s 74 -5.003978 3 C py
Vector 127 Occ=0.000000D+00 E= 4.279684D-01
MO Center= -5.6D-01, 3.6D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.107888 7 C s 257 -8.593066 12 N s
72 7.928677 3 C s 101 7.541215 4 C s
286 -7.481536 13 N s 259 7.106898 12 N py
160 6.447384 6 C px 14 6.291617 1 C s
104 -6.002263 4 C pz 74 5.608377 3 C py
Vector 128 Occ=0.000000D+00 E= 4.317817D-01
MO Center= -5.5D-01, -2.4D-01, 2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.697542 13 N px 188 8.106162 7 C s
45 -5.980173 2 C py 431 -5.514046 18 O s
73 -5.422890 3 C px 102 4.952763 4 C px
315 -4.890869 14 N s 15 4.554122 1 C px
74 4.113686 3 C py 402 3.934669 17 O s
Vector 129 Occ=0.000000D+00 E= 4.335865D-01
MO Center= -2.4D-01, -1.2D+00, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.542995 4 C pz 188 6.222705 7 C s
289 5.804304 13 N pz 132 5.075030 5 C py
46 4.605640 2 C pz 15 -4.505186 1 C px
16 4.431845 1 C py 103 -3.908211 4 C py
44 3.548024 2 C px 161 -3.399288 6 C py
Vector 130 Occ=0.000000D+00 E= 4.406412D-01
MO Center= 4.8D-01, 2.1D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.064997 7 C s 16 -24.260921 1 C py
101 -15.368825 4 C s 43 12.149300 2 C s
14 -11.235740 1 C s 74 -10.718573 3 C py
162 -8.364368 6 C pz 44 -7.840462 2 C px
17 7.377150 1 C pz 45 -6.972581 2 C py
Vector 131 Occ=0.000000D+00 E= 4.473316D-01
MO Center= 4.3D-01, -9.9D-02, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -11.437813 6 C px 44 -11.270144 2 C px
131 10.194244 5 C px 287 9.603863 13 N px
102 -9.454128 4 C px 161 -7.992630 6 C py
73 7.137527 3 C px 74 -6.332675 3 C py
315 5.252607 14 N s 402 -4.865043 17 O s
Vector 132 Occ=0.000000D+00 E= 4.477986D-01
MO Center= 2.5D-01, 5.3D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -21.810899 1 C py 101 -9.469861 4 C s
131 8.832969 5 C px 188 7.579290 7 C s
17 7.271156 1 C pz 161 6.989516 6 C py
44 -6.439123 2 C px 257 -6.183773 12 N s
73 6.102372 3 C px 43 6.089569 2 C s
Vector 133 Occ=0.000000D+00 E= 4.520951D-01
MO Center= -5.5D-01, -1.3D-03, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.067443 7 C s 16 15.122813 1 C py
101 9.360189 4 C s 74 9.271203 3 C py
72 7.428234 3 C s 286 -7.166824 13 N s
14 6.600170 1 C s 104 -5.381225 4 C pz
160 5.272538 6 C px 43 -4.502043 2 C s
Vector 134 Occ=0.000000D+00 E= 4.527838D-01
MO Center= -3.4D-01, 1.3D+00, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.745202 7 C s 44 -9.329425 2 C px
317 -8.417727 14 N py 14 -8.407089 1 C s
15 8.262498 1 C px 259 7.945384 12 N py
344 7.942211 15 O s 132 -7.597583 5 C py
101 -7.388169 4 C s 161 7.122200 6 C py
Vector 135 Occ=0.000000D+00 E= 4.559604D-01
MO Center= 8.1D-01, 4.1D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.259104 7 C s 14 12.475450 1 C s
45 12.303086 2 C py 16 11.636033 1 C py
15 11.547875 1 C px 101 11.340798 4 C s
160 -10.852278 6 C px 316 8.906956 14 N px
17 -7.764904 1 C pz 43 -7.231939 2 C s
Vector 136 Occ=0.000000D+00 E= 4.586116D-01
MO Center= -2.6D-01, -6.5D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.305011 2 C px 160 6.201623 6 C px
15 -6.105599 1 C px 45 -5.491168 2 C py
16 4.609330 1 C py 73 -4.525297 3 C px
188 -4.489861 7 C s 46 4.458052 2 C pz
72 4.414978 3 C s 162 4.354521 6 C pz
Vector 137 Occ=0.000000D+00 E= 4.705514D-01
MO Center= -3.8D-01, 8.5D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.095743 2 C py 46 -11.885031 2 C pz
103 11.426134 4 C py 74 -10.950973 3 C py
17 10.114541 1 C pz 161 9.207050 6 C py
16 -8.774644 1 C py 257 -8.236830 12 N s
132 -8.226926 5 C py 191 -7.909291 7 C pz
Vector 138 Occ=0.000000D+00 E= 4.712974D-01
MO Center= 2.0D-01, 1.3D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -26.113244 7 C s 16 13.887885 1 C py
101 10.924505 4 C s 14 8.510641 1 C s
45 8.373341 2 C py 72 5.699941 3 C s
43 -5.195885 2 C s 97 -5.028117 4 C s
102 -5.024497 4 C px 316 -5.000250 14 N px
Vector 139 Occ=0.000000D+00 E= 4.766739D-01
MO Center= 4.5D-02, -4.4D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.697701 7 C s 16 -11.084158 1 C py
14 -7.815926 1 C s 101 -7.384647 4 C s
44 -7.020798 2 C px 316 -6.945693 14 N px
74 -6.737929 3 C py 132 -6.597837 5 C py
257 -6.538716 12 N s 43 6.151101 2 C s
Vector 140 Occ=0.000000D+00 E= 4.801887D-01
MO Center= 3.5D-01, -6.7D-01, -9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.934716 4 C py 132 -16.392735 5 C py
161 14.255972 6 C py 74 -11.573990 3 C py
317 -10.506680 14 N py 45 8.569663 2 C py
288 -7.365322 13 N py 259 -6.327643 12 N py
489 -5.670374 20 O s 131 -5.266124 5 C px
Vector 141 Occ=0.000000D+00 E= 4.884472D-01
MO Center= -3.7D-01, 1.8D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -9.862775 1 C px 45 8.465021 2 C py
317 8.464764 14 N py 259 -8.291793 12 N py
257 -7.874761 12 N s 161 -7.445818 6 C py
373 5.868869 16 O s 102 5.334308 4 C px
287 -4.933908 13 N px 39 -4.873441 2 C s
Vector 142 Occ=0.000000D+00 E= 4.923009D-01
MO Center= 2.0D-01, -1.1D+00, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.455308 4 C py 288 10.055845 13 N py
74 8.071171 3 C py 132 7.166350 5 C py
431 7.110410 18 O s 44 6.978624 2 C px
97 -6.404370 4 C s 317 6.397985 14 N py
257 -5.947648 12 N s 161 -5.558290 6 C py
Vector 143 Occ=0.000000D+00 E= 4.986425D-01
MO Center= -9.3D-01, 1.0D+00, -2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.289484 1 C px 188 10.998650 7 C s
160 8.735624 6 C px 402 7.225967 17 O s
287 -6.257838 13 N px 191 6.253279 7 C pz
44 6.186143 2 C px 259 -6.121229 12 N py
10 -5.960835 1 C s 102 5.958656 4 C px
Vector 144 Occ=0.000000D+00 E= 5.024257D-01
MO Center= 2.1D-02, -1.1D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.840231 2 C px 287 -12.327253 13 N px
74 10.840666 3 C py 102 10.293098 4 C px
73 -9.127390 3 C px 15 -8.189317 1 C px
431 -6.708318 18 O s 402 6.597616 17 O s
315 6.582304 14 N s 160 6.118708 6 C px
center of mass
--------------
x = 0.05732001 y = -0.02580911 z = 0.03502809
moments of inertia (a.u.)
------------------
3800.899592549258 -132.246580879234 -668.549098524228
-132.246580879234 3567.569012568693 194.544153181324
-668.549098524228 194.544153181324 6619.632856931318
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.381502 -3.227108 -3.227108 6.072714
1 0 1 0 0.833822 -0.976391 -0.976391 2.786605
1 0 0 1 -0.215127 -1.266842 -1.266842 2.318558
2 2 0 0 -104.245840 -864.171736 -864.171736 1624.097632
2 1 1 0 0.144106 -36.952588 -36.952588 74.049283
2 1 0 1 -4.998653 -174.276978 -174.276978 343.555302
2 0 2 0 -102.534421 -939.126457 -939.126457 1775.718493
2 0 1 1 -0.117953 50.977469 50.977469 -102.072890
2 0 0 2 -75.094301 -136.803701 -136.803701 198.513102
Line search:
step= 1.00 grad=-5.5D-06 hess= 7.8D-07 energy= -960.261436 mode=accept
new step= 1.00 predicted energy= -960.261436
--------
Step 31
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.20999854 1.37071148 -0.04655205
2 C 6.0000 -0.99171071 0.69740170 -0.19049583
3 C 6.0000 -1.13770218 -0.78897725 -0.35291905
4 C 6.0000 0.06098267 -1.46539794 0.19418765
5 C 6.0000 1.23451257 -0.82697075 0.39420681
6 C 6.0000 1.34852312 0.56644885 0.23263836
7 C 6.0000 0.33037584 2.84574386 -0.29136434
8 H 1.0000 1.27253816 3.05789844 -0.78986966
9 H 1.0000 0.34087516 3.40198740 0.64667362
10 H 1.0000 -0.50537430 3.20786704 -0.88099846
11 H 1.0000 2.09631038 -1.38446000 0.72792325
12 N 7.0000 -2.22185656 1.38092773 -0.33763465
13 N 7.0000 -0.03830453 -2.85651566 0.50139205
14 N 7.0000 2.64458735 1.10294243 0.46803102
15 O 8.0000 -3.16309917 0.74694055 -0.84133969
16 O 8.0000 -2.35896420 2.53831971 0.05570458
17 O 8.0000 0.96990412 -3.46887691 0.84299726
18 O 8.0000 -1.14588143 -3.37829449 0.42229556
19 O 8.0000 2.78018987 2.30922436 0.67974644
20 O 8.0000 3.60172009 0.32694087 0.47673620
21 O 8.0000 -1.28752742 -1.15571057 -1.72996421
22 H 1.0000 -2.15545804 -0.81707091 -1.97199366
23 H 1.0000 -2.02694697 -1.12520364 0.18505561
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7102926826
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0727137078 2.7866046553 2.3185578438
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261436490611
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.396840 2.590269 -0.087971 0.000059 0.000053 -0.000183
2 C -1.874061 1.317898 -0.359985 -0.000088 0.000030 0.000066
3 C -2.149945 -1.490951 -0.666920 0.000076 -0.000113 -0.000334
4 C 0.115241 -2.769201 0.366961 -0.000096 0.000041 0.000166
5 C 2.332890 -1.562748 0.744943 -0.000078 -0.000082 0.000041
6 C 2.548339 1.070433 0.439623 -0.000063 -0.000023 0.000114
7 C 0.624320 5.377676 -0.550599 -0.000025 0.000040 0.000084
8 H 2.404748 5.778590 -1.492637 0.000031 -0.000014 -0.000030
9 H 0.644161 6.428824 1.222036 0.000025 0.000022 0.000003
10 H -0.955019 6.061990 -1.664846 -0.000018 -0.000006 -0.000001
11 H 3.961452 -2.616250 1.375575 0.000039 -0.000018 -0.000076
12 N -4.198700 2.609575 -0.638037 -0.000105 -0.000341 -0.000118
13 N -0.072385 -5.398032 0.947494 0.000181 -0.000051 0.000006
14 N 4.997545 2.084259 0.884450 0.000021 -0.000222 0.000025
15 O -5.977391 1.411513 -1.589901 0.000175 0.000081 -0.000007
16 O -4.457796 4.796729 0.105266 -0.000057 0.000264 0.000126
17 O 1.832853 -6.555227 1.593034 -0.000118 0.000015 -0.000111
18 O -2.165402 -6.384051 0.798023 0.000006 -0.000021 0.000068
19 O 5.253797 4.363801 1.284535 0.000124 0.000212 -0.000035
20 O 6.806264 0.617829 0.900901 -0.000071 0.000080 0.000029
21 O -2.433074 -2.183976 -3.269158 -0.000127 0.000086 0.000087
22 H -4.073225 -1.544040 -3.726528 0.000089 -0.000068 -0.000021
23 H -3.830374 -2.126327 0.349704 0.000020 0.000035 0.000100
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1101.85 |
----------------------------------------
| WALL | 0.29 | 1103.24 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 31 -960.26143649 -4.7D-06 0.00029 0.00005 0.00351 0.01313 165130.5
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 1.38498 0.00008
2 Stretch 1 6 1.42163 0.00004
3 Stretch 1 7 1.50005 0.00003
4 Stretch 2 3 1.50234 0.00008
5 Stretch 2 12 1.41496 -0.00001
6 Stretch 3 4 1.48112 0.00003
7 Stretch 3 21 1.43290 -0.00006
8 Stretch 3 23 1.09235 0.00002
9 Stretch 4 5 1.35084 -0.00002
10 Stretch 4 13 1.42809 0.00004
11 Stretch 5 6 1.40738 0.00008
12 Stretch 5 11 1.07928 0.00002
13 Stretch 6 14 1.42233 0.00010
14 Stretch 7 8 1.08682 0.00004
15 Stretch 7 9 1.09061 0.00001
16 Stretch 7 10 1.08503 0.00001
17 Stretch 12 15 1.24161 -0.00017
18 Stretch 12 16 1.23007 0.00029
19 Stretch 13 17 1.22807 -0.00013
20 Stretch 13 18 1.22688 0.00000
21 Stretch 14 19 1.23220 0.00022
22 Stretch 14 20 1.23222 -0.00011
23 Stretch 21 22 0.96258 -0.00010
24 Bend 1 2 3 125.20760 -0.00002
25 Bend 1 2 12 122.02596 0.00003
26 Bend 1 6 5 121.18415 0.00001
27 Bend 1 6 14 123.28994 0.00000
28 Bend 1 7 8 109.65624 -0.00002
29 Bend 1 7 9 111.21846 0.00002
30 Bend 1 7 10 110.79696 -0.00001
31 Bend 2 1 6 116.12067 -0.00004
32 Bend 2 1 7 122.05354 0.00003
33 Bend 2 3 4 109.46693 0.00001
34 Bend 2 3 21 111.54797 0.00001
35 Bend 2 3 23 109.29275 -0.00002
36 Bend 2 12 15 117.03840 -0.00004
37 Bend 2 12 16 121.21032 0.00003
38 Bend 3 2 12 112.47083 -0.00001
39 Bend 3 4 5 122.81543 0.00000
40 Bend 3 4 13 117.90883 0.00004
41 Bend 3 21 22 104.23369 0.00005
42 Bend 4 3 21 108.82783 0.00000
43 Bend 4 3 23 109.65408 -0.00002
44 Bend 4 5 6 121.41975 0.00003
45 Bend 4 5 11 119.69226 -0.00001
46 Bend 4 13 17 119.24113 0.00002
47 Bend 4 13 18 117.59211 0.00002
48 Bend 5 4 13 119.27000 -0.00004
49 Bend 5 6 14 115.35785 -0.00001
50 Bend 6 1 7 121.60648 0.00001
51 Bend 6 5 11 118.83071 -0.00002
52 Bend 6 14 19 119.86604 0.00006
53 Bend 6 14 20 118.12712 -0.00002
54 Bend 8 7 9 106.65489 0.00000
55 Bend 8 7 10 110.69074 0.00001
56 Bend 9 7 10 107.73409 0.00000
57 Bend 15 12 16 121.71375 0.00001
58 Bend 17 13 18 123.16174 -0.00003
59 Bend 19 14 20 121.99311 -0.00005
60 Bend 21 3 23 108.02305 0.00002
61 Torsion 1 2 3 4 22.69286 0.00001
62 Torsion 1 2 3 21 -97.81061 0.00000
63 Torsion 1 2 3 23 142.80485 -0.00002
64 Torsion 1 2 12 15 159.45146 -0.00005
65 Torsion 1 2 12 16 -22.74015 -0.00002
66 Torsion 1 6 5 4 4.92427 -0.00001
67 Torsion 1 6 5 11 -172.31415 -0.00003
68 Torsion 1 6 14 19 13.35669 -0.00003
69 Torsion 1 6 14 20 -167.96433 0.00000
70 Torsion 2 1 6 5 -2.03270 0.00001
71 Torsion 2 1 6 14 -177.09977 -0.00001
72 Torsion 2 1 7 8 -141.06852 0.00001
73 Torsion 2 1 7 9 101.21149 0.00001
74 Torsion 2 1 7 10 -18.58901 0.00000
75 Torsion 2 3 4 5 -19.12768 -0.00001
76 Torsion 2 3 4 13 161.75150 0.00001
77 Torsion 2 3 21 22 -68.96737 0.00000
78 Torsion 3 2 1 6 -13.11080 -0.00001
79 Torsion 3 2 1 7 161.58706 0.00000
80 Torsion 3 2 12 15 -14.60744 -0.00004
81 Torsion 3 2 12 16 163.20094 -0.00002
82 Torsion 3 4 5 6 7.20858 0.00001
83 Torsion 3 4 5 11 -175.57638 0.00003
84 Torsion 3 4 13 17 173.57836 -0.00005
85 Torsion 3 4 13 18 -7.21111 -0.00004
86 Torsion 4 3 2 12 -163.47260 0.00001
87 Torsion 4 3 21 22 170.15529 -0.00002
88 Torsion 4 5 6 14 -179.63802 0.00001
89 Torsion 5 4 3 21 103.01933 0.00000
90 Torsion 5 4 3 23 -139.01839 0.00001
91 Torsion 5 4 13 17 -5.57461 -0.00003
92 Torsion 5 4 13 18 173.63591 -0.00002
93 Torsion 5 6 1 7 -176.75626 0.00000
94 Torsion 5 6 14 19 -161.97379 -0.00005
95 Torsion 5 6 14 20 16.70519 -0.00002
96 Torsion 6 1 2 12 173.61173 0.00000
97 Torsion 6 1 7 8 33.34082 0.00001
98 Torsion 6 1 7 9 -84.37917 0.00001
99 Torsion 6 1 7 10 155.82033 0.00000
100 Torsion 6 5 4 13 -173.68206 -0.00001
101 Torsion 7 1 2 12 -11.69040 0.00001
102 Torsion 7 1 6 14 8.17667 -0.00002
103 Torsion 11 5 4 13 3.53298 0.00001
104 Torsion 11 5 6 14 3.12356 -0.00001
105 Torsion 12 2 3 21 76.02393 -0.00001
106 Torsion 12 2 3 23 -43.36061 -0.00002
107 Torsion 13 4 3 21 -76.10149 0.00003
108 Torsion 13 4 3 23 41.86079 0.00004
109 Torsion 22 21 3 23 51.16702 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91536E-07
Largest S eigenvalue : 5.91410E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.92D-07 9.28D-07 1.01D-06 1.19D-06 2.94D-06 5.91D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 163673.6
Time prior to 1st pass: 163673.6
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684988
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2612024311 -2.23D+03 1.42D-04 1.55D-03164035.6
d= 0,ls=0.0,diis 2 -960.2614350204 -2.33D-04 1.67D-05 2.12D-05164396.8
d= 0,ls=0.0,diis 3 -960.2614382870 -3.27D-06 6.82D-06 1.18D-05164758.7
d= 0,ls=0.0,diis 4 -960.2614386469 -3.60D-07 3.56D-06 8.63D-06165120.8
Total DFT energy = -960.261438646892
One electron energy = -3859.840272118885
Coulomb energy = 1747.028520266521
Exchange-Corr. energy = -120.217140278408
Nuclear repulsion energy = 1272.767453483880
Numeric. integr. density = 125.999951006388
Total iterative time = 1447.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011730D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454899 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142455D+00
MO Center= -1.7D-01, -2.9D+00, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.384563 13 N s 423 0.259869 18 O s
394 0.253931 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141743D+00
MO Center= -2.4D+00, 1.3D+00, -3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.382639 12 N s 365 -0.261912 16 O s
336 -0.251610 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139385D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391141 14 N s 452 0.263272 19 O s
481 0.261515 20 O s 456 0.150933 19 O s
Vector 21 Occ=2.000000D+00 E=-9.629209D-01
MO Center= -1.6D+00, -3.2D-01, -2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.266515 16 O s 336 -0.257935 15 O s
394 0.206494 17 O s 423 -0.194075 18 O s
369 0.190505 16 O s 340 -0.184799 15 O s
510 -0.172648 21 O s
Vector 22 Occ=2.000000D+00 E=-9.607128D-01
MO Center= -8.9D-01, -1.6D+00, 2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.289245 18 O s 394 -0.288780 17 O s
398 -0.207089 17 O s 336 -0.205733 15 O s
365 0.205064 16 O s 427 0.204203 18 O s
279 -0.167996 13 N px
Vector 23 Occ=2.000000D+00 E=-9.567532D-01
MO Center= 3.0D+00, 1.2D+00, 5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356457 19 O s 481 0.354990 20 O s
456 -0.254702 19 O s 485 0.249502 20 O s
309 -0.192333 14 N py
Vector 24 Occ=2.000000D+00 E=-9.420735D-01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.460734 21 O s 514 -0.305534 21 O s
64 -0.156480 3 C s 506 0.156271 21 O s
Vector 25 Occ=2.000000D+00 E=-8.114007D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.240013 6 C s 6 -0.215389 1 C s
35 -0.193267 2 C s 122 -0.186369 5 C s
93 -0.177549 4 C s
Vector 26 Occ=2.000000D+00 E=-7.508226D-01
MO Center= -3.2D-01, -3.9D-01, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.263937 4 C s 35 -0.206785 2 C s
6 -0.168992 1 C s 122 0.166370 5 C s
Vector 27 Occ=2.000000D+00 E=-7.378947D-01
MO Center= 4.5D-01, 2.7D-01, 9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.250941 6 C s 35 0.182660 2 C s
93 0.152438 4 C s 315 0.150538 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696634D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295211 7 C s 6 -0.220829 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325371D-01
MO Center= 4.0D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207437 13 N s 307 0.171664 14 N s
122 -0.168751 5 C s
Vector 30 Occ=2.000000D+00 E=-6.099204D-01
MO Center= -2.6D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.319182 3 C s 122 -0.264980 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747518D-01
MO Center= 1.2D-01, 9.1D-01, -8.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279964 7 C s 6 -0.218874 1 C s
278 -0.150790 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991347D-01
MO Center= -3.7D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.222417 12 N s 340 -0.201064 15 O s
336 -0.187207 15 O s 307 -0.186196 14 N s
369 -0.167688 16 O s 365 -0.164053 16 O s
485 0.158279 20 O s 35 -0.158041 2 C s
481 0.155349 20 O s 151 0.153834 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903092D-01
MO Center= 1.8D-01, -1.4D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.181286 13 N s 456 0.168267 19 O s
93 -0.163518 4 C s 307 -0.162224 14 N s
452 0.158160 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675249D-01
MO Center= 2.3D-01, -1.6D+00, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.188024 17 O s 427 0.187458 18 O s
394 0.178836 17 O s 188 0.178305 7 C s
423 0.175797 18 O s 278 -0.172683 13 N s
280 0.168264 13 N py
Vector 35 Occ=2.000000D+00 E=-4.524051D-01
MO Center= -4.2D-01, 1.6D-01, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.166641 7 C s
Vector 36 Occ=2.000000D+00 E=-4.410198D-01
MO Center= 1.2D+00, 3.2D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.402015 7 C s 16 0.258208 1 C py
310 0.229844 14 N pz 14 0.167390 1 C s
101 0.162753 4 C s
Vector 37 Occ=2.000000D+00 E=-4.349205D-01
MO Center= -9.1D-01, -8.1D-01, 9.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.227079 13 N pz 252 -0.203762 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.278327D-01
MO Center= 4.5D-01, 7.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.197536 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247579D-01
MO Center= 4.5D-01, -2.4D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.154697 14 N px
Vector 40 Occ=2.000000D+00 E=-4.223804D-01
MO Center= -2.2D-01, 6.0D-02, -8.9D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.266940 7 C s 340 -0.170781 15 O s
250 -0.169127 12 N px 16 -0.152518 1 C py
Vector 41 Occ=2.000000D+00 E=-4.136383D-01
MO Center= 1.7D-02, -5.7D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.173139 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089918D-01
MO Center= -1.3D+00, -5.3D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.177952 3 C s 251 -0.163955 12 N py
369 0.151747 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062083D-01
MO Center= 8.2D-01, -6.4D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.145555 14 N py 427 0.142606 18 O s
456 0.138250 19 O s
Vector 44 Occ=2.000000D+00 E=-3.839660D-01
MO Center= 6.5D-01, 5.1D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.142593 1 C s 182 -0.142060 7 C py
124 -0.133771 5 C py
Vector 45 Occ=2.000000D+00 E=-3.750517D-01
MO Center= -4.7D-01, 4.2D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147795 3 C py
Vector 46 Occ=2.000000D+00 E=-3.321707D-01
MO Center= 3.2D-01, 2.5D+00, -4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.240765 7 C pz 215 0.211595 9 H s
179 0.165126 7 C pz 187 0.158523 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.204387D-01
MO Center= -1.9D-02, 1.4D-01, -4.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.158229 21 O pz 181 -0.152054 7 C px
123 -0.151093 5 C px
Vector 48 Occ=2.000000D+00 E=-3.055756D-01
MO Center= 5.9D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205007 1 C py 188 0.169442 7 C s
182 -0.167244 7 C py
Vector 49 Occ=2.000000D+00 E=-2.937432D-01
MO Center= 1.7D-01, 1.3D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.179074 7 C px 225 -0.169859 10 H s
Vector 50 Occ=2.000000D+00 E=-2.669300D-01
MO Center= -5.3D-01, -4.0D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175363 21 O s 511 -0.165934 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490468D-01
MO Center= 3.7D-01, -1.7D-02, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.185715 5 C pz 154 0.179904 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.205951D-01
MO Center= -4.4D-01, 5.1D-01, 1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.187357 16 O px 370 -0.173682 16 O px
453 0.161517 19 O px 337 -0.161169 15 O px
257 0.158921 12 N s 457 0.150404 19 O px
Vector 53 Occ=2.000000D+00 E=-2.117375D-01
MO Center= -1.1D+00, -9.2D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.205978 17 O py 400 -0.185765 17 O py
339 0.176323 15 O pz 368 -0.174491 16 O pz
425 -0.165131 18 O py 343 0.164296 15 O pz
372 -0.158712 16 O pz 188 -0.154141 7 C s
429 -0.151839 18 O py
Vector 54 Occ=2.000000D+00 E=-2.099846D-01
MO Center= -9.7D-01, -1.3D-01, -8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.216787 12 N s 188 -0.198642 7 C s
368 0.177007 16 O pz 372 0.165373 16 O pz
44 -0.162511 2 C px 339 -0.161635 15 O pz
45 0.157614 2 C py 343 -0.150032 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078541D-01
MO Center= -4.2D-01, -2.2D+00, 3.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.260130 17 O pz 401 -0.236693 17 O pz
426 0.232474 18 O pz 430 0.211160 18 O pz
44 0.193696 2 C px 393 -0.175219 17 O pz
257 0.172537 12 N s 422 0.155850 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.070083D-01
MO Center= 2.1D+00, 6.1D-01, 4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.260433 20 O pz 315 0.259822 14 N s
488 0.238504 20 O pz 455 -0.199972 19 O pz
188 -0.191160 7 C s 459 -0.186020 19 O pz
480 0.175471 20 O pz 160 -0.169353 6 C px
Vector 57 Occ=2.000000D+00 E=-2.031225D-01
MO Center= 1.6D+00, 9.4D-01, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.209178 19 O pz 459 -0.191614 19 O pz
482 -0.172224 20 O px 484 0.165110 20 O pz
188 -0.162447 7 C s 483 -0.155665 20 O py
486 -0.154892 20 O px 488 0.150625 20 O pz
487 -0.150093 20 O py
Vector 58 Occ=2.000000D+00 E=-1.929070D-01
MO Center= -9.8D-01, -9.5D-01, -1.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.190960 16 O px 425 -0.190362 18 O py
370 0.180663 16 O px 429 -0.180042 18 O py
Vector 59 Occ=2.000000D+00 E=-1.903950D-01
MO Center= -1.5D+00, 6.5D-01, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.228625 16 O px 370 -0.223228 16 O px
338 -0.222764 15 O py 342 -0.202899 15 O py
512 -0.163119 21 O py 362 -0.154974 16 O px
516 -0.153124 21 O py 334 -0.152786 15 O py
Vector 60 Occ=2.000000D+00 E=-1.831557D-01
MO Center= -1.4D-04, -1.3D+00, 1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.195987 13 N px 400 -0.183092 17 O py
396 -0.182935 17 O py 429 0.177752 18 O py
425 0.174516 18 O py 132 0.165173 5 C py
431 0.161692 18 O s 395 -0.158871 17 O px
402 -0.153045 17 O s
Vector 61 Occ=2.000000D+00 E=-1.819518D-01
MO Center= 1.9D+00, 6.6D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.262332 19 O px 457 -0.255245 19 O px
483 0.234207 20 O py 487 0.208179 20 O py
449 -0.177842 19 O px 460 0.166479 19 O s
479 0.160773 20 O py 317 -0.159783 14 N py
Vector 62 Occ=2.000000D+00 E=-1.746300D-01
MO Center= -3.6D-01, -1.5D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.181203 21 O py 512 -0.178334 21 O py
38 -0.175873 2 C pz 9 -0.169808 1 C pz
96 0.157790 4 C pz 188 -0.152592 7 C s
Vector 63 Occ=2.000000D+00 E=-1.096948D-01
MO Center= 1.8D-01, 7.4D-02, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219176 6 C pz 158 -0.213671 6 C pz
38 0.194937 2 C pz 42 0.187711 2 C pz
96 0.169482 4 C pz 100 0.164290 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.801498D-02
MO Center= -7.6D-01, 6.4D-02, 3.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.219306 12 N pz 13 0.218491 1 C pz
252 -0.194598 12 N pz 9 0.191557 1 C pz
129 -0.170508 5 C pz 285 0.168984 13 N pz
372 0.166486 16 O pz 343 0.160574 15 O pz
227 -0.159837 10 H s 281 0.151851 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.128188D-02
MO Center= 1.3D+00, -9.6D-02, 4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.866550 7 C s 16 0.545182 1 C py
101 0.340852 4 C s 74 0.332010 3 C py
14 0.294297 1 C s 314 -0.281021 14 N pz
547 0.273253 23 H s 310 -0.246039 14 N pz
43 -0.232496 2 C s 207 -0.231194 8 H s
Vector 66 Occ=0.000000D+00 E= 8.355696D-02
MO Center= -7.8D-02, -6.3D-02, -8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.697114 3 C pz 227 -0.686335 10 H s
537 -0.672141 22 H s 104 0.566704 4 C pz
44 -0.565672 2 C px 257 -0.392498 12 N s
189 -0.383886 7 C px 547 0.358445 23 H s
188 0.318505 7 C s 289 -0.283417 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.795358D-02
MO Center= 1.1D-01, 3.1D+00, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.742651 7 C s 101 -3.770666 4 C s
14 -3.527829 1 C s 16 -3.446058 1 C py
45 -3.260236 2 C py 43 3.035150 2 C s
74 -2.821285 3 C py 44 -2.591783 2 C px
227 -1.921617 10 H s 217 -1.850922 9 H s
Vector 68 Occ=0.000000D+00 E= 1.120020D-01
MO Center= -1.5D+00, 1.3D-01, -2.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.943128 7 C s 101 5.882600 4 C s
14 5.722115 1 C s 72 4.820697 3 C s
16 4.150139 1 C py 547 -4.019519 23 H s
73 -3.641415 3 C px 102 -2.896589 4 C px
190 2.628657 7 C py 45 2.607779 2 C py
Vector 69 Occ=0.000000D+00 E= 1.192595D-01
MO Center= -1.9D-01, 1.2D+00, -6.5D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.533507 7 C s 217 3.704704 9 H s
227 -3.084776 10 H s 237 2.654766 11 H s
191 -2.368098 7 C pz 101 2.155303 4 C s
75 -1.864056 3 C pz 537 -1.796486 22 H s
131 -1.776814 5 C px 14 1.772078 1 C s
Vector 70 Occ=0.000000D+00 E= 1.246502D-01
MO Center= 1.7D+00, 2.5D-01, 4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.660367 11 H s 188 4.417277 7 C s
131 -3.944328 5 C px 132 3.060026 5 C py
217 -3.019420 9 H s 207 2.934938 8 H s
103 -2.430746 4 C py 286 -2.366325 13 N s
547 -2.080964 23 H s 45 -1.918665 2 C py
Vector 71 Occ=0.000000D+00 E= 1.373854D-01
MO Center= -1.6D+00, 3.1D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.207404 23 H s 227 3.721787 10 H s
75 -3.684036 3 C pz 188 -3.083525 7 C s
16 2.764648 1 C py 74 2.475682 3 C py
537 -2.406702 22 H s 217 -2.263977 9 H s
104 2.099159 4 C pz 46 1.699881 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407401D-01
MO Center= 5.2D-01, 1.7D+00, -8.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.978717 8 H s 227 -4.784021 10 H s
237 -4.063646 11 H s 547 3.659592 23 H s
189 -3.153548 7 C px 188 2.939633 7 C s
131 2.829503 5 C px 73 2.793412 3 C px
132 -2.226792 5 C py 16 -2.194131 1 C py
Vector 73 Occ=0.000000D+00 E= 1.455688D-01
MO Center= -4.4D-01, 7.4D-01, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.692373 9 H s 227 3.283854 10 H s
191 2.513929 7 C pz 17 -1.854406 1 C pz
75 -1.811784 3 C pz 188 1.794358 7 C s
207 1.599346 8 H s 46 1.548760 2 C pz
537 -1.402799 22 H s 44 -1.398220 2 C px
Vector 74 Occ=0.000000D+00 E= 1.518613D-01
MO Center= 1.9D-01, 1.3D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.232474 7 C s 257 7.335008 12 N s
44 6.842603 2 C px 16 6.174477 1 C py
315 5.732327 14 N s 43 -5.525130 2 C s
14 4.718864 1 C s 190 4.297514 7 C py
101 4.230833 4 C s 45 3.508037 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668069D-01
MO Center= 2.6D-01, -1.7D+00, 7.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.292384 13 N s 103 -9.213772 4 C py
45 -3.944807 2 C py 161 -3.707352 6 C py
237 -2.784861 11 H s 72 2.204927 3 C s
97 2.124533 4 C s 132 2.105414 5 C py
131 2.080213 5 C px 489 2.034810 20 O s
Vector 76 Occ=0.000000D+00 E= 1.780746D-01
MO Center= 1.0D+00, 1.4D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.650116 7 C s 16 -9.908091 1 C py
101 -9.036170 4 C s 14 -8.634295 1 C s
44 -5.648424 2 C px 72 -5.595125 3 C s
190 -5.493235 7 C py 315 5.126130 14 N s
74 -4.634690 3 C py 45 -4.550608 2 C py
Vector 77 Occ=0.000000D+00 E= 1.820424D-01
MO Center= -3.4D-01, 2.8D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.099606 7 C s 160 -11.086752 6 C px
16 10.871408 1 C py 257 -9.885395 12 N s
14 8.958284 1 C s 45 8.890726 2 C py
101 8.481935 4 C s 44 -8.403362 2 C px
15 7.906672 1 C px 102 -6.669291 4 C px
Vector 78 Occ=0.000000D+00 E= 1.860371D-01
MO Center= 9.8D-03, 9.0D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.022285 7 C s 16 7.528396 1 C py
44 6.990134 2 C px 101 6.664300 4 C s
14 6.528158 1 C s 45 4.158371 2 C py
17 -3.999358 1 C pz 190 3.906572 7 C py
160 3.817686 6 C px 315 -3.594807 14 N s
Vector 79 Occ=0.000000D+00 E= 1.946297D-01
MO Center= 3.2D-01, 3.5D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.704301 7 C s 14 -11.542565 1 C s
101 -10.677375 4 C s 16 -9.529143 1 C py
190 -7.352844 7 C py 286 6.855082 13 N s
45 -6.802429 2 C py 72 -6.431347 3 C s
46 -6.431003 2 C pz 17 6.332921 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.974351D-01
MO Center= 5.6D-02, 9.1D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.584146 4 C py 16 3.350315 1 C py
191 -2.956294 7 C pz 547 2.760518 23 H s
237 2.760468 11 H s 460 2.659718 19 O s
315 -2.517934 14 N s 373 2.422504 16 O s
207 -2.153120 8 H s 227 -2.004675 10 H s
Vector 81 Occ=0.000000D+00 E= 2.095751D-01
MO Center= -8.3D-01, 9.0D-01, -6.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.810627 3 C px 14 -5.109611 1 C s
72 -5.058109 3 C s 101 -4.921905 4 C s
547 4.796182 23 H s 207 4.672072 8 H s
46 3.968149 2 C pz 130 -3.544639 5 C s
188 3.534470 7 C s 189 -3.390039 7 C px
Vector 82 Occ=0.000000D+00 E= 2.159409D-01
MO Center= -1.1D+00, 2.4D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -7.125737 23 H s 73 -6.920683 3 C px
189 -4.372698 7 C px 207 4.139693 8 H s
286 3.933105 13 N s 15 3.792264 1 C px
257 3.649086 12 N s 74 -2.659568 3 C py
160 -2.645243 6 C px 103 2.533652 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174507D-01
MO Center= -8.5D-02, 9.7D-01, 8.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.644123 7 C s 74 -10.559772 3 C py
101 -9.713968 4 C s 16 -9.299698 1 C py
14 -8.601977 1 C s 44 -7.027789 2 C px
43 5.912056 2 C s 72 -5.473502 3 C s
217 -5.061523 9 H s 286 4.518630 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206167D-01
MO Center= -3.5D-01, 6.9D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.343364 7 C s 14 -9.187467 1 C s
101 -9.059697 4 C s 102 8.494673 4 C px
160 7.725977 6 C px 16 -7.332003 1 C py
72 -7.318384 3 C s 257 7.124988 12 N s
45 -7.063110 2 C py 315 -6.430537 14 N s
Vector 85 Occ=0.000000D+00 E= 2.231672D-01
MO Center= 4.2D-01, 7.3D-01, -6.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.695058 12 N s 44 9.166502 2 C px
315 -7.001348 14 N s 188 -6.280243 7 C s
344 -5.762104 15 O s 160 5.124911 6 C px
489 4.700516 20 O s 227 4.563078 10 H s
15 -3.844940 1 C px 102 3.783252 4 C px
Vector 86 Occ=0.000000D+00 E= 2.298795D-01
MO Center= 1.4D+00, -7.6D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.364092 11 H s 131 7.357579 5 C px
132 -5.227834 5 C py 103 5.154849 4 C py
133 5.014406 5 C pz 73 4.938183 3 C px
286 3.625860 13 N s 162 -3.080042 6 C pz
130 2.621246 5 C s 45 2.369945 2 C py
Vector 87 Occ=0.000000D+00 E= 2.359404D-01
MO Center= 4.4D-01, 1.1D+00, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.997863 7 C s 16 -13.024368 1 C py
14 -12.660382 1 C s 101 -12.572294 4 C s
74 -9.514708 3 C py 72 -8.386735 3 C s
190 -8.242980 7 C py 227 7.892541 10 H s
191 7.292805 7 C pz 15 -7.082225 1 C px
Vector 88 Occ=0.000000D+00 E= 2.400855D-01
MO Center= 6.4D-01, 1.7D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.295942 7 C s 237 -5.549014 11 H s
131 5.090915 5 C px 14 5.084365 1 C s
286 4.924242 13 N s 45 4.317764 2 C py
489 -4.174146 20 O s 373 4.137169 16 O s
315 3.603667 14 N s 101 3.429815 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443060D-01
MO Center= -5.0D-01, -7.8D-01, 2.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.026326 7 C s 257 7.787441 12 N s
344 -7.303003 15 O s 45 5.122305 2 C py
44 4.904257 2 C px 431 -4.582652 18 O s
101 4.422670 4 C s 14 4.336128 1 C s
16 4.146978 1 C py 258 -4.124865 12 N px
Vector 90 Occ=0.000000D+00 E= 2.475936D-01
MO Center= -5.3D-01, -3.7D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.001845 7 C s 75 -12.193669 3 C pz
16 11.202075 1 C py 74 8.532586 3 C py
101 7.371545 4 C s 286 7.126655 13 N s
46 6.193797 2 C pz 14 5.719705 1 C s
103 5.667048 4 C py 547 5.576743 23 H s
Vector 91 Occ=0.000000D+00 E= 2.508971D-01
MO Center= 3.4D-01, -1.4D-01, -4.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.461184 7 C s 45 -16.980329 2 C py
286 -13.917666 13 N s 103 -11.814817 4 C py
315 10.587867 14 N s 101 -10.471103 4 C s
14 -10.300693 1 C s 257 8.743021 12 N s
190 -8.166674 7 C py 161 -6.178250 6 C py
Vector 92 Occ=0.000000D+00 E= 2.577651D-01
MO Center= 1.9D-01, 9.8D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.889923 8 H s 16 7.750736 1 C py
188 -7.243269 7 C s 189 6.522739 7 C px
257 6.067316 12 N s 132 5.638624 5 C py
46 5.509265 2 C pz 286 -4.723502 13 N s
44 4.548894 2 C px 101 4.358458 4 C s
Vector 93 Occ=0.000000D+00 E= 2.615738D-01
MO Center= 2.1D-01, 1.1D+00, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.264729 7 C s 16 -14.916067 1 C py
74 -8.057394 3 C py 101 -7.683030 4 C s
14 -7.064588 1 C s 227 -6.814398 10 H s
43 6.574315 2 C s 315 -6.343939 14 N s
161 6.150177 6 C py 132 -5.594734 5 C py
Vector 94 Occ=0.000000D+00 E= 2.686341D-01
MO Center= 7.0D-02, 2.8D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.657535 1 C py 373 -7.112960 16 O s
74 6.385410 3 C py 259 6.344637 12 N py
315 -6.093178 14 N s 286 -5.334443 13 N s
103 -5.168326 4 C py 257 4.428226 12 N s
344 4.285351 15 O s 132 4.260641 5 C py
Vector 95 Occ=0.000000D+00 E= 2.740252D-01
MO Center= 3.8D-01, 9.0D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.872456 7 C s 315 9.790919 14 N s
74 7.298989 3 C py 160 -6.362799 6 C px
16 5.941532 1 C py 73 -5.200059 3 C px
15 5.033016 1 C px 43 -5.021071 2 C s
101 4.511076 4 C s 287 -4.407101 13 N px
Vector 96 Occ=0.000000D+00 E= 2.794057D-01
MO Center= 2.6D-01, 8.3D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.579307 7 C s 315 -11.257500 14 N s
16 -10.672553 1 C py 45 -10.126869 2 C py
14 -8.405368 1 C s 44 -7.922084 2 C px
43 7.670831 2 C s 101 -7.407460 4 C s
190 -6.534043 7 C py 460 6.215526 19 O s
Vector 97 Occ=0.000000D+00 E= 2.800701D-01
MO Center= 4.9D-01, -1.2D-01, 8.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.989347 14 N s 257 11.303466 12 N s
160 -10.969483 6 C px 188 -10.375846 7 C s
287 9.018597 13 N px 402 -8.429345 17 O s
489 -8.418924 20 O s 131 8.021570 5 C px
102 -6.272976 4 C px 15 5.608917 1 C px
Vector 98 Occ=0.000000D+00 E= 2.873765D-01
MO Center= 4.1D-01, 6.2D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -10.750287 6 C py 16 9.260940 1 C py
315 7.574941 14 N s 317 7.359873 14 N py
460 -7.326330 19 O s 74 5.675535 3 C py
132 5.621994 5 C py 43 -5.340636 2 C s
45 -4.798358 2 C py 257 4.762767 12 N s
Vector 99 Occ=0.000000D+00 E= 2.931309D-01
MO Center= -1.8D-01, 3.8D-01, 3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.131908 7 C s 257 9.923417 12 N s
15 8.407496 1 C px 102 -7.561698 4 C px
344 -6.393746 15 O s 160 -6.329799 6 C px
14 5.889511 1 C s 131 5.431973 5 C px
16 5.045091 1 C py 73 4.794494 3 C px
Vector 100 Occ=0.000000D+00 E= 2.991675D-01
MO Center= 1.7D-01, 4.6D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.049863 7 C s 16 10.166283 1 C py
17 8.636272 1 C pz 315 8.598862 14 N s
14 7.402940 1 C s 101 6.747014 4 C s
162 -6.573946 6 C pz 45 5.890161 2 C py
191 -5.465546 7 C pz 44 5.260392 2 C px
Vector 101 Occ=0.000000D+00 E= 3.004521D-01
MO Center= 1.7D-01, 7.9D-01, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.780675 7 C s 16 18.165078 1 C py
257 11.982974 12 N s 74 11.785899 3 C py
315 10.336658 14 N s 43 -10.080768 2 C s
44 10.035656 2 C px 101 9.437018 4 C s
161 -9.222498 6 C py 14 7.909161 1 C s
Vector 102 Occ=0.000000D+00 E= 3.024555D-01
MO Center= -1.9D-02, -3.1D-01, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 17.619112 13 N s 188 17.557250 7 C s
103 13.634037 4 C py 17 10.488991 1 C pz
14 -8.845492 1 C s 46 -8.606337 2 C pz
44 -7.879644 2 C px 132 -7.365592 5 C py
257 -7.115095 12 N s 431 -6.933460 18 O s
Vector 103 Occ=0.000000D+00 E= 3.104198D-01
MO Center= 3.4D-01, 2.0D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.062767 7 C s 14 20.445772 1 C s
101 18.364888 4 C s 16 18.318004 1 C py
44 14.360178 2 C px 72 13.371340 3 C s
45 12.540333 2 C py 190 11.274141 7 C py
315 -9.505965 14 N s 286 -9.500901 13 N s
Vector 104 Occ=0.000000D+00 E= 3.166895D-01
MO Center= 2.9D-01, -1.3D-01, 4.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.282543 7 C s 286 14.510969 13 N s
74 -11.612656 3 C py 402 -10.303909 17 O s
15 -10.089193 1 C px 103 9.475986 4 C py
287 9.230976 13 N px 14 -9.084417 1 C s
160 8.996537 6 C px 101 -8.083325 4 C s
Vector 105 Occ=0.000000D+00 E= 3.174029D-01
MO Center= -3.6D-02, 4.6D-01, 1.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -20.926510 6 C px 315 20.686731 14 N s
44 -20.096932 2 C px 257 -20.017912 12 N s
161 -10.198565 6 C py 131 8.576046 5 C px
373 8.163824 16 O s 460 -7.681402 19 O s
45 7.505819 2 C py 74 -7.298216 3 C py
Vector 106 Occ=0.000000D+00 E= 3.248929D-01
MO Center= -6.3D-01, -9.7D-02, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -6.649764 12 N s 44 -6.631466 2 C px
103 6.396357 4 C py 132 -5.158675 5 C py
162 5.008411 6 C pz 317 -4.774480 14 N py
15 4.700039 1 C px 161 4.388500 6 C py
373 4.324494 16 O s 17 -4.305781 1 C pz
Vector 107 Occ=0.000000D+00 E= 3.264946D-01
MO Center= 1.2D-01, 8.5D-02, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.996194 7 C s 45 -18.395318 2 C py
103 -17.640028 4 C py 286 -13.357028 13 N s
101 -12.229291 4 C s 161 -11.811875 6 C py
14 -10.603297 1 C s 17 10.577780 1 C pz
257 10.450524 12 N s 16 -9.593313 1 C py
Vector 108 Occ=0.000000D+00 E= 3.318952D-01
MO Center= -1.9D-01, -2.2D-01, 7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.699725 7 C s 257 -12.497135 12 N s
44 -8.512545 2 C px 160 -8.056045 6 C px
45 7.818088 2 C py 16 6.954500 1 C py
15 6.028753 1 C px 315 5.792745 14 N s
287 5.721870 13 N px 132 5.331818 5 C py
Vector 109 Occ=0.000000D+00 E= 3.404077D-01
MO Center= -3.9D-02, -8.5D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.042782 7 C s 16 15.611206 1 C py
101 13.121790 4 C s 14 11.310014 1 C s
103 11.178959 4 C py 257 -9.887448 12 N s
45 9.555993 2 C py 72 8.969839 3 C s
315 -8.758284 14 N s 286 8.741783 13 N s
Vector 110 Occ=0.000000D+00 E= 3.419338D-01
MO Center= 2.5D-02, -1.8D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -7.374713 12 N s 315 -4.904455 14 N s
44 -4.113079 2 C px 102 -3.499792 4 C px
45 3.493942 2 C py 287 3.322691 13 N px
46 -3.237813 2 C pz 17 2.547985 1 C pz
286 2.471289 13 N s 161 2.327632 6 C py
Vector 111 Occ=0.000000D+00 E= 3.468501D-01
MO Center= 7.5D-03, 1.6D-01, -6.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.511908 7 C s 16 14.214444 1 C py
44 12.056531 2 C px 286 11.974174 13 N s
257 11.225298 12 N s 43 -8.126233 2 C s
101 8.062594 4 C s 14 6.936700 1 C s
103 6.482667 4 C py 344 -6.325763 15 O s
Vector 112 Occ=0.000000D+00 E= 3.518809D-01
MO Center= -1.2D-02, -1.8D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.867584 7 C s 15 -11.821238 1 C px
44 10.969441 2 C px 45 -10.832686 2 C py
160 10.425995 6 C px 257 6.330786 12 N s
103 -5.621494 4 C py 227 5.261328 10 H s
190 -4.968937 7 C py 46 4.861628 2 C pz
Vector 113 Occ=0.000000D+00 E= 3.585717D-01
MO Center= 1.8D-01, 4.9D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.225369 7 C s 45 9.246316 2 C py
101 8.627101 4 C s 16 8.462529 1 C py
14 7.758092 1 C s 286 7.663378 13 N s
103 6.827835 4 C py 44 5.895797 2 C px
190 5.124134 7 C py 72 4.878093 3 C s
Vector 114 Occ=0.000000D+00 E= 3.671813D-01
MO Center= 4.4D-02, 6.8D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.002832 3 C px 16 -5.354756 1 C py
162 -4.801801 6 C pz 286 4.768451 13 N s
287 -4.262289 13 N px 102 4.164933 4 C px
132 -3.688936 5 C py 431 -3.631398 18 O s
17 3.471718 1 C pz 188 3.446090 7 C s
Vector 115 Occ=0.000000D+00 E= 3.677244D-01
MO Center= 1.9D-01, 5.4D-02, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.446544 7 C s 16 -13.960873 1 C py
101 -9.982851 4 C s 15 -8.737822 1 C px
14 -8.665797 1 C s 74 -7.895374 3 C py
72 -6.932097 3 C s 43 6.606428 2 C s
160 5.248957 6 C px 102 4.755971 4 C px
Vector 116 Occ=0.000000D+00 E= 3.756214D-01
MO Center= -4.9D-01, -3.3D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.198829 7 C s 101 11.764751 4 C s
16 10.992212 1 C py 14 10.106490 1 C s
257 -9.646132 12 N s 286 -8.850570 13 N s
72 8.734953 3 C s 45 6.507619 2 C py
15 6.416101 1 C px 44 -5.810453 2 C px
Vector 117 Occ=0.000000D+00 E= 3.779043D-01
MO Center= -1.1D-02, -5.8D-02, 3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.382135 14 N s 75 4.233477 3 C pz
188 4.082833 7 C s 16 -3.976777 1 C py
104 -3.789161 4 C pz 74 -3.781298 3 C py
17 -3.756305 1 C pz 162 3.661361 6 C pz
460 3.572252 19 O s 161 3.287465 6 C py
Vector 118 Occ=0.000000D+00 E= 3.798950D-01
MO Center= 6.2D-01, -4.1D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.458996 7 C s 16 -18.116507 1 C py
14 -17.943574 1 C s 101 -17.642674 4 C s
45 -11.438406 2 C py 72 -11.296657 3 C s
190 -9.556608 7 C py 74 -7.928901 3 C py
44 -7.732533 2 C px 315 7.297234 14 N s
Vector 119 Occ=0.000000D+00 E= 3.855521D-01
MO Center= -1.9D-01, 1.5D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.030416 7 C s 16 -9.660612 1 C py
74 -9.301160 3 C py 315 -7.793847 14 N s
132 7.662111 5 C py 101 -7.529017 4 C s
46 -7.138390 2 C pz 287 6.240490 13 N px
75 6.146925 3 C pz 103 -5.255323 4 C py
Vector 120 Occ=0.000000D+00 E= 3.957479D-01
MO Center= -1.8D-01, -1.5D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -12.000893 4 C py 188 -11.297730 7 C s
132 11.089701 5 C py 161 -10.130676 6 C py
160 -9.079908 6 C px 16 8.720094 1 C py
74 8.549430 3 C py 257 -8.256107 12 N s
14 7.898947 1 C s 15 7.079544 1 C px
Vector 121 Occ=0.000000D+00 E= 4.010845D-01
MO Center= -2.9D-01, -4.6D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -13.154039 1 C px 188 12.406096 7 C s
16 -10.518313 1 C py 160 9.204230 6 C px
72 -7.493199 3 C s 101 -6.805138 4 C s
102 6.309108 4 C px 44 5.974037 2 C px
14 -5.946310 1 C s 257 -5.583580 12 N s
Vector 122 Occ=0.000000D+00 E= 4.097152D-01
MO Center= 6.1D-01, 2.3D-01, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.176939 14 N s 45 -8.432393 2 C py
259 8.149568 12 N py 161 -7.566499 6 C py
160 -6.818923 6 C px 373 -5.811031 16 O s
131 5.676280 5 C px 74 5.587206 3 C py
16 4.837022 1 C py 75 -4.761688 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.130609D-01
MO Center= -5.6D-01, -3.7D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.528483 7 C s 101 -7.084495 4 C s
14 -7.035987 1 C s 72 -6.956648 3 C s
46 6.743649 2 C pz 75 -6.355735 3 C pz
287 -5.646002 13 N px 102 5.628040 4 C px
16 -5.528895 1 C py 45 -4.830858 2 C py
Vector 124 Occ=0.000000D+00 E= 4.147074D-01
MO Center= 5.3D-01, -5.1D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.615244 7 C s 45 -14.752862 2 C py
103 -11.265991 4 C py 14 -10.821039 1 C s
132 10.778550 5 C py 161 -8.827540 6 C py
101 -8.433999 4 C s 317 8.322912 14 N py
259 7.321409 12 N py 460 -5.775793 19 O s
Vector 125 Occ=0.000000D+00 E= 4.180613D-01
MO Center= 2.3D-01, 3.1D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.788969 7 C s 15 -12.703707 1 C px
257 -11.306751 12 N s 160 7.714690 6 C px
16 -7.542747 1 C py 43 6.714721 2 C s
258 -4.981378 12 N px 316 -4.901968 14 N px
131 -4.779916 5 C px 73 -4.028509 3 C px
Vector 126 Occ=0.000000D+00 E= 4.227457D-01
MO Center= 1.4D-01, 2.9D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.416693 1 C py 287 -10.237322 13 N px
102 8.720970 4 C px 188 8.624371 7 C s
131 -7.319619 5 C px 431 -6.852060 18 O s
14 -6.667590 1 C s 402 5.755798 17 O s
72 -5.335133 3 C s 74 -4.839117 3 C py
Vector 127 Occ=0.000000D+00 E= 4.278243D-01
MO Center= -5.8D-01, 3.9D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.026339 7 C s 257 -8.438749 12 N s
72 8.240072 3 C s 101 7.843172 4 C s
286 -7.559915 13 N s 259 7.067631 12 N py
14 6.685399 1 C s 160 6.048890 6 C px
104 -5.891592 4 C pz 74 5.868389 3 C py
Vector 128 Occ=0.000000D+00 E= 4.318731D-01
MO Center= -5.4D-01, -2.5D-01, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.747899 13 N px 188 8.433647 7 C s
45 -6.031590 2 C py 431 -5.575260 18 O s
73 -5.535118 3 C px 102 4.954712 4 C px
315 -4.900088 14 N s 74 4.128721 3 C py
15 4.091841 1 C px 402 3.942888 17 O s
Vector 129 Occ=0.000000D+00 E= 4.336372D-01
MO Center= -2.5D-01, -1.3D+00, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.481981 4 C pz 188 5.828807 7 C s
289 5.792607 13 N pz 132 5.120429 5 C py
15 -5.003507 1 C px 46 4.667496 2 C pz
16 4.303811 1 C py 44 3.862964 2 C px
103 -3.715520 4 C py 317 3.546133 14 N py
Vector 130 Occ=0.000000D+00 E= 4.404805D-01
MO Center= 4.9D-01, 1.9D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.676099 7 C s 16 -24.297641 1 C py
101 -15.095211 4 C s 43 12.085020 2 C s
14 -11.116666 1 C s 74 -10.621373 3 C py
162 -8.395481 6 C pz 44 -7.629358 2 C px
17 7.557161 1 C pz 131 6.954450 5 C px
Vector 131 Occ=0.000000D+00 E= 4.472264D-01
MO Center= 4.9D-01, -3.5D-02, 2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.487036 2 C px 160 11.969288 6 C px
131 -11.051449 5 C px 287 -9.579068 13 N px
102 9.219224 4 C px 73 -8.171928 3 C px
74 6.719560 3 C py 161 6.424016 6 C py
15 -5.478612 1 C px 188 -5.477000 7 C s
Vector 132 Occ=0.000000D+00 E= 4.480699D-01
MO Center= 2.1D-01, 5.4D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -21.983716 1 C py 101 -9.151151 4 C s
161 8.138490 6 C py 17 7.484465 1 C pz
188 7.272072 7 C s 131 7.260499 5 C px
43 5.888976 2 C s 14 -5.358978 1 C s
257 -5.198448 12 N s 73 5.099187 3 C px
Vector 133 Occ=0.000000D+00 E= 4.520073D-01
MO Center= -4.9D-01, 2.9D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.207779 7 C s 16 15.194278 1 C py
101 9.292852 4 C s 74 8.810144 3 C py
72 7.225595 3 C s 286 -6.849195 13 N s
14 6.463380 1 C s 104 -4.962173 4 C pz
131 -4.958157 5 C px 160 4.871746 6 C px
Vector 134 Occ=0.000000D+00 E= 4.523427D-01
MO Center= -3.7D-01, 1.1D+00, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.112029 7 C s 44 8.665658 2 C px
317 8.526700 14 N py 14 8.520554 1 C s
15 -7.994878 1 C px 344 -7.619946 15 O s
101 7.599201 4 C s 259 -7.539571 12 N py
16 7.287993 1 C py 132 7.092311 5 C py
Vector 135 Occ=0.000000D+00 E= 4.561422D-01
MO Center= 8.2D-01, 3.2D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.001769 7 C s 45 12.965666 2 C py
14 12.269546 1 C s 160 -11.169004 6 C px
15 10.916019 1 C px 101 10.673374 4 C s
16 10.459072 1 C py 316 8.961925 14 N px
17 -7.712144 1 C pz 43 -6.965907 2 C s
Vector 136 Occ=0.000000D+00 E= 4.585750D-01
MO Center= -3.2D-01, -6.5D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.015329 2 C px 160 -5.462595 6 C px
15 5.444038 1 C px 188 5.271801 7 C s
45 4.974787 2 C py 16 -4.808380 1 C py
46 -4.698691 2 C pz 73 4.629291 3 C px
162 -4.539215 6 C pz 72 -4.496147 3 C s
Vector 137 Occ=0.000000D+00 E= 4.705469D-01
MO Center= -4.6D-01, 8.5D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.488603 2 C py 46 -11.940703 2 C pz
103 11.466837 4 C py 74 -10.738466 3 C py
17 10.084539 1 C pz 161 9.233719 6 C py
257 -8.316005 12 N s 132 -8.233671 5 C py
191 -8.026299 7 C pz 16 -7.983657 1 C py
Vector 138 Occ=0.000000D+00 E= 4.713236D-01
MO Center= 2.7D-01, 1.5D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.502753 7 C s 16 14.557830 1 C py
101 10.721341 4 C s 14 8.288781 1 C s
45 6.886000 2 C py 72 5.661232 3 C s
43 -5.494847 2 C s 75 -5.198278 3 C pz
316 -5.098741 14 N px 102 -5.012863 4 C px
Vector 139 Occ=0.000000D+00 E= 4.765530D-01
MO Center= 3.1D-02, -4.4D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.998671 7 C s 16 11.101427 1 C py
14 7.951036 1 C s 101 7.443944 4 C s
44 7.127659 2 C px 316 6.863586 14 N px
74 6.597408 3 C py 132 6.492429 5 C py
257 6.274995 12 N s 43 -6.053756 2 C s
Vector 140 Occ=0.000000D+00 E= 4.802586D-01
MO Center= 3.5D-01, -6.8D-01, -8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.914808 4 C py 132 -16.396572 5 C py
161 14.247880 6 C py 74 -11.601732 3 C py
317 -10.307789 14 N py 45 8.574681 2 C py
288 -7.373887 13 N py 259 -6.339688 12 N py
489 -5.530804 20 O s 131 -5.319773 5 C px
Vector 141 Occ=0.000000D+00 E= 4.885073D-01
MO Center= -3.6D-01, 1.6D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -10.074350 1 C px 45 8.595432 2 C py
317 8.434649 14 N py 259 -8.392814 12 N py
257 -7.883235 12 N s 161 -7.403781 6 C py
373 5.848737 16 O s 102 5.444198 4 C px
287 -5.115444 13 N px 74 -4.953613 3 C py
Vector 142 Occ=0.000000D+00 E= 4.923419D-01
MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.268720 4 C py 288 -9.989739 13 N py
74 -7.937430 3 C py 44 -7.068607 2 C px
132 -7.037983 5 C py 431 -6.964231 18 O s
317 -6.520641 14 N py 257 6.371653 12 N s
97 6.320905 4 C s 161 5.559499 6 C py
Vector 143 Occ=0.000000D+00 E= 4.988338D-01
MO Center= -9.2D-01, 1.0D+00, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.177265 1 C px 188 -10.808912 7 C s
160 -8.752162 6 C px 402 -7.459902 17 O s
287 6.578175 13 N px 44 -6.480227 2 C px
191 -6.295941 7 C pz 102 -6.104371 4 C px
259 6.075600 12 N py 10 5.966439 1 C s
Vector 144 Occ=0.000000D+00 E= 5.025041D-01
MO Center= 3.9D-02, -1.3D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.501928 2 C px 287 12.176601 13 N px
74 -10.782247 3 C py 102 -10.203275 4 C px
73 9.154168 3 C px 15 7.855837 1 C px
431 6.684543 18 O s 315 -6.452378 14 N s
402 -6.434532 17 O s 160 -5.951918 6 C px
center of mass
--------------
x = 0.05764899 y = -0.02569585 z = 0.03525207
moments of inertia (a.u.)
------------------
3801.236564831522 -131.486299180173 -669.418990246275
-131.486299180173 3566.144086905210 192.558402126884
-669.418990246275 192.558402126884 6620.257766466963
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.376872 -3.243093 -3.243093 6.109313
1 0 1 0 0.835622 -0.982204 -0.982204 2.800031
1 0 0 1 -0.212651 -1.278640 -1.278640 2.344629
2 2 0 0 -104.224194 -864.042301 -864.042301 1623.860407
2 1 1 0 0.150173 -36.755894 -36.755894 73.661961
2 1 0 1 -5.023941 -174.492634 -174.492634 343.961327
2 0 2 0 -102.547453 -939.418051 -939.418051 1776.288649
2 0 1 1 -0.163203 50.492311 50.492311 -101.147826
2 0 0 2 -75.102781 -136.579659 -136.579659 198.056537
Line search:
step= 1.00 grad=-6.2D-06 hess= 4.0D-06 energy= -960.261439 mode=accept
new step= 1.00 predicted energy= -960.261439
--------
Step 32
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.21027945 1.37054110 -0.04593176
2 C 6.0000 -0.99164204 0.69743508 -0.18904241
3 C 6.0000 -1.13840539 -0.78908440 -0.35037526
4 C 6.0000 0.06181189 -1.46598717 0.19271042
5 C 6.0000 1.23522979 -0.82730950 0.39275954
6 C 6.0000 1.34887352 0.56612990 0.23155105
7 C 6.0000 0.33128597 2.84503726 -0.29405203
8 H 1.0000 1.27994488 3.05829226 -0.77919294
9 H 1.0000 0.32501334 3.40462178 0.64207451
10 H 1.0000 -0.49726922 3.20277584 -0.89663863
11 H 1.0000 2.09734777 -1.38467558 0.72587584
12 N 7.0000 -2.22082089 1.38188139 -0.33738646
13 N 7.0000 -0.03683721 -2.85727330 0.49913815
14 N 7.0000 2.64416677 1.10305389 0.46991917
15 O 8.0000 -3.16390605 0.74750390 -0.83738527
16 O 8.0000 -2.35531701 2.54108743 0.05117212
17 O 8.0000 0.97157210 -3.46918356 0.84103601
18 O 8.0000 -1.14414708 -3.37948440 0.41902877
19 O 8.0000 2.77704496 2.30737163 0.69366889
20 O 8.0000 3.60287865 0.32900715 0.46930840
21 O 8.0000 -1.29255423 -1.15543745 -1.72709397
22 H 1.0000 -2.16058669 -0.81511307 -1.96665651
23 H 1.0000 -2.02627093 -1.12531386 0.18996917
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7674534839
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.1093130999 2.8000305719 2.3446290326
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261438646892
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397371 2.589947 -0.086798 -0.000046 0.000112 0.000070
2 C -1.873932 1.317961 -0.357238 -0.000099 0.000097 0.000052
3 C -2.151274 -1.491153 -0.662113 0.000084 -0.000123 -0.000116
4 C 0.116808 -2.770314 0.364170 -0.000089 0.000030 -0.000037
5 C 2.334246 -1.563388 0.742208 -0.000108 -0.000086 0.000217
6 C 2.549001 1.069830 0.437568 0.000025 -0.000030 -0.000187
7 C 0.626040 5.376341 -0.555678 0.000033 0.000039 -0.000143
8 H 2.418745 5.779334 -1.472461 0.000059 -0.000028 0.000042
9 H 0.614186 6.433802 1.213345 -0.000027 0.000037 0.000012
10 H -0.939703 6.052369 -1.694401 -0.000020 -0.000012 0.000034
11 H 3.963413 -2.616657 1.371706 0.000038 0.000004 -0.000042
12 N -4.196743 2.611377 -0.637568 -0.000153 -0.000277 -0.000109
13 N -0.069612 -5.399464 0.943234 0.000178 -0.000110 -0.000016
14 N 4.996751 2.084470 0.888018 0.000031 -0.000181 0.000056
15 O -5.978915 1.412578 -1.582429 0.000231 0.000131 0.000007
16 O -4.450904 4.801959 0.096701 -0.000026 0.000079 0.000078
17 O 1.836005 -6.555806 1.589328 -0.000084 0.000044 -0.000081
18 O -2.162124 -6.386299 0.791850 -0.000014 0.000034 0.000032
19 O 5.247854 4.360300 1.310844 0.000076 0.000129 -0.000004
20 O 6.808453 0.621733 0.886864 -0.000054 0.000065 -0.000002
21 O -2.442573 -2.183460 -3.263734 -0.000113 0.000057 0.000109
22 H -4.082917 -1.540340 -3.716442 0.000065 -0.000036 -0.000032
23 H -3.829097 -2.126535 0.358990 0.000013 0.000026 0.000061
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1240.82 |
----------------------------------------
| WALL | 0.29 | 1242.65 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 32 -960.26143865 -2.2D-06 0.00024 0.00004 0.00818 0.02997 167893.0
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 1.38498 0.00006
2 Stretch 1 6 1.42143 0.00007
3 Stretch 1 7 1.50011 0.00005
4 Stretch 2 3 1.50243 0.00009
5 Stretch 2 12 1.41469 -0.00008
6 Stretch 3 4 1.48110 -0.00002
7 Stretch 3 21 1.43294 -0.00007
8 Stretch 3 23 1.09240 0.00001
9 Stretch 4 5 1.35087 -0.00003
10 Stretch 4 13 1.42804 0.00001
11 Stretch 5 6 1.40733 0.00008
12 Stretch 5 11 1.07929 0.00001
13 Stretch 6 14 1.42228 0.00006
14 Stretch 7 8 1.08664 0.00003
15 Stretch 7 9 1.09065 0.00003
16 Stretch 7 10 1.08517 -0.00001
17 Stretch 12 15 1.24171 -0.00024
18 Stretch 12 16 1.22997 0.00010
19 Stretch 13 17 1.22809 -0.00011
20 Stretch 13 18 1.22689 0.00000
21 Stretch 14 19 1.23211 0.00013
22 Stretch 14 20 1.23218 -0.00008
23 Stretch 21 22 0.96265 -0.00006
24 Bend 1 2 3 125.22050 -0.00002
25 Bend 1 2 12 121.98691 0.00005
26 Bend 1 6 5 121.19876 0.00001
27 Bend 1 6 14 123.26948 0.00002
28 Bend 1 7 8 109.70431 -0.00003
29 Bend 1 7 9 111.21588 0.00002
30 Bend 1 7 10 110.74981 -0.00001
31 Bend 2 1 6 116.12169 -0.00006
32 Bend 2 1 7 122.04712 0.00006
33 Bend 2 3 4 109.49065 0.00003
34 Bend 2 3 21 111.50807 -0.00001
35 Bend 2 3 23 109.31794 -0.00001
36 Bend 2 12 15 117.06219 -0.00003
37 Bend 2 12 16 121.18892 0.00001
38 Bend 3 2 12 112.49198 -0.00003
39 Bend 3 4 5 122.82878 0.00002
40 Bend 3 4 13 117.90228 0.00002
41 Bend 3 21 22 104.22379 0.00005
42 Bend 4 3 21 108.82130 -0.00001
43 Bend 4 3 23 109.66920 -0.00001
44 Bend 4 5 6 121.41985 0.00002
45 Bend 4 5 11 119.69634 0.00000
46 Bend 4 13 17 119.23877 0.00001
47 Bend 4 13 18 117.58208 -0.00002
48 Bend 5 4 13 119.26508 -0.00004
49 Bend 5 6 14 115.34868 -0.00003
50 Bend 6 1 7 121.59594 0.00000
51 Bend 6 5 11 118.82746 -0.00002
52 Bend 6 14 19 119.84424 0.00004
53 Bend 6 14 20 118.12252 -0.00001
54 Bend 8 7 9 106.71043 0.00000
55 Bend 8 7 10 110.72976 0.00003
56 Bend 9 7 10 107.64318 -0.00001
57 Bend 15 12 16 121.71222 0.00001
58 Bend 17 13 18 123.17414 0.00001
59 Bend 19 14 20 122.01892 -0.00003
60 Bend 21 3 23 108.00550 0.00001
61 Torsion 1 2 3 4 22.51118 0.00000
62 Torsion 1 2 3 21 -97.97425 0.00000
63 Torsion 1 2 3 23 142.67156 0.00000
64 Torsion 1 2 12 15 159.61842 -0.00006
65 Torsion 1 2 12 16 -22.54795 -0.00003
66 Torsion 1 6 5 4 4.98795 0.00002
67 Torsion 1 6 5 11 -172.27300 -0.00002
68 Torsion 1 6 14 19 13.79161 -0.00002
69 Torsion 1 6 14 20 -167.55668 0.00000
70 Torsion 2 1 6 5 -2.04811 0.00000
71 Torsion 2 1 6 14 -176.89957 0.00000
72 Torsion 2 1 7 8 -141.90112 0.00000
73 Torsion 2 1 7 9 100.28182 0.00000
74 Torsion 2 1 7 10 -19.37126 0.00001
75 Torsion 2 3 4 5 -18.90295 0.00001
76 Torsion 2 3 4 13 161.81829 0.00002
77 Torsion 2 3 21 22 -68.87252 0.00002
78 Torsion 3 2 1 6 -13.02268 0.00000
79 Torsion 3 2 1 7 161.48585 -0.00002
80 Torsion 3 2 12 15 -14.39182 -0.00005
81 Torsion 3 2 12 16 163.44180 -0.00002
82 Torsion 3 4 5 6 7.02652 -0.00002
83 Torsion 3 4 5 11 -175.73592 0.00001
84 Torsion 3 4 13 17 173.78478 -0.00003
85 Torsion 3 4 13 18 -7.00327 -0.00003
86 Torsion 4 3 2 12 -163.70845 -0.00001
87 Torsion 4 3 21 22 170.25015 -0.00001
88 Torsion 4 5 6 14 -179.77443 0.00002
89 Torsion 5 4 3 21 103.20563 0.00001
90 Torsion 5 4 3 23 -138.84843 0.00001
91 Torsion 5 4 13 17 -5.52050 -0.00002
92 Torsion 5 4 13 18 173.69145 -0.00002
93 Torsion 5 6 1 7 -176.58350 0.00002
94 Torsion 5 6 14 19 -161.33596 -0.00002
95 Torsion 5 6 14 20 17.31576 0.00000
96 Torsion 6 1 2 12 173.75502 0.00002
97 Torsion 6 1 7 8 32.30923 -0.00003
98 Torsion 6 1 7 9 -85.50783 -0.00002
99 Torsion 6 1 7 10 154.83909 -0.00001
100 Torsion 6 5 4 13 -173.70413 -0.00003
101 Torsion 7 1 2 12 -11.73645 0.00000
102 Torsion 7 1 6 14 8.56504 0.00002
103 Torsion 11 5 4 13 3.53343 0.00000
104 Torsion 11 5 6 14 2.96462 -0.00001
105 Torsion 12 2 3 21 75.80612 -0.00001
106 Torsion 12 2 3 23 -43.54806 -0.00001
107 Torsion 13 4 3 21 -76.07313 0.00002
108 Torsion 13 4 3 23 41.87281 0.00002
109 Torsion 22 21 3 23 51.25748 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92011E-07
Largest S eigenvalue : 5.90798E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.92D-07 9.27D-07 1.02D-06 1.19D-06 2.94D-06 5.91D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 166403.8
Time prior to 1st pass: 166403.8
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684978
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2614272884 -2.23D+03 3.37D-05 8.71D-05166766.0
d= 0,ls=0.0,diis 2 -960.2614399763 -1.27D-05 8.03D-06 5.02D-06167126.7
d= 0,ls=0.0,diis 3 -960.2614382430 1.73D-06 5.99D-06 2.37D-05167487.0
d= 0,ls=0.0,diis 4 -960.2614405495 -2.31D-06 1.07D-06 4.51D-07167849.2
d= 0,ls=0.0,diis 5 -960.2614405835 -3.40D-08 4.23D-07 1.19D-07168211.4
Total DFT energy = -960.261440583541
One electron energy = -3859.812838418260
Coulomb energy = 1747.014629143609
Exchange-Corr. energy = -120.217059514906
Nuclear repulsion energy = 1272.753828206016
Numeric. integr. density = 125.999950285688
Total iterative time = 1807.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011730D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454899 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142427D+00
MO Center= -1.6D-01, -2.9D+00, 5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.385939 13 N s 423 -0.260756 18 O s
394 -0.254924 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141656D+00
MO Center= -2.4D+00, 1.3D+00, -3.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.384028 12 N s 365 0.263107 16 O s
336 0.252280 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139417D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391112 14 N s 452 0.263326 19 O s
481 0.261402 20 O s 456 0.150972 19 O s
Vector 21 Occ=2.000000D+00 E=-9.628571D-01
MO Center= -1.6D+00, -3.4D-01, -2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.265211 16 O s 336 0.256876 15 O s
394 -0.208084 17 O s 423 0.195709 18 O s
369 -0.189575 16 O s 340 0.184013 15 O s
510 0.172516 21 O s
Vector 22 Occ=2.000000D+00 E=-9.606570D-01
MO Center= -9.1D-01, -1.6D+00, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.288199 18 O s 394 0.287589 17 O s
336 0.207225 15 O s 365 -0.206419 16 O s
398 0.206255 17 O s 427 -0.203457 18 O s
279 0.167271 13 N px
Vector 23 Occ=2.000000D+00 E=-9.567761D-01
MO Center= 3.0D+00, 1.2D+00, 5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356369 19 O s 481 -0.355032 20 O s
456 0.254669 19 O s 485 -0.249554 20 O s
309 0.192365 14 N py
Vector 24 Occ=2.000000D+00 E=-9.420312D-01
MO Center= -1.5D+00, -7.6D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.460671 21 O s 514 -0.305497 21 O s
64 -0.156421 3 C s 506 0.156249 21 O s
Vector 25 Occ=2.000000D+00 E=-8.114214D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.240048 6 C s 6 -0.215446 1 C s
35 -0.193238 2 C s 122 -0.186349 5 C s
93 -0.177498 4 C s
Vector 26 Occ=2.000000D+00 E=-7.508074D-01
MO Center= -3.2D-01, -3.9D-01, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.264055 4 C s 35 -0.206610 2 C s
6 -0.169116 1 C s 122 0.166356 5 C s
Vector 27 Occ=2.000000D+00 E=-7.379043D-01
MO Center= 4.5D-01, 2.7D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250929 6 C s 35 -0.182875 2 C s
93 -0.152247 4 C s 315 -0.150494 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696760D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295227 7 C s 6 0.220739 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325525D-01
MO Center= 4.0D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207393 13 N s 307 0.171718 14 N s
122 -0.168877 5 C s
Vector 30 Occ=2.000000D+00 E=-6.099174D-01
MO Center= -2.6D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.319202 3 C s 122 -0.264902 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747601D-01
MO Center= 1.2D-01, 9.1D-01, -8.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279921 7 C s 6 0.218899 1 C s
278 0.150811 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991310D-01
MO Center= -3.6D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.222228 12 N s 340 -0.200807 15 O s
336 -0.187011 15 O s 307 -0.186426 14 N s
369 -0.167545 16 O s 365 -0.163889 16 O s
485 0.158441 20 O s 35 -0.157987 2 C s
481 0.155521 20 O s 151 0.154015 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903070D-01
MO Center= 1.8D-01, -1.4D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.181230 13 N s 456 0.168166 19 O s
93 -0.163542 4 C s 307 -0.161994 14 N s
452 0.158053 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675123D-01
MO Center= 2.3D-01, -1.6D+00, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.188112 17 O s 427 0.187474 18 O s
394 0.178884 17 O s 188 0.178795 7 C s
423 0.175823 18 O s 278 -0.172740 13 N s
280 0.168254 13 N py
Vector 35 Occ=2.000000D+00 E=-4.523653D-01
MO Center= -4.2D-01, 1.6D-01, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.166869 7 C s
Vector 36 Occ=2.000000D+00 E=-4.410256D-01
MO Center= 1.2D+00, 3.1D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.402007 7 C s 16 0.258148 1 C py
310 0.230058 14 N pz 14 0.167314 1 C s
101 0.162558 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348814D-01
MO Center= -9.1D-01, -8.2D-01, 9.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.227133 13 N pz 252 0.203299 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.278484D-01
MO Center= 4.6D-01, 7.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.197462 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247619D-01
MO Center= 4.4D-01, -2.3D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.154502 14 N px
Vector 40 Occ=2.000000D+00 E=-4.223763D-01
MO Center= -2.3D-01, 5.8D-02, -2.7D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.266256 7 C s 340 0.171276 15 O s
250 0.169316 12 N px 16 0.152217 1 C py
Vector 41 Occ=2.000000D+00 E=-4.136248D-01
MO Center= 1.9D-02, -5.7D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.172895 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089656D-01
MO Center= -1.3D+00, -5.3D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.178166 3 C s 251 0.163970 12 N py
369 -0.151549 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062149D-01
MO Center= 8.2D-01, -6.4D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.145324 14 N py 427 0.142875 18 O s
456 0.138047 19 O s
Vector 44 Occ=2.000000D+00 E=-3.839765D-01
MO Center= 6.5D-01, 5.1D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.142566 1 C s 182 0.142068 7 C py
124 0.133737 5 C py
Vector 45 Occ=2.000000D+00 E=-3.750520D-01
MO Center= -4.7D-01, 4.1D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147778 3 C py
Vector 46 Occ=2.000000D+00 E=-3.322002D-01
MO Center= 3.2D-01, 2.5D+00, -4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.240869 7 C pz 215 0.211586 9 H s
179 0.165201 7 C pz 187 0.158550 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.204276D-01
MO Center= -2.0D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.158238 21 O pz 181 -0.151985 7 C px
123 -0.151053 5 C px
Vector 48 Occ=2.000000D+00 E=-3.055775D-01
MO Center= 5.9D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.205133 1 C py 188 -0.169065 7 C s
182 0.167423 7 C py
Vector 49 Occ=2.000000D+00 E=-2.937605D-01
MO Center= 1.7D-01, 1.3D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179147 7 C px 225 0.170088 10 H s
Vector 50 Occ=2.000000D+00 E=-2.669126D-01
MO Center= -5.3D-01, -4.0D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.175375 21 O s 511 0.166009 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490621D-01
MO Center= 3.7D-01, -1.7D-02, -4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.185591 5 C pz 154 -0.179912 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.205994D-01
MO Center= -4.4D-01, 5.1D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.187541 16 O px 370 0.173855 16 O px
453 -0.161674 19 O px 337 0.161180 15 O px
257 -0.158983 12 N s 457 -0.150555 19 O px
Vector 53 Occ=2.000000D+00 E=-2.117342D-01
MO Center= -1.0D+00, -9.4D-01, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.206826 17 O py 400 0.186558 17 O py
339 -0.175203 15 O pz 368 0.173349 16 O pz
425 0.165613 18 O py 343 -0.163260 15 O pz
372 0.157653 16 O pz 188 0.153535 7 C s
429 0.152260 18 O py
Vector 54 Occ=2.000000D+00 E=-2.099842D-01
MO Center= -9.7D-01, -1.1D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.217923 12 N s 188 0.197656 7 C s
368 -0.177688 16 O pz 372 -0.166025 16 O pz
44 0.163773 2 C px 339 0.162362 15 O pz
45 -0.157926 2 C py 343 0.150719 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078370D-01
MO Center= -4.2D-01, -2.2D+00, 3.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.260711 17 O pz 401 -0.237232 17 O pz
426 0.233124 18 O pz 430 0.211755 18 O pz
44 0.192836 2 C px 393 -0.175607 17 O pz
257 0.171320 12 N s 422 0.156287 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.070105D-01
MO Center= 2.1D+00, 6.2D-01, 4.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.260915 20 O pz 315 0.259460 14 N s
488 0.238934 20 O pz 455 -0.200747 19 O pz
188 -0.191510 7 C s 459 -0.186719 19 O pz
480 0.175792 20 O pz 160 -0.168607 6 C px
Vector 57 Occ=2.000000D+00 E=-2.031250D-01
MO Center= 1.6D+00, 9.3D-01, 2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.208586 19 O pz 459 -0.191073 19 O pz
482 -0.172326 20 O px 484 0.164638 20 O pz
188 -0.161972 7 C s 483 -0.155445 20 O py
486 -0.154983 20 O px 488 0.150195 20 O pz
Vector 58 Occ=2.000000D+00 E=-1.928790D-01
MO Center= -9.9D-01, -9.3D-01, -2.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.191927 16 O px 425 0.189737 18 O py
370 -0.181604 16 O px 429 0.179406 18 O py
Vector 59 Occ=2.000000D+00 E=-1.903839D-01
MO Center= -1.5D+00, 6.5D-01, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.227755 16 O px 338 -0.222649 15 O py
370 -0.222407 16 O px 342 -0.202799 15 O py
512 -0.163279 21 O py 362 -0.154379 16 O px
516 -0.153298 21 O py 334 -0.152706 15 O py
Vector 60 Occ=2.000000D+00 E=-1.831583D-01
MO Center= 8.2D-04, -1.4D+00, 2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.196003 13 N px 400 -0.183497 17 O py
396 -0.183367 17 O py 429 0.178366 18 O py
425 0.175160 18 O py 132 0.165373 5 C py
431 0.161867 18 O s 395 -0.159462 17 O px
402 -0.153044 17 O s
Vector 61 Occ=2.000000D+00 E=-1.819509D-01
MO Center= 1.9D+00, 6.6D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.262350 19 O px 457 0.255282 19 O px
483 -0.234264 20 O py 487 -0.208227 20 O py
449 0.177855 19 O px 460 -0.166755 19 O s
479 -0.160813 20 O py 317 0.160032 14 N py
Vector 62 Occ=2.000000D+00 E=-1.746200D-01
MO Center= -3.6D-01, -1.5D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.181294 21 O py 512 -0.178431 21 O py
38 -0.175841 2 C pz 9 -0.169809 1 C pz
96 0.157871 4 C pz 188 -0.152220 7 C s
Vector 63 Occ=2.000000D+00 E=-1.097240D-01
MO Center= 1.8D-01, 7.3D-02, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219170 6 C pz 158 0.213687 6 C pz
38 -0.194931 2 C pz 42 -0.187664 2 C pz
96 -0.169451 4 C pz 100 -0.164201 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.800545D-02
MO Center= -7.7D-01, 6.4D-02, 3.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.219258 12 N pz 13 -0.218421 1 C pz
252 0.194593 12 N pz 9 -0.191521 1 C pz
129 0.170528 5 C pz 285 -0.168890 13 N pz
372 -0.166457 16 O pz 227 0.160702 10 H s
343 -0.160556 15 O pz 281 -0.151779 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.126717D-02
MO Center= 1.3D+00, -9.5D-02, 4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.866866 7 C s 16 0.545577 1 C py
101 0.340750 4 C s 74 0.331813 3 C py
14 0.294252 1 C s 314 -0.281075 14 N pz
547 0.273575 23 H s 310 -0.246077 14 N pz
43 -0.232018 2 C s 207 -0.230021 8 H s
Vector 66 Occ=0.000000D+00 E= 8.353940D-02
MO Center= -7.8D-02, -6.3D-02, -8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.697135 3 C pz 227 0.685453 10 H s
537 0.671884 22 H s 104 -0.566269 4 C pz
44 0.565144 2 C px 257 0.391504 12 N s
189 0.383405 7 C px 547 -0.359032 23 H s
188 -0.319428 7 C s 289 0.283745 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.795037D-02
MO Center= 1.1D-01, 3.1D+00, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.751631 7 C s 101 -3.770887 4 C s
14 -3.531457 1 C s 16 -3.451342 1 C py
45 -3.262694 2 C py 43 3.026300 2 C s
74 -2.818582 3 C py 44 -2.594313 2 C px
227 -1.916049 10 H s 217 -1.851837 9 H s
Vector 68 Occ=0.000000D+00 E= 1.120029D-01
MO Center= -1.5D+00, 1.3D-01, -2.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.945656 7 C s 101 5.879806 4 C s
14 5.723607 1 C s 72 4.822565 3 C s
16 4.152873 1 C py 547 -4.018678 23 H s
73 -3.644315 3 C px 102 -2.891687 4 C px
190 2.631625 7 C py 45 2.608408 2 C py
Vector 69 Occ=0.000000D+00 E= 1.192517D-01
MO Center= -1.8D-01, 1.2D+00, -3.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.521711 7 C s 217 3.698922 9 H s
227 -3.084899 10 H s 237 2.669078 11 H s
191 -2.362282 7 C pz 101 2.150633 4 C s
75 -1.868039 3 C pz 537 -1.794962 22 H s
131 -1.789170 5 C px 14 1.767895 1 C s
Vector 70 Occ=0.000000D+00 E= 1.246651D-01
MO Center= 1.7D+00, 2.6D-01, 4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.653184 11 H s 188 -4.411039 7 C s
131 3.936570 5 C px 132 -3.053907 5 C py
217 3.018460 9 H s 207 -2.934888 8 H s
103 2.422813 4 C py 286 2.361711 13 N s
547 2.087380 23 H s 45 1.906777 2 C py
Vector 71 Occ=0.000000D+00 E= 1.373859D-01
MO Center= -1.6D+00, 3.2D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.191394 23 H s 227 3.764489 10 H s
75 -3.681448 3 C pz 188 -3.067862 7 C s
16 2.778889 1 C py 74 2.481942 3 C py
537 -2.406972 22 H s 217 -2.282955 9 H s
104 2.096986 4 C pz 46 1.704021 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407336D-01
MO Center= 5.0D-01, 1.7D+00, -8.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -4.950440 8 H s 227 4.799860 10 H s
237 4.075333 11 H s 547 -3.680459 23 H s
189 3.150351 7 C px 188 -2.927161 7 C s
131 -2.835863 5 C px 73 -2.810288 3 C px
132 2.237560 5 C py 16 2.201496 1 C py
Vector 73 Occ=0.000000D+00 E= 1.455835D-01
MO Center= -4.3D-01, 7.3D-01, -8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.686818 9 H s 227 3.254707 10 H s
191 2.509792 7 C pz 17 -1.846902 1 C pz
188 1.829621 7 C s 75 -1.803233 3 C pz
207 1.621689 8 H s 46 1.535062 2 C pz
44 -1.416819 2 C px 537 -1.398714 22 H s
Vector 74 Occ=0.000000D+00 E= 1.518599D-01
MO Center= 1.9D-01, 1.3D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.240560 7 C s 257 7.339532 12 N s
44 6.861384 2 C px 16 6.171383 1 C py
315 5.724595 14 N s 43 -5.510177 2 C s
14 4.720347 1 C s 190 4.300465 7 C py
101 4.226450 4 C s 45 3.512041 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668107D-01
MO Center= 2.6D-01, -1.7D+00, 7.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.290936 13 N s 103 9.215478 4 C py
45 3.937735 2 C py 161 3.714014 6 C py
237 2.775991 11 H s 72 -2.203588 3 C s
97 -2.125075 4 C s 132 -2.111126 5 C py
131 -2.082938 5 C px 489 -2.030289 20 O s
Vector 76 Occ=0.000000D+00 E= 1.780669D-01
MO Center= 1.0D+00, 1.4D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.575923 7 C s 16 -9.887259 1 C py
101 -9.006285 4 C s 14 -8.607252 1 C s
44 -5.633242 2 C px 72 -5.583365 3 C s
190 -5.471146 7 C py 315 5.121463 14 N s
74 -4.617320 3 C py 45 -4.516843 2 C py
Vector 77 Occ=0.000000D+00 E= 1.820207D-01
MO Center= -3.3D-01, 2.8D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.108367 7 C s 160 -11.079966 6 C px
16 10.880857 1 C py 257 -9.874604 12 N s
14 8.952286 1 C s 45 8.893741 2 C py
101 8.467783 4 C s 44 -8.391833 2 C px
15 7.907983 1 C px 102 -6.658480 4 C px
Vector 78 Occ=0.000000D+00 E= 1.860632D-01
MO Center= 7.8D-03, 9.0D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.105601 7 C s 16 -7.577489 1 C py
44 -6.997868 2 C px 101 -6.699376 4 C s
14 -6.564945 1 C s 45 -4.182661 2 C py
17 3.970169 1 C pz 190 -3.931840 7 C py
160 -3.830106 6 C px 315 3.609410 14 N s
Vector 79 Occ=0.000000D+00 E= 1.945933D-01
MO Center= 3.1D-01, 3.5D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.736435 7 C s 14 -11.555550 1 C s
101 -10.680020 4 C s 16 -9.540253 1 C py
190 -7.353908 7 C py 286 6.873124 13 N s
45 -6.822405 2 C py 72 -6.437067 3 C s
46 -6.432715 2 C pz 17 6.346960 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.974524D-01
MO Center= 5.8D-02, 9.1D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.581221 4 C py 16 3.348669 1 C py
191 -2.951091 7 C pz 547 2.760417 23 H s
237 2.745746 11 H s 460 2.676606 19 O s
315 -2.552942 14 N s 373 2.413986 16 O s
207 -2.142891 8 H s 227 -2.013542 10 H s
Vector 81 Occ=0.000000D+00 E= 2.095338D-01
MO Center= -8.2D-01, 9.1D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.791509 3 C px 14 -5.141639 1 C s
72 -5.077271 3 C s 101 -4.952297 4 C s
547 4.767436 23 H s 207 4.689535 8 H s
46 3.969827 2 C pz 188 3.629004 7 C s
130 -3.552337 5 C s 189 -3.391343 7 C px
Vector 82 Occ=0.000000D+00 E= 2.159168D-01
MO Center= -1.1D+00, 2.2D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.152606 23 H s 73 6.961092 3 C px
189 4.338042 7 C px 207 -4.125027 8 H s
286 -3.954432 13 N s 15 -3.767040 1 C px
257 -3.631016 12 N s 74 2.670834 3 C py
160 2.636368 6 C px 103 -2.537384 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174526D-01
MO Center= -7.6D-02, 1.0D+00, 9.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.810013 7 C s 74 -10.551928 3 C py
101 -9.763385 4 C s 16 -9.359633 1 C py
14 -8.657404 1 C s 44 -6.989639 2 C px
43 5.924180 2 C s 72 -5.516369 3 C s
217 -5.069194 9 H s 286 4.512163 13 N s
Vector 84 Occ=0.000000D+00 E= 2.206090D-01
MO Center= -3.6D-01, 6.6D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.167738 7 C s 14 -9.146676 1 C s
101 -8.998166 4 C s 102 8.510281 4 C px
160 7.757240 6 C px 72 -7.298122 3 C s
16 -7.280560 1 C py 257 7.185852 12 N s
45 -7.072836 2 C py 315 -6.487576 14 N s
Vector 85 Occ=0.000000D+00 E= 2.231649D-01
MO Center= 4.2D-01, 7.4D-01, -6.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.651672 12 N s 44 9.168086 2 C px
315 -6.946697 14 N s 188 -6.444282 7 C s
344 -5.752414 15 O s 160 5.087456 6 C px
489 4.687843 20 O s 227 4.571747 10 H s
15 -3.836137 1 C px 102 3.731796 4 C px
Vector 86 Occ=0.000000D+00 E= 2.299064D-01
MO Center= 1.4D+00, -7.6D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.367405 11 H s 131 -7.355657 5 C px
132 5.238589 5 C py 103 -5.167823 4 C py
133 -5.008550 5 C pz 73 -4.938149 3 C px
286 -3.632186 13 N s 162 3.071630 6 C pz
130 -2.610780 5 C s 45 -2.346306 2 C py
Vector 87 Occ=0.000000D+00 E= 2.359405D-01
MO Center= 4.4D-01, 1.1D+00, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.867036 7 C s 16 12.959236 1 C py
14 12.610749 1 C s 101 12.511695 4 C s
74 9.471661 3 C py 72 8.365208 3 C s
190 8.238913 7 C py 227 -7.936006 10 H s
191 -7.251193 7 C pz 15 7.099237 1 C px
Vector 88 Occ=0.000000D+00 E= 2.400908D-01
MO Center= 6.4D-01, 1.7D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.341201 7 C s 237 -5.569260 11 H s
14 5.115058 1 C s 131 5.103562 5 C px
286 4.888074 13 N s 45 4.280489 2 C py
489 -4.198004 20 O s 373 4.123901 16 O s
315 3.603940 14 N s 101 3.453013 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443237D-01
MO Center= -5.0D-01, -7.8D-01, 2.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.085810 7 C s 257 7.776552 12 N s
344 -7.299032 15 O s 45 5.160013 2 C py
44 4.911952 2 C px 431 -4.602241 18 O s
101 4.440625 4 C s 14 4.355473 1 C s
16 4.153472 1 C py 258 -4.125765 12 N px
Vector 90 Occ=0.000000D+00 E= 2.475878D-01
MO Center= -5.3D-01, -3.7D-01, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.896038 7 C s 75 -12.194062 3 C pz
16 11.212243 1 C py 74 8.555883 3 C py
101 7.336369 4 C s 286 7.049202 13 N s
46 6.184263 2 C pz 14 5.682465 1 C s
103 5.590266 4 C py 547 5.582587 23 H s
Vector 91 Occ=0.000000D+00 E= 2.509034D-01
MO Center= 3.3D-01, -1.5D-01, -3.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.564783 7 C s 45 -16.991839 2 C py
286 -13.951879 13 N s 103 -11.827890 4 C py
315 10.533421 14 N s 101 -10.510960 4 C s
14 -10.344299 1 C s 257 8.764020 12 N s
190 -8.185920 7 C py 161 -6.172354 6 C py
Vector 92 Occ=0.000000D+00 E= 2.577442D-01
MO Center= 1.8D-01, 9.8D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.882373 8 H s 16 7.754977 1 C py
188 -7.287721 7 C s 189 6.497087 7 C px
257 6.113640 12 N s 132 5.616546 5 C py
46 5.516595 2 C pz 286 -4.691967 13 N s
44 4.568362 2 C px 101 4.362517 4 C s
Vector 93 Occ=0.000000D+00 E= 2.615191D-01
MO Center= 2.1D-01, 1.1D+00, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.357008 7 C s 16 -15.002037 1 C py
74 -8.098123 3 C py 101 -7.725705 4 C s
14 -7.102843 1 C s 227 -6.823914 10 H s
43 6.590089 2 C s 315 -6.341958 14 N s
161 6.189406 6 C py 132 -5.653962 5 C py
Vector 94 Occ=0.000000D+00 E= 2.685902D-01
MO Center= 7.3D-02, 2.7D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -7.520283 1 C py 373 7.125096 16 O s
259 -6.366639 12 N py 74 -6.316624 3 C py
315 6.157272 14 N s 286 5.324955 13 N s
103 5.140916 4 C py 257 -4.372749 12 N s
344 -4.319621 15 O s 132 -4.217762 5 C py
Vector 95 Occ=0.000000D+00 E= 2.740379D-01
MO Center= 3.8D-01, 9.0D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.908142 7 C s 315 -9.778057 14 N s
74 -7.289534 3 C py 160 6.321661 6 C px
16 -5.943121 1 C py 73 5.224237 3 C px
43 5.017647 2 C s 15 -5.003296 1 C px
101 -4.519136 4 C s 287 4.443622 13 N px
Vector 96 Occ=0.000000D+00 E= 2.793874D-01
MO Center= 2.8D-01, 8.2D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.856558 7 C s 315 10.435225 14 N s
16 10.367406 1 C py 45 9.978265 2 C py
14 8.153853 1 C s 44 7.788898 2 C px
43 -7.338161 2 C s 101 7.259046 4 C s
190 6.433968 7 C py 460 -6.263061 19 O s
Vector 97 Occ=0.000000D+00 E= 2.800620D-01
MO Center= 4.6D-01, -1.0D-01, 2.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.639570 14 N s 188 -11.794895 7 C s
257 11.638197 12 N s 160 -11.258084 6 C px
287 8.889956 13 N px 489 -8.324219 20 O s
402 -8.291530 17 O s 131 7.893873 5 C px
102 -6.282382 4 C px 15 5.648576 1 C px
Vector 98 Occ=0.000000D+00 E= 2.874472D-01
MO Center= 4.1D-01, 6.2D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.797134 6 C py 16 -9.367847 1 C py
315 -7.659789 14 N s 317 -7.403496 14 N py
460 7.378546 19 O s 74 -5.702477 3 C py
132 -5.672545 5 C py 43 5.401822 2 C s
257 -4.851008 12 N s 45 4.781707 2 C py
Vector 99 Occ=0.000000D+00 E= 2.931163D-01
MO Center= -1.8D-01, 3.8D-01, 3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.195948 7 C s 257 9.921147 12 N s
15 8.423138 1 C px 102 -7.558610 4 C px
344 -6.375512 15 O s 160 -6.324796 6 C px
14 5.914987 1 C s 131 5.421914 5 C px
16 5.043932 1 C py 73 4.794344 3 C px
Vector 100 Occ=0.000000D+00 E= 2.991734D-01
MO Center= 1.7D-01, 4.7D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.302799 7 C s 16 10.312663 1 C py
17 8.691012 1 C pz 315 8.663833 14 N s
14 7.489592 1 C s 101 6.835364 4 C s
162 -6.617411 6 C pz 45 5.902115 2 C py
191 -5.505904 7 C pz 44 5.332989 2 C px
Vector 101 Occ=0.000000D+00 E= 3.004393D-01
MO Center= 1.7D-01, 7.8D-01, -5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.433631 7 C s 16 18.028818 1 C py
257 11.884686 12 N s 74 11.719240 3 C py
315 10.288026 14 N s 43 -9.995182 2 C s
44 9.930878 2 C px 101 9.303886 4 C s
161 -9.173009 6 C py 14 7.757163 1 C s
Vector 102 Occ=0.000000D+00 E= 3.024837D-01
MO Center= -2.3D-02, -3.1D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.956660 7 C s 286 17.704826 13 N s
103 13.693724 4 C py 17 10.415148 1 C pz
14 -9.004376 1 C s 46 -8.577581 2 C pz
44 -7.990710 2 C px 132 -7.411100 5 C py
257 -7.197571 12 N s 431 -6.961757 18 O s
Vector 103 Occ=0.000000D+00 E= 3.104355D-01
MO Center= 3.5D-01, 2.0D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.948234 7 C s 14 -20.372324 1 C s
16 -18.315137 1 C py 101 -18.308057 4 C s
44 -14.412769 2 C px 72 -13.342584 3 C s
45 -12.485045 2 C py 190 -11.240584 7 C py
315 9.595609 14 N s 286 9.321692 13 N s
Vector 104 Occ=0.000000D+00 E= 3.166547D-01
MO Center= 2.7D-01, -1.2D-01, 4.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.690014 7 C s 286 -14.428501 13 N s
74 11.803217 3 C py 402 10.299671 17 O s
15 9.916614 1 C px 103 -9.367664 4 C py
287 -9.271812 13 N px 14 9.252920 1 C s
160 -8.539281 6 C px 101 8.288348 4 C s
Vector 105 Occ=0.000000D+00 E= 3.173769D-01
MO Center= -2.5D-02, 4.6D-01, 3.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.097553 6 C px 315 -20.829371 14 N s
44 20.126638 2 C px 257 20.086978 12 N s
161 10.161115 6 C py 131 -8.518630 5 C px
373 -8.089681 16 O s 460 7.666706 19 O s
45 -7.572138 2 C py 15 -7.230283 1 C px
Vector 106 Occ=0.000000D+00 E= 3.249733D-01
MO Center= -6.4D-01, -1.0D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.472158 12 N s 44 6.447162 2 C px
103 -6.263168 4 C py 132 5.168563 5 C py
162 -4.972599 6 C pz 317 4.742212 14 N py
15 -4.615063 1 C px 161 -4.361677 6 C py
17 4.229462 1 C pz 373 -4.223978 16 O s
Vector 107 Occ=0.000000D+00 E= 3.264973D-01
MO Center= 1.2D-01, 9.1D-02, 6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.143817 7 C s 45 18.500384 2 C py
103 17.675929 4 C py 286 13.365032 13 N s
101 12.284718 4 C s 161 11.784744 6 C py
14 10.654848 1 C s 257 -10.624806 12 N s
17 -10.576374 1 C pz 16 9.663087 1 C py
Vector 108 Occ=0.000000D+00 E= 3.319230D-01
MO Center= -1.8D-01, -2.2D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.389955 12 N s 188 12.374589 7 C s
44 8.497349 2 C px 160 8.089866 6 C px
45 -7.647897 2 C py 16 -6.816713 1 C py
15 -5.974540 1 C px 315 -5.897155 14 N s
287 -5.730820 13 N px 132 -5.367666 5 C py
Vector 109 Occ=0.000000D+00 E= 3.404087D-01
MO Center= -5.0D-02, -8.4D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.781642 7 C s 16 15.499964 1 C py
101 13.015298 4 C s 14 11.207562 1 C s
103 11.125857 4 C py 257 -9.873752 12 N s
45 9.444068 2 C py 72 8.910385 3 C s
315 -8.739905 14 N s 286 8.710286 13 N s
Vector 110 Occ=0.000000D+00 E= 3.419354D-01
MO Center= 1.6D-02, -1.8D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.454228 12 N s 315 5.041522 14 N s
44 4.060308 2 C px 102 3.494184 4 C px
45 -3.476780 2 C py 287 -3.293161 13 N px
46 3.163778 2 C pz 17 -2.487393 1 C pz
286 -2.473893 13 N s 161 -2.357058 6 C py
Vector 111 Occ=0.000000D+00 E= 3.468304D-01
MO Center= 2.3D-02, 1.6D-01, -6.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.668615 7 C s 16 -14.263644 1 C py
286 -12.022879 13 N s 44 -11.915111 2 C px
257 -11.053547 12 N s 101 -8.120170 4 C s
43 8.115608 2 C s 14 -7.004243 1 C s
103 -6.569299 4 C py 344 6.291569 15 O s
Vector 112 Occ=0.000000D+00 E= 3.518727D-01
MO Center= -9.9D-03, -1.9D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.902770 7 C s 15 -11.881645 1 C px
44 11.083105 2 C px 45 -10.877229 2 C py
160 10.419590 6 C px 257 6.499525 12 N s
103 -5.651234 4 C py 227 5.275827 10 H s
190 -5.001249 7 C py 14 -4.877484 1 C s
Vector 113 Occ=0.000000D+00 E= 3.585414D-01
MO Center= 1.8D-01, 4.9D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.031710 7 C s 45 -9.185385 2 C py
101 -8.545196 4 C s 16 -8.365630 1 C py
14 -7.683029 1 C s 286 -7.674451 13 N s
103 -6.797433 4 C py 44 -5.874725 2 C px
190 -5.074882 7 C py 72 -4.829521 3 C s
Vector 114 Occ=0.000000D+00 E= 3.671330D-01
MO Center= 3.0D-02, 6.8D-02, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.060129 3 C px 16 5.044385 1 C py
162 4.924585 6 C pz 286 -4.770300 13 N s
287 4.200021 13 N px 102 -4.030396 4 C px
132 3.645332 5 C py 431 3.596642 18 O s
17 -3.591028 1 C pz 133 -3.411247 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.677053D-01
MO Center= 2.1D-01, 5.8D-02, 8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.763376 7 C s 16 -14.226651 1 C py
101 -10.119591 4 C s 14 -8.799413 1 C s
15 -8.774634 1 C px 74 -7.833908 3 C py
72 -7.021112 3 C s 43 6.661633 2 C s
160 5.270408 6 C px 102 4.907115 4 C px
Vector 116 Occ=0.000000D+00 E= 3.755922D-01
MO Center= -5.0D-01, -3.2D-01, 3.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.789409 7 C s 101 -11.583419 4 C s
16 -10.798630 1 C py 14 -9.934513 1 C s
257 9.574398 12 N s 286 8.781465 13 N s
72 -8.616091 3 C s 15 -6.397090 1 C px
45 -6.357314 2 C py 44 5.858256 2 C px
Vector 117 Occ=0.000000D+00 E= 3.779117D-01
MO Center= -2.3D-02, -6.0D-02, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.381406 14 N s 188 4.897026 7 C s
16 -4.392737 1 C py 75 4.350451 3 C pz
74 -3.973793 3 C py 104 -3.798861 4 C pz
17 -3.640529 1 C pz 162 3.614338 6 C pz
460 3.559448 19 O s 161 3.298447 6 C py
Vector 118 Occ=0.000000D+00 E= 3.798546D-01
MO Center= 6.4D-01, -5.2D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.667122 7 C s 16 -18.195078 1 C py
14 -18.059419 1 C s 101 -17.737848 4 C s
45 -11.553435 2 C py 72 -11.362737 3 C s
190 -9.617205 7 C py 74 -7.924810 3 C py
44 -7.693922 2 C px 315 7.358594 14 N s
Vector 119 Occ=0.000000D+00 E= 3.856127D-01
MO Center= -1.9D-01, 1.4D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.872028 7 C s 16 9.595758 1 C py
74 9.267884 3 C py 315 7.766701 14 N s
132 -7.659204 5 C py 101 7.437070 4 C s
46 7.157315 2 C pz 287 -6.231543 13 N px
75 -6.123601 3 C pz 103 5.260444 4 C py
Vector 120 Occ=0.000000D+00 E= 3.957328D-01
MO Center= -1.9D-01, -1.5D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.991669 4 C py 188 11.290683 7 C s
132 -11.091505 5 C py 161 10.136257 6 C py
160 9.130445 6 C px 16 -8.722427 1 C py
74 -8.541165 3 C py 257 8.259413 12 N s
14 -7.898701 1 C s 15 -7.132317 1 C px
Vector 121 Occ=0.000000D+00 E= 4.010580D-01
MO Center= -3.0D-01, -4.6D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 13.145343 1 C px 188 -12.397560 7 C s
16 10.510214 1 C py 160 -9.198094 6 C px
72 7.466671 3 C s 101 6.759900 4 C s
102 -6.305550 4 C px 14 5.913861 1 C s
44 -5.913492 2 C px 257 5.696545 12 N s
Vector 122 Occ=0.000000D+00 E= 4.096719D-01
MO Center= 6.1D-01, 2.3D-01, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.173652 14 N s 45 8.443957 2 C py
259 -8.144201 12 N py 161 7.516993 6 C py
160 6.718514 6 C px 373 5.787298 16 O s
131 -5.630476 5 C px 74 -5.564153 3 C py
75 4.730809 3 C pz 16 -4.720746 1 C py
Vector 123 Occ=0.000000D+00 E= 4.130877D-01
MO Center= -5.8D-01, -3.5D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.052997 7 C s 101 -6.876670 4 C s
72 -6.867214 3 C s 14 -6.771019 1 C s
46 6.749196 2 C pz 75 -6.295403 3 C pz
287 -5.702099 13 N px 102 5.593575 4 C px
16 -5.441274 1 C py 286 4.556950 13 N s
Vector 124 Occ=0.000000D+00 E= 4.146976D-01
MO Center= 5.5D-01, -5.1D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.826570 7 C s 45 14.844372 2 C py
103 11.369387 4 C py 14 10.931947 1 C s
132 -10.830305 5 C py 161 8.826724 6 C py
101 8.545450 4 C s 317 -8.251238 14 N py
259 -7.280001 12 N py 460 5.734014 19 O s
Vector 125 Occ=0.000000D+00 E= 4.180558D-01
MO Center= 2.3D-01, 3.0D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.988752 7 C s 15 12.755684 1 C px
257 11.255402 12 N s 160 -7.736666 6 C px
16 7.562029 1 C py 43 -6.685441 2 C s
258 4.940379 12 N px 316 4.928453 14 N px
131 4.851689 5 C px 73 4.091979 3 C px
Vector 126 Occ=0.000000D+00 E= 4.227386D-01
MO Center= 1.4D-01, 3.0D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.455373 1 C py 287 10.196351 13 N px
188 -8.794588 7 C s 102 -8.731655 4 C px
131 7.296208 5 C px 431 6.833474 18 O s
14 6.740177 1 C s 402 -5.722110 17 O s
72 5.397097 3 C s 74 4.895747 3 C py
Vector 127 Occ=0.000000D+00 E= 4.278539D-01
MO Center= -5.7D-01, 3.9D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.919841 7 C s 257 8.436463 12 N s
72 -8.184849 3 C s 101 -7.792247 4 C s
286 7.525715 13 N s 259 -7.074323 12 N py
14 -6.627019 1 C s 160 -6.133319 6 C px
104 5.917285 4 C pz 74 -5.792804 3 C py
Vector 128 Occ=0.000000D+00 E= 4.318396D-01
MO Center= -5.4D-01, -2.7D-01, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.756292 13 N px 188 -8.148986 7 C s
45 5.961147 2 C py 431 5.556604 18 O s
73 5.518408 3 C px 102 -4.931887 4 C px
315 4.880913 14 N s 15 -4.271707 1 C px
74 -4.160159 3 C py 402 -3.959420 17 O s
Vector 129 Occ=0.000000D+00 E= 4.336182D-01
MO Center= -2.4D-01, -1.2D+00, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.548238 4 C pz 188 6.149139 7 C s
289 5.803103 13 N pz 132 5.049737 5 C py
15 -4.818297 1 C px 46 4.641879 2 C pz
16 4.265552 1 C py 103 -3.784051 4 C py
44 3.736331 2 C px 317 3.451139 14 N py
Vector 130 Occ=0.000000D+00 E= 4.404857D-01
MO Center= 5.0D-01, 2.0D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -36.859179 7 C s 16 24.421086 1 C py
101 15.164063 4 C s 43 -12.088306 2 C s
14 11.193066 1 C s 74 10.590098 3 C py
162 8.382721 6 C pz 44 7.600321 2 C px
17 -7.560021 1 C pz 131 -6.937551 5 C px
Vector 131 Occ=0.000000D+00 E= 4.472614D-01
MO Center= 4.9D-01, -5.8D-02, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.459762 2 C px 160 11.977457 6 C px
131 -11.131355 5 C px 287 -9.622421 13 N px
102 9.250329 4 C px 73 -8.091543 3 C px
74 6.802901 3 C py 161 6.511652 6 C py
188 -5.540578 7 C s 15 -5.327768 1 C px
Vector 132 Occ=0.000000D+00 E= 4.480102D-01
MO Center= 2.0D-01, 5.4D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.977377 1 C py 101 9.114886 4 C s
161 -8.085294 6 C py 17 -7.433199 1 C pz
131 -7.283578 5 C px 188 -7.098629 7 C s
43 -5.861527 2 C s 14 5.301879 1 C s
257 5.260217 12 N s 73 -5.075402 3 C px
Vector 133 Occ=0.000000D+00 E= 4.520194D-01
MO Center= -5.1D-01, 1.6D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.942071 7 C s 16 -15.614061 1 C py
101 -9.756516 4 C s 74 -9.139702 3 C py
72 -7.527337 3 C s 14 -7.039159 1 C s
286 7.021370 13 N s 104 5.295194 4 C pz
160 -5.034363 6 C px 131 4.797061 5 C px
Vector 134 Occ=0.000000D+00 E= 4.524030D-01
MO Center= -3.5D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.931265 7 C s 317 -8.637438 14 N py
44 -8.595946 2 C px 15 8.300946 1 C px
14 -8.061174 1 C s 259 7.737542 12 N py
344 7.666069 15 O s 132 -7.411862 5 C py
161 7.136356 6 C py 101 -6.933537 4 C s
Vector 135 Occ=0.000000D+00 E= 4.561002D-01
MO Center= 8.1D-01, 3.3D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.094440 7 C s 45 12.840390 2 C py
14 12.328063 1 C s 160 -11.046014 6 C px
15 10.912097 1 C px 101 10.781498 4 C s
16 10.665620 1 C py 316 8.915045 14 N px
17 -7.775277 1 C pz 43 -6.973996 2 C s
Vector 136 Occ=0.000000D+00 E= 4.586122D-01
MO Center= -3.0D-01, -6.6D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.079050 2 C px 160 5.690950 6 C px
15 -5.662619 1 C px 45 -5.107901 2 C py
188 -4.984396 7 C s 16 4.705031 1 C py
46 4.618753 2 C pz 73 -4.586017 3 C px
162 4.527464 6 C pz 72 4.448313 3 C s
Vector 137 Occ=0.000000D+00 E= 4.705166D-01
MO Center= -4.4D-01, 8.5D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 15.330553 2 C py 46 -11.964519 2 C pz
103 11.490923 4 C py 74 -10.882066 3 C py
17 10.149139 1 C pz 161 9.302127 6 C py
16 -8.386125 1 C py 257 -8.336883 12 N s
132 -8.332287 5 C py 191 -8.006636 7 C pz
Vector 138 Occ=0.000000D+00 E= 4.713118D-01
MO Center= 2.5D-01, 1.5D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.518192 7 C s 16 14.268653 1 C py
101 10.686009 4 C s 14 8.291041 1 C s
45 7.278848 2 C py 72 5.639777 3 C s
43 -5.316248 2 C s 316 -5.117484 14 N px
75 -5.082157 3 C pz 97 -4.974135 4 C s
Vector 139 Occ=0.000000D+00 E= 4.765871D-01
MO Center= 3.3D-02, -4.4D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.963137 7 C s 16 11.022628 1 C py
14 7.930070 1 C s 101 7.406743 4 C s
44 7.068088 2 C px 316 6.876120 14 N px
74 6.512645 3 C py 132 6.421968 5 C py
257 6.296370 12 N s 43 -6.008098 2 C s
Vector 140 Occ=0.000000D+00 E= 4.802448D-01
MO Center= 3.4D-01, -6.9D-01, -9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.883258 4 C py 132 -16.388771 5 C py
161 14.228732 6 C py 74 -11.582753 3 C py
317 -10.311546 14 N py 45 8.543244 2 C py
288 -7.357041 13 N py 259 -6.321852 12 N py
489 -5.533849 20 O s 131 -5.298866 5 C px
Vector 141 Occ=0.000000D+00 E= 4.884956D-01
MO Center= -3.6D-01, 1.7D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -9.997420 1 C px 45 8.567198 2 C py
317 8.465909 14 N py 259 -8.350213 12 N py
257 -7.883264 12 N s 161 -7.460219 6 C py
373 5.838525 16 O s 102 5.403699 4 C px
287 -5.051602 13 N px 74 -4.899671 3 C py
Vector 142 Occ=0.000000D+00 E= 4.923145D-01
MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.335200 4 C py 288 10.023309 13 N py
74 7.984971 3 C py 132 7.108817 5 C py
44 7.031193 2 C px 431 7.021734 18 O s
317 6.493403 14 N py 97 -6.351527 4 C s
257 -6.289425 12 N s 161 -5.579703 6 C py
Vector 143 Occ=0.000000D+00 E= 4.987871D-01
MO Center= -9.2D-01, 1.0D+00, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.196641 1 C px 188 -10.831492 7 C s
160 -8.743535 6 C px 402 -7.427010 17 O s
287 6.531327 13 N px 44 -6.426357 2 C px
191 -6.294761 7 C pz 259 6.098795 12 N py
102 -6.080362 4 C px 10 5.966444 1 C s
Vector 144 Occ=0.000000D+00 E= 5.024663D-01
MO Center= 3.8D-02, -1.2D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.586768 2 C px 287 12.195959 13 N px
74 -10.830262 3 C py 102 -10.222492 4 C px
73 9.170527 3 C px 15 7.937728 1 C px
431 6.676002 18 O s 315 -6.489534 14 N s
402 -6.456456 17 O s 160 -5.979754 6 C px
center of mass
--------------
x = 0.05756023 y = -0.02565203 z = 0.03531779
moments of inertia (a.u.)
------------------
3800.974068106140 -131.738909952883 -669.003628553963
-131.738909952883 3566.689649583883 193.106285421041
-669.003628553963 193.106285421041 6619.691696364070
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.377624 -3.238428 -3.238428 6.099233
1 0 1 0 0.835923 -0.984573 -0.984573 2.805069
1 0 0 1 -0.213662 -1.282952 -1.282952 2.352242
2 2 0 0 -104.226759 -864.067691 -864.067691 1623.908623
2 1 1 0 0.150975 -36.819992 -36.819992 73.790959
2 1 0 1 -5.019348 -174.393054 -174.393054 343.766760
2 0 2 0 -102.542784 -939.242503 -939.242503 1775.942222
2 0 1 1 -0.152152 50.628355 50.628355 -101.408862
2 0 0 2 -75.109277 -136.694136 -136.694136 198.278995
Line search:
step= 1.00 grad=-1.5D-06 hess=-4.1D-07 energy= -960.261441 mode=accept
new step= 1.00 predicted energy= -960.261441
--------
Step 33
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.21024978 1.37039206 -0.04593678
2 C 6.0000 -0.99159647 0.69728706 -0.18929488
3 C 6.0000 -1.13811281 -0.78903936 -0.35127590
4 C 6.0000 0.06177704 -1.46592074 0.19262573
5 C 6.0000 1.23518586 -0.82723095 0.39293684
6 C 6.0000 1.34895421 0.56607951 0.23131458
7 C 6.0000 0.33114730 2.84494205 -0.29348990
8 H 1.0000 1.27815811 3.05796112 -0.78196580
9 H 1.0000 0.32890932 3.40374962 0.64305977
10 H 1.0000 -0.49917112 3.20375742 -0.89292623
11 H 1.0000 2.09693871 -1.38452104 0.72700890
12 N 7.0000 -2.22106871 1.38167735 -0.33698370
13 N 7.0000 -0.03729835 -2.85693546 0.50004338
14 N 7.0000 2.64427510 1.10307073 0.46909933
15 O 8.0000 -3.16427774 0.74722368 -0.83717469
16 O 8.0000 -2.35596090 2.54049762 0.05242915
17 O 8.0000 0.97057729 -3.46827098 0.84459962
18 O 8.0000 -1.14421031 -3.37978351 0.41810763
19 O 8.0000 2.77729324 2.30753401 0.69164014
20 O 8.0000 3.60291156 0.32887352 0.46928814
21 O 8.0000 -1.29113171 -1.15477741 -1.72846947
22 H 1.0000 -2.15934349 -0.81500355 -1.96807307
23 H 1.0000 -2.02651359 -1.12568643 0.18789399
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7538282060
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0992325420 2.8050690284 2.3522421624
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261440583541
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397314 2.589665 -0.086808 -0.000037 0.000067 0.000115
2 C -1.873846 1.317681 -0.357715 0.000016 0.000025 0.000035
3 C -2.150721 -1.491068 -0.663815 0.000058 -0.000042 -0.000047
4 C 0.116742 -2.770189 0.364010 -0.000019 0.000018 -0.000046
5 C 2.334163 -1.563240 0.742543 -0.000063 -0.000037 0.000183
6 C 2.549154 1.069735 0.437121 0.000049 -0.000015 -0.000165
7 C 0.625778 5.376161 -0.554615 0.000046 0.000016 -0.000104
8 H 2.415369 5.778709 -1.477701 0.000018 -0.000020 0.000029
9 H 0.621548 6.432154 1.215207 -0.000018 0.000004 -0.000016
10 H -0.943297 6.054224 -1.687386 -0.000017 -0.000006 0.000034
11 H 3.962640 -2.616365 1.373848 0.000004 0.000020 -0.000030
12 N -4.197211 2.610992 -0.636807 0.000068 -0.000081 -0.000034
13 N -0.070484 -5.398825 0.944945 0.000217 -0.000038 -0.000013
14 N 4.996955 2.084501 0.886469 0.000017 -0.000098 0.000038
15 O -5.979618 1.412048 -1.582031 -0.000051 -0.000005 -0.000091
16 O -4.452121 4.800844 0.099077 -0.000052 0.000087 0.000088
17 O 1.834125 -6.554082 1.596062 -0.000133 0.000059 -0.000081
18 O -2.162244 -6.386865 0.790109 -0.000052 -0.000073 0.000042
19 O 5.248323 4.360607 1.307010 0.000054 0.000049 -0.000030
20 O 6.808516 0.621481 0.886826 -0.000044 0.000054 0.000023
21 O -2.439885 -2.182213 -3.266334 -0.000113 0.000042 0.000031
22 H -4.080568 -1.540133 -3.719119 0.000077 -0.000040 0.000001
23 H -3.829555 -2.127239 0.355068 -0.000024 0.000014 0.000038
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1102.07 |
----------------------------------------
| WALL | 0.29 | 1107.87 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 33 -960.26144058 -1.9D-06 0.00016 0.00003 0.00211 0.00736 170874.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38494 0.00004
2 Stretch 1 6 1.42142 0.00003
3 Stretch 1 7 1.50007 0.00001
4 Stretch 2 3 1.50229 0.00005
5 Stretch 2 12 1.41485 0.00003
6 Stretch 3 4 1.48113 0.00001
7 Stretch 3 21 1.43312 -0.00003
8 Stretch 3 23 1.09238 0.00003
9 Stretch 4 5 1.35090 0.00000
10 Stretch 4 13 1.42802 0.00004
11 Stretch 5 6 1.40726 0.00003
12 Stretch 5 11 1.07926 -0.00002
13 Stretch 6 14 1.42224 0.00003
14 Stretch 7 8 1.08665 0.00000
15 Stretch 7 9 1.09059 -0.00001
16 Stretch 7 10 1.08513 -0.00001
17 Stretch 12 15 1.24192 0.00008
18 Stretch 12 16 1.22992 0.00011
19 Stretch 13 17 1.22811 -0.00016
20 Stretch 13 18 1.22692 0.00007
21 Stretch 14 19 1.23205 0.00005
22 Stretch 14 20 1.23222 -0.00007
23 Stretch 21 22 0.96263 -0.00008
24 Bend 1 2 3 125.21525 -0.00001
25 Bend 1 2 12 121.99223 0.00002
26 Bend 1 6 5 121.19015 0.00000
27 Bend 1 6 14 123.26958 0.00002
28 Bend 1 7 8 109.70149 -0.00001
29 Bend 1 7 9 111.21010 0.00001
30 Bend 1 7 10 110.76501 -0.00001
31 Bend 2 1 6 116.12760 -0.00002
32 Bend 2 1 7 122.04657 0.00002
33 Bend 2 3 4 109.48402 0.00001
34 Bend 2 3 21 111.50118 0.00000
35 Bend 2 3 23 109.32962 0.00000
36 Bend 2 12 15 117.05808 0.00000
37 Bend 2 12 16 121.19896 0.00001
38 Bend 3 2 12 112.49322 -0.00001
39 Bend 3 4 5 122.82431 0.00000
40 Bend 3 4 13 117.90519 0.00004
41 Bend 3 21 22 104.20637 0.00002
42 Bend 4 3 21 108.82994 0.00000
43 Bend 4 3 23 109.67947 0.00000
44 Bend 4 5 6 121.41905 0.00002
45 Bend 4 5 11 119.69128 0.00000
46 Bend 4 13 17 119.23178 -0.00001
47 Bend 4 13 18 117.60153 0.00004
48 Bend 5 4 13 119.26689 -0.00004
49 Bend 5 6 14 115.35678 -0.00002
50 Bend 6 1 7 121.59092 0.00000
51 Bend 6 5 11 118.83216 -0.00002
52 Bend 6 14 19 119.84419 0.00003
53 Bend 6 14 20 118.12215 0.00000
54 Bend 8 7 9 106.70072 0.00000
55 Bend 8 7 10 110.71421 0.00002
56 Bend 9 7 10 107.66097 -0.00001
57 Bend 15 12 16 121.70569 -0.00002
58 Bend 17 13 18 123.16171 -0.00003
59 Bend 19 14 20 122.01928 -0.00003
60 Bend 21 3 23 107.98863 0.00000
61 Torsion 1 2 3 4 22.56209 0.00000
62 Torsion 1 2 3 21 -97.92532 0.00000
63 Torsion 1 2 3 23 142.73818 0.00000
64 Torsion 1 2 12 15 159.62770 -0.00004
65 Torsion 1 2 12 16 -22.55626 -0.00004
66 Torsion 1 6 5 4 5.03349 0.00002
67 Torsion 1 6 5 11 -172.19935 -0.00001
68 Torsion 1 6 14 19 13.74292 -0.00002
69 Torsion 1 6 14 20 -167.60893 -0.00001
70 Torsion 2 1 6 5 -2.09117 0.00000
71 Torsion 2 1 6 14 -176.93717 0.00000
72 Torsion 2 1 7 8 -141.68771 0.00000
73 Torsion 2 1 7 9 100.51250 0.00000
74 Torsion 2 1 7 10 -19.16924 0.00002
75 Torsion 2 3 4 5 -18.95208 0.00001
76 Torsion 2 3 4 13 161.74537 0.00002
77 Torsion 2 3 21 22 -68.92297 0.00000
78 Torsion 3 2 1 6 -13.03125 0.00000
79 Torsion 3 2 1 7 161.48096 -0.00002
80 Torsion 3 2 12 15 -14.39530 -0.00003
81 Torsion 3 2 12 16 163.42074 -0.00003
82 Torsion 3 4 5 6 7.03129 -0.00002
83 Torsion 3 4 5 11 -175.75924 0.00001
84 Torsion 3 4 13 17 173.89442 -0.00002
85 Torsion 3 4 13 18 -6.89117 -0.00002
86 Torsion 4 3 2 12 -163.64351 -0.00001
87 Torsion 4 3 21 22 170.20660 0.00000
88 Torsion 4 5 6 14 -179.73425 0.00002
89 Torsion 5 4 3 21 103.14934 0.00001
90 Torsion 5 4 3 23 -138.91412 0.00001
91 Torsion 5 4 13 17 -5.43374 -0.00002
92 Torsion 5 4 13 18 173.78068 -0.00001
93 Torsion 5 6 1 7 -176.63047 0.00001
94 Torsion 5 6 14 19 -161.37870 -0.00002
95 Torsion 5 6 14 20 17.26944 -0.00001
96 Torsion 6 1 2 12 173.73150 0.00001
97 Torsion 6 1 7 8 32.52712 -0.00002
98 Torsion 6 1 7 9 -85.27267 -0.00002
99 Torsion 6 1 7 10 155.04559 0.00000
100 Torsion 6 5 4 13 -173.67525 -0.00003
101 Torsion 7 1 2 12 -11.75630 -0.00001
102 Torsion 7 1 6 14 8.52353 0.00002
103 Torsion 11 5 4 13 3.53423 0.00000
104 Torsion 11 5 6 14 3.03291 -0.00001
105 Torsion 12 2 3 21 75.86907 -0.00001
106 Torsion 12 2 3 23 -43.46743 0.00000
107 Torsion 13 4 3 21 -76.15321 0.00002
108 Torsion 13 4 3 23 41.78332 0.00002
109 Torsion 22 21 3 23 51.20641 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92543E-07
Largest S eigenvalue : 5.89793E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.93D-07 9.27D-07 1.02D-06 1.19D-06 2.94D-06 5.90D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 169358.2
Time prior to 1st pass: 169358.2
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684978
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2614179053 -2.23D+03 4.92D-05 1.61D-04169701.0
d= 0,ls=0.0,diis 2 -960.2614414233 -2.35D-05 5.77D-06 3.05D-06170063.2
d= 0,ls=0.0,diis 3 -960.2614415566 -1.33D-07 3.31D-06 4.17D-06170424.9
Total DFT energy = -960.261441556638
One electron energy = -3859.876604138355
Coulomb energy = 1747.046961987075
Exchange-Corr. energy = -120.217266717019
Nuclear repulsion energy = 1272.785467311662
Numeric. integr. density = 125.999950587386
Total iterative time = 1066.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011731D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565131 7 C s 176 0.454899 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142352D+00
MO Center= -1.8D-01, -2.9D+00, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.383916 13 N s 423 -0.259649 18 O s
394 -0.253235 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141661D+00
MO Center= -2.3D+00, 1.3D+00, -3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.381955 12 N s 365 0.262050 16 O s
336 0.250632 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139475D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391086 14 N s 452 -0.263478 19 O s
481 -0.261191 20 O s 456 -0.151078 19 O s
Vector 21 Occ=2.000000D+00 E=-9.628155D-01
MO Center= -1.6D+00, -2.8D-01, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.268019 16 O s 336 0.260072 15 O s
394 -0.204275 17 O s 423 0.191703 18 O s
369 -0.191665 16 O s 340 0.186276 15 O s
510 0.172436 21 O s
Vector 22 Occ=2.000000D+00 E=-9.606049D-01
MO Center= -8.8D-01, -1.6D+00, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.290637 18 O s 394 0.290535 17 O s
398 0.208388 17 O s 427 -0.205337 18 O s
336 0.203869 15 O s 365 -0.202682 16 O s
279 0.168726 13 N px
Vector 23 Occ=2.000000D+00 E=-9.568472D-01
MO Center= 3.0D+00, 1.2D+00, 5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356234 19 O s 481 -0.355137 20 O s
456 0.254484 19 O s 485 -0.249498 20 O s
309 0.192266 14 N py
Vector 24 Occ=2.000000D+00 E=-9.419273D-01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.460951 21 O s 514 -0.305712 21 O s
64 -0.156572 3 C s 506 0.156343 21 O s
Vector 25 Occ=2.000000D+00 E=-8.114697D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.240146 6 C s 6 0.215496 1 C s
35 0.193167 2 C s 122 0.186324 5 C s
93 0.177415 4 C s
Vector 26 Occ=2.000000D+00 E=-7.508074D-01
MO Center= -3.2D-01, -3.9D-01, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.264139 4 C s 35 -0.206507 2 C s
6 -0.169202 1 C s 122 0.166375 5 C s
Vector 27 Occ=2.000000D+00 E=-7.379423D-01
MO Center= 4.5D-01, 2.7D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250880 6 C s 35 -0.183058 2 C s
93 -0.152164 4 C s 315 -0.150484 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696901D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295271 7 C s 6 -0.220661 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325892D-01
MO Center= 4.1D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207328 13 N s 307 0.171834 14 N s
122 -0.169192 5 C s
Vector 30 Occ=2.000000D+00 E=-6.099269D-01
MO Center= -2.6D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.319284 3 C s 122 0.264731 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747703D-01
MO Center= 1.2D-01, 9.1D-01, -8.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279874 7 C s 6 0.218941 1 C s
278 0.150832 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991283D-01
MO Center= -3.6D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.222072 12 N s 340 0.200561 15 O s
336 0.186837 15 O s 307 0.186644 14 N s
369 0.167494 16 O s 365 0.163779 16 O s
485 -0.158600 20 O s 35 0.157947 2 C s
481 -0.155682 20 O s 151 -0.154125 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903159D-01
MO Center= 1.7D-01, -1.4D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.181162 13 N s 456 0.168179 19 O s
93 -0.163567 4 C s 307 -0.161871 14 N s
452 0.158069 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675023D-01
MO Center= 2.3D-01, -1.6D+00, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.187930 17 O s 427 -0.187748 18 O s
188 -0.179420 7 C s 394 -0.178718 17 O s
423 -0.176049 18 O s 278 0.172856 13 N s
280 -0.168168 13 N py
Vector 35 Occ=2.000000D+00 E=-4.523133D-01
MO Center= -4.1D-01, 1.7D-01, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.166347 7 C s
Vector 36 Occ=2.000000D+00 E=-4.410976D-01
MO Center= 1.2D+00, 3.2D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.404737 7 C s 16 0.259649 1 C py
310 0.229954 14 N pz 14 0.168585 1 C s
101 0.162980 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348607D-01
MO Center= -9.1D-01, -8.2D-01, 1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.227122 13 N pz 252 -0.203303 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.278696D-01
MO Center= 4.5D-01, 7.2D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.197442 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247796D-01
MO Center= 4.5D-01, -2.3D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.154755 14 N px
Vector 40 Occ=2.000000D+00 E=-4.223656D-01
MO Center= -2.3D-01, 6.1D-02, -2.8D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.266470 7 C s 340 0.171671 15 O s
250 0.169169 12 N px 16 0.152327 1 C py
Vector 41 Occ=2.000000D+00 E=-4.135824D-01
MO Center= 2.1D-02, -5.7D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.172159 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089456D-01
MO Center= -1.3D+00, -5.2D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.178677 3 C s 251 -0.163860 12 N py
369 0.151496 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062214D-01
MO Center= 8.1D-01, -6.6D-01, 3.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.144711 14 N py 427 -0.143451 18 O s
456 -0.137256 19 O s
Vector 44 Occ=2.000000D+00 E=-3.840110D-01
MO Center= 6.6D-01, 5.1D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.142485 1 C s 182 -0.141985 7 C py
124 -0.133803 5 C py
Vector 45 Occ=2.000000D+00 E=-3.750371D-01
MO Center= -4.7D-01, 4.0D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147811 3 C py
Vector 46 Occ=2.000000D+00 E=-3.322345D-01
MO Center= 3.2D-01, 2.5D+00, -4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.240970 7 C pz 215 0.211565 9 H s
179 0.165267 7 C pz 187 0.158611 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.204100D-01
MO Center= -2.0D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.158287 21 O pz 181 -0.151966 7 C px
123 -0.150950 5 C px
Vector 48 Occ=2.000000D+00 E=-3.055832D-01
MO Center= 6.0D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.205306 1 C py 188 -0.169012 7 C s
182 0.167642 7 C py
Vector 49 Occ=2.000000D+00 E=-2.937862D-01
MO Center= 1.7D-01, 1.3D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179291 7 C px 225 0.170108 10 H s
Vector 50 Occ=2.000000D+00 E=-2.668928D-01
MO Center= -5.3D-01, -4.0D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175424 21 O s 511 -0.166143 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490968D-01
MO Center= 3.7D-01, -1.8D-02, -4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.185412 5 C pz 154 0.179869 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206020D-01
MO Center= -4.3D-01, 5.2D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.187813 16 O px 370 -0.174129 16 O px
453 0.162136 19 O px 337 -0.161157 15 O px
257 0.159164 12 N s 457 0.150988 19 O px
Vector 53 Occ=2.000000D+00 E=-2.117173D-01
MO Center= -1.0D+00, -9.4D-01, 7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.206422 17 O py 400 -0.186172 17 O py
339 0.175327 15 O pz 368 -0.173292 16 O pz
425 -0.166294 18 O py 343 0.163361 15 O pz
372 -0.157611 16 O pz 429 -0.152915 18 O py
188 -0.152012 7 C s
Vector 54 Occ=2.000000D+00 E=-2.099829D-01
MO Center= -9.7D-01, -8.9D-02, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.218717 12 N s 188 -0.195962 7 C s
368 0.177744 16 O pz 372 0.166090 16 O pz
44 -0.164511 2 C px 339 -0.162365 15 O pz
45 0.157246 2 C py 343 -0.150735 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078098D-01
MO Center= -4.1D-01, -2.3D+00, 3.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.261319 17 O pz 401 -0.237785 17 O pz
426 0.233744 18 O pz 430 0.212342 18 O pz
44 0.191052 2 C px 393 -0.176013 17 O pz
257 0.169593 12 N s 422 0.156707 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.070264D-01
MO Center= 2.1D+00, 6.1D-01, 4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.261522 20 O pz 315 0.258788 14 N s
488 0.239487 20 O pz 455 -0.201673 19 O pz
188 -0.191156 7 C s 459 -0.187589 19 O pz
480 0.176195 20 O pz 160 -0.168006 6 C px
Vector 57 Occ=2.000000D+00 E=-2.031298D-01
MO Center= 1.5D+00, 9.3D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.207310 19 O pz 459 -0.189877 19 O pz
482 -0.172468 20 O px 484 0.162878 20 O pz
188 -0.160349 7 C s 483 -0.155854 20 O py
486 -0.155099 20 O px 487 -0.150315 20 O py
Vector 58 Occ=2.000000D+00 E=-1.928399D-01
MO Center= -9.9D-01, -9.2D-01, -2.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.192091 16 O px 425 -0.188621 18 O py
370 0.181761 16 O px 429 -0.178335 18 O py
Vector 59 Occ=2.000000D+00 E=-1.903526D-01
MO Center= -1.5D+00, 6.5D-01, -3.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.227389 16 O px 338 -0.223059 15 O py
370 -0.222063 16 O px 342 -0.203168 15 O py
512 -0.162679 21 O py 362 -0.154125 16 O px
334 -0.152987 15 O py 516 -0.152729 21 O py
Vector 60 Occ=2.000000D+00 E=-1.831655D-01
MO Center= 4.7D-02, -1.3D+00, 2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.195032 13 N px 400 0.182705 17 O py
396 0.182549 17 O py 429 -0.177954 18 O py
425 -0.174812 18 O py 132 -0.165891 5 C py
431 -0.160925 18 O s 395 0.159189 17 O px
402 0.152671 17 O s 453 -0.151299 19 O px
Vector 61 Occ=2.000000D+00 E=-1.819998D-01
MO Center= 1.9D+00, 6.1D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.258946 19 O px 457 0.251923 19 O px
483 -0.232397 20 O py 487 -0.206630 20 O py
449 0.175536 19 O px 460 -0.164651 19 O s
479 -0.159530 20 O py 317 0.157542 14 N py
Vector 62 Occ=2.000000D+00 E=-1.746191D-01
MO Center= -3.6D-01, -1.5D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.182198 21 O py 512 -0.179368 21 O py
38 -0.175708 2 C pz 9 -0.169681 1 C pz
96 0.157828 4 C pz 188 -0.151581 7 C s
Vector 63 Occ=2.000000D+00 E=-1.097501D-01
MO Center= 1.8D-01, 7.2D-02, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219170 6 C pz 158 -0.213611 6 C pz
38 0.194892 2 C pz 42 0.187626 2 C pz
96 0.169450 4 C pz 100 0.164109 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.799370D-02
MO Center= -7.6D-01, 6.1D-02, 3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.219244 12 N pz 13 -0.218347 1 C pz
252 0.194610 12 N pz 9 -0.191502 1 C pz
129 0.170680 5 C pz 285 -0.168837 13 N pz
372 -0.166473 16 O pz 227 0.160946 10 H s
343 -0.160606 15 O pz 281 -0.151745 13 N pz
Vector 65 Occ=0.000000D+00 E= 3.125322D-02
MO Center= 1.3D+00, -9.2D-02, 4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.869725 7 C s 16 0.547537 1 C py
101 0.340673 4 C s 74 0.331170 3 C py
14 0.295536 1 C s 314 -0.281126 14 N pz
547 0.273987 23 H s 310 -0.246117 14 N pz
43 -0.231142 2 C s 207 -0.229400 8 H s
Vector 66 Occ=0.000000D+00 E= 8.352734D-02
MO Center= -7.9D-02, -6.3D-02, -8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.697090 3 C pz 227 -0.684647 10 H s
537 -0.672043 22 H s 104 0.565833 4 C pz
44 -0.564759 2 C px 257 -0.392324 12 N s
189 -0.382609 7 C px 547 0.360630 23 H s
188 0.322728 7 C s 289 -0.284290 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.793667D-02
MO Center= 1.2D-01, 3.1D+00, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.797130 7 C s 101 -3.770047 4 C s
14 -3.554730 1 C s 16 -3.473961 1 C py
45 -3.258424 2 C py 43 3.011599 2 C s
74 -2.811636 3 C py 44 -2.595537 2 C px
227 -1.914955 10 H s 217 -1.851646 9 H s
Vector 68 Occ=0.000000D+00 E= 1.120031D-01
MO Center= -1.5D+00, 1.3D-01, -2.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.961433 7 C s 101 5.865435 4 C s
14 5.735750 1 C s 72 4.822946 3 C s
16 4.166251 1 C py 547 -4.021183 23 H s
73 -3.645850 3 C px 102 -2.873507 4 C px
190 2.636724 7 C py 45 2.595169 2 C py
Vector 69 Occ=0.000000D+00 E= 1.192414D-01
MO Center= -1.8D-01, 1.2D+00, -9.2D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.521311 7 C s 217 3.694696 9 H s
227 -3.084034 10 H s 237 2.682630 11 H s
191 -2.359117 7 C pz 101 2.144378 4 C s
75 -1.868799 3 C pz 131 -1.800981 5 C px
537 -1.794306 22 H s 14 1.768678 1 C s
Vector 70 Occ=0.000000D+00 E= 1.246716D-01
MO Center= 1.7D+00, 2.7D-01, 4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.646440 11 H s 188 -4.415251 7 C s
131 3.929985 5 C px 132 -3.046509 5 C py
217 3.028877 9 H s 207 -2.943842 8 H s
103 2.413561 4 C py 286 2.355367 13 N s
547 2.087109 23 H s 45 1.899970 2 C py
Vector 71 Occ=0.000000D+00 E= 1.374069D-01
MO Center= -1.6D+00, 3.4D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.176653 23 H s 227 3.801912 10 H s
75 -3.681370 3 C pz 188 -3.072110 7 C s
16 2.796295 1 C py 74 2.491290 3 C py
537 -2.407831 22 H s 217 -2.296615 9 H s
104 2.097166 4 C pz 46 1.710189 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407211D-01
MO Center= 4.9D-01, 1.7D+00, -8.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.937358 8 H s 227 -4.790637 10 H s
237 -4.079754 11 H s 547 3.706692 23 H s
189 -3.144631 7 C px 188 2.918604 7 C s
131 2.838521 5 C px 73 2.823567 3 C px
132 -2.241748 5 C py 16 -2.196834 1 C py
Vector 73 Occ=0.000000D+00 E= 1.456280D-01
MO Center= -4.3D-01, 7.3D-01, -8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.676989 9 H s 227 -3.237767 10 H s
191 -2.505496 7 C pz 188 -1.906621 7 C s
17 1.836589 1 C pz 75 1.797841 3 C pz
207 -1.621950 8 H s 46 -1.525621 2 C pz
44 1.446669 2 C px 537 1.394179 22 H s
Vector 74 Occ=0.000000D+00 E= 1.518521D-01
MO Center= 1.8D-01, 1.3D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.311523 7 C s 257 7.336455 12 N s
44 6.861437 2 C px 16 6.207788 1 C py
315 5.728313 14 N s 43 -5.491807 2 C s
14 4.754694 1 C s 190 4.315182 7 C py
101 4.227790 4 C s 45 3.515360 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668127D-01
MO Center= 2.6D-01, -1.7D+00, 6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.286204 13 N s 103 -9.213767 4 C py
45 -3.941773 2 C py 161 -3.712107 6 C py
237 -2.770032 11 H s 72 2.196631 3 C s
97 2.124895 4 C s 132 2.108410 5 C py
131 2.079849 5 C px 489 2.028620 20 O s
Vector 76 Occ=0.000000D+00 E= 1.780307D-01
MO Center= 1.0D+00, 1.4D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.597908 7 C s 16 9.915408 1 C py
101 8.988008 4 C s 14 8.626581 1 C s
44 5.595429 2 C px 72 5.591617 3 C s
190 5.474928 7 C py 315 -5.101516 14 N s
74 4.603374 3 C py 45 4.494205 2 C py
Vector 77 Occ=0.000000D+00 E= 1.820031D-01
MO Center= -3.2D-01, 2.9D-01, -1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.175590 7 C s 160 11.074698 6 C px
16 -10.914285 1 C py 257 9.874228 12 N s
14 -8.985939 1 C s 45 -8.885156 2 C py
101 -8.457621 4 C s 44 8.377788 2 C px
15 -7.898965 1 C px 102 6.631730 4 C px
Vector 78 Occ=0.000000D+00 E= 1.860574D-01
MO Center= 1.0D-02, 9.0D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.175379 7 C s 16 -7.618662 1 C py
44 -7.034407 2 C px 101 -6.709277 4 C s
14 -6.605031 1 C s 45 -4.172536 2 C py
17 3.972609 1 C pz 190 -3.948265 7 C py
160 -3.876363 6 C px 315 3.657528 14 N s
Vector 79 Occ=0.000000D+00 E= 1.945730D-01
MO Center= 3.0D-01, 3.6D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.782807 7 C s 14 11.585975 1 C s
101 10.658685 4 C s 16 9.555852 1 C py
190 7.356474 7 C py 286 -6.891304 13 N s
45 6.798821 2 C py 72 6.445034 3 C s
46 6.428359 2 C pz 17 -6.351656 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.974551D-01
MO Center= 6.3D-02, 9.0D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.573780 4 C py 16 -3.392303 1 C py
191 2.947856 7 C pz 547 -2.755885 23 H s
237 -2.737766 11 H s 460 -2.678762 19 O s
315 2.566660 14 N s 373 -2.413712 16 O s
207 2.135338 8 H s 188 2.095006 7 C s
Vector 81 Occ=0.000000D+00 E= 2.095176D-01
MO Center= -8.2D-01, 9.1D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.779176 3 C px 14 5.138869 1 C s
72 5.070972 3 C s 101 4.937426 4 C s
547 -4.750747 23 H s 207 -4.699286 8 H s
46 -3.978146 2 C pz 188 -3.629057 7 C s
130 3.547128 5 C s 189 3.399009 7 C px
Vector 82 Occ=0.000000D+00 E= 2.158883D-01
MO Center= -1.1D+00, 2.2D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.170234 23 H s 73 6.977865 3 C px
189 4.327339 7 C px 207 -4.114139 8 H s
286 -3.981895 13 N s 15 -3.755263 1 C px
257 -3.607585 12 N s 74 2.692033 3 C py
160 2.636387 6 C px 103 -2.545736 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174509D-01
MO Center= -7.2D-02, 1.0D+00, 8.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.958096 7 C s 74 -10.539135 3 C py
101 -9.782520 4 C s 16 -9.422500 1 C py
14 -8.719336 1 C s 44 -6.984680 2 C px
43 5.900895 2 C s 72 -5.544647 3 C s
217 -5.069977 9 H s 286 4.471572 13 N s
Vector 84 Occ=0.000000D+00 E= 2.205863D-01
MO Center= -3.6D-01, 6.6D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.170873 7 C s 14 9.158651 1 C s
101 8.958765 4 C s 102 -8.470928 4 C px
160 -7.747338 6 C px 16 7.287465 1 C py
72 7.284815 3 C s 257 -7.163560 12 N s
45 7.045754 2 C py 315 6.468687 14 N s
Vector 85 Occ=0.000000D+00 E= 2.231480D-01
MO Center= 4.2D-01, 7.3D-01, -6.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.684678 12 N s 44 -9.173063 2 C px
315 6.940787 14 N s 188 6.376073 7 C s
344 5.754984 15 O s 160 -5.086940 6 C px
489 -4.700951 20 O s 227 -4.569388 10 H s
15 3.844303 1 C px 102 -3.749042 4 C px
Vector 86 Occ=0.000000D+00 E= 2.298886D-01
MO Center= 1.4D+00, -7.6D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.376981 11 H s 131 -7.364199 5 C px
132 5.243090 5 C py 103 -5.191560 4 C py
133 -5.023580 5 C pz 73 -4.942193 3 C px
286 -3.653097 13 N s 162 3.081640 6 C pz
130 -2.626293 5 C s 45 -2.378119 2 C py
Vector 87 Occ=0.000000D+00 E= 2.359451D-01
MO Center= 4.4D-01, 1.1D+00, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.785960 7 C s 16 12.951948 1 C py
14 12.586905 1 C s 101 12.435567 4 C s
74 9.430959 3 C py 72 8.343472 3 C s
190 8.225652 7 C py 227 -7.946535 10 H s
191 -7.227312 7 C pz 15 7.073588 1 C px
Vector 88 Occ=0.000000D+00 E= 2.400693D-01
MO Center= 6.4D-01, 1.8D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.402753 7 C s 237 -5.573551 11 H s
14 5.157577 1 C s 131 5.097408 5 C px
286 4.840207 13 N s 45 4.253839 2 C py
489 -4.222596 20 O s 373 4.101164 16 O s
315 3.593114 14 N s 101 3.473945 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443492D-01
MO Center= -5.0D-01, -7.8D-01, 2.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.182530 7 C s 257 -7.764834 12 N s
344 7.291577 15 O s 45 -5.216282 2 C py
44 -4.927209 2 C px 431 4.626512 18 O s
101 -4.454209 4 C s 14 -4.385973 1 C s
16 -4.155269 1 C py 258 4.134308 12 N px
Vector 90 Occ=0.000000D+00 E= 2.475729D-01
MO Center= -5.3D-01, -3.6D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.873708 7 C s 75 12.194961 3 C pz
16 -11.234882 1 C py 74 -8.555367 3 C py
101 -7.315937 4 C s 286 -7.027027 13 N s
46 -6.191624 2 C pz 14 -5.688381 1 C s
547 -5.577316 23 H s 103 -5.553880 4 C py
Vector 91 Occ=0.000000D+00 E= 2.509175D-01
MO Center= 3.3D-01, -1.5D-01, -3.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.631864 7 C s 45 16.965376 2 C py
286 13.943235 13 N s 103 11.801411 4 C py
315 -10.511510 14 N s 101 10.505309 4 C s
14 10.393891 1 C s 257 -8.788768 12 N s
190 8.199011 7 C py 161 6.171455 6 C py
Vector 92 Occ=0.000000D+00 E= 2.576952D-01
MO Center= 1.8D-01, 9.8D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.881488 8 H s 16 7.769383 1 C py
188 -7.248215 7 C s 189 6.492658 7 C px
257 6.161634 12 N s 132 5.631275 5 C py
46 5.518605 2 C pz 286 -4.733365 13 N s
44 4.585934 2 C px 101 4.331864 4 C s
Vector 93 Occ=0.000000D+00 E= 2.615070D-01
MO Center= 2.1D-01, 1.1D+00, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.364064 7 C s 16 15.032021 1 C py
74 8.081610 3 C py 101 7.696865 4 C s
14 7.117882 1 C s 227 6.813288 10 H s
43 -6.556125 2 C s 315 6.327778 14 N s
161 -6.200917 6 C py 132 5.688585 5 C py
Vector 94 Occ=0.000000D+00 E= 2.685847D-01
MO Center= 7.3D-02, 2.7D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -7.494946 1 C py 373 7.145022 16 O s
259 -6.388659 12 N py 74 -6.291762 3 C py
315 6.187640 14 N s 286 5.299170 13 N s
103 5.103214 4 C py 257 -4.366850 12 N s
344 -4.338319 15 O s 132 -4.194512 5 C py
Vector 95 Occ=0.000000D+00 E= 2.740070D-01
MO Center= 3.8D-01, 8.9D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.919409 7 C s 315 -9.700151 14 N s
74 -7.305701 3 C py 160 6.256855 6 C px
16 -5.938448 1 C py 73 5.245000 3 C px
15 -4.989738 1 C px 43 4.978164 2 C s
287 4.519967 13 N px 101 -4.516003 4 C s
Vector 96 Occ=0.000000D+00 E= 2.793796D-01
MO Center= 2.8D-01, 8.2D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.958929 7 C s 315 10.457634 14 N s
16 10.416454 1 C py 45 9.972857 2 C py
14 8.208994 1 C s 44 7.796681 2 C px
43 -7.312288 2 C s 101 7.257481 4 C s
190 6.458262 7 C py 460 -6.257063 19 O s
Vector 97 Occ=0.000000D+00 E= 2.800404D-01
MO Center= 4.7D-01, -9.6D-02, 2.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.701942 14 N s 188 -11.942082 7 C s
257 11.663599 12 N s 160 -11.304405 6 C px
287 8.871258 13 N px 489 -8.316780 20 O s
402 -8.276657 17 O s 131 7.923617 5 C px
102 -6.292354 4 C px 15 5.671611 1 C px
Vector 98 Occ=0.000000D+00 E= 2.874307D-01
MO Center= 4.1D-01, 6.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -10.789549 6 C py 16 9.313453 1 C py
315 7.599485 14 N s 317 7.441656 14 N py
460 -7.403239 19 O s 132 5.686788 5 C py
74 5.646604 3 C py 43 -5.346275 2 C s
45 -4.832602 2 C py 257 4.829869 12 N s
Vector 99 Occ=0.000000D+00 E= 2.931299D-01
MO Center= -1.8D-01, 3.8D-01, 3.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.113655 7 C s 257 9.870256 12 N s
15 8.415382 1 C px 102 -7.521136 4 C px
344 -6.347970 15 O s 160 -6.283500 6 C px
14 5.889439 1 C s 131 5.406937 5 C px
16 4.975910 1 C py 161 4.813055 6 C py
Vector 100 Occ=0.000000D+00 E= 2.991630D-01
MO Center= 1.7D-01, 4.8D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.314166 7 C s 16 -10.344233 1 C py
17 -8.771489 1 C pz 315 -8.681976 14 N s
14 -7.488380 1 C s 101 -6.813586 4 C s
162 6.671044 6 C pz 45 -5.896363 2 C py
191 5.540365 7 C pz 44 -5.304843 2 C px
Vector 101 Occ=0.000000D+00 E= 3.004713D-01
MO Center= 1.8D-01, 7.8D-01, -5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.414401 7 C s 16 -18.036448 1 C py
257 -11.887974 12 N s 74 -11.691245 3 C py
315 -10.309844 14 N s 43 9.945001 2 C s
44 -9.917662 2 C px 101 -9.249362 4 C s
161 9.167676 6 C py 14 -7.749632 1 C s
Vector 102 Occ=0.000000D+00 E= 3.025203D-01
MO Center= -2.6D-02, -3.2D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.343862 7 C s 286 17.852992 13 N s
103 13.743737 4 C py 17 10.322617 1 C pz
14 -9.187209 1 C s 46 -8.520106 2 C pz
44 -8.065595 2 C px 132 -7.411487 5 C py
257 -7.224452 12 N s 431 -6.969052 18 O s
Vector 103 Occ=0.000000D+00 E= 3.104227D-01
MO Center= 3.5D-01, 2.0D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -41.820575 7 C s 14 20.310244 1 C s
16 18.302043 1 C py 101 18.180341 4 C s
44 14.376949 2 C px 72 13.293663 3 C s
45 12.418323 2 C py 190 11.202143 7 C py
315 -9.656200 14 N s 286 -9.110971 13 N s
Vector 104 Occ=0.000000D+00 E= 3.166252D-01
MO Center= 2.7D-01, -1.1D-01, 4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.147308 7 C s 286 14.433790 13 N s
74 -11.848092 3 C py 402 -10.249417 17 O s
15 -9.904884 1 C px 14 -9.473550 1 C s
103 9.355164 4 C py 287 9.171761 13 N px
160 8.584456 6 C px 101 -8.452786 4 C s
Vector 105 Occ=0.000000D+00 E= 3.173560D-01
MO Center= -2.5D-02, 4.6D-01, 7.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -21.069011 6 C px 315 20.812824 14 N s
44 -20.176778 2 C px 257 -20.114504 12 N s
161 -10.128662 6 C py 131 8.516801 5 C px
373 8.146306 16 O s 460 -7.634820 19 O s
45 7.572266 2 C py 74 -7.209003 3 C py
Vector 106 Occ=0.000000D+00 E= 3.250140D-01
MO Center= -6.5D-01, -1.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.178337 12 N s 44 6.175654 2 C px
103 -6.003250 4 C py 132 5.101181 5 C py
162 -4.914668 6 C pz 317 4.609428 14 N py
15 -4.461960 1 C px 161 -4.218191 6 C py
17 4.094096 1 C pz 373 -4.074556 16 O s
Vector 107 Occ=0.000000D+00 E= 3.265117D-01
MO Center= 1.3D-01, 9.5D-02, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.303176 7 C s 45 18.563953 2 C py
103 17.789181 4 C py 286 13.466700 13 N s
101 12.318647 4 C s 161 11.810077 6 C py
257 -10.788276 12 N s 14 10.705853 1 C s
17 -10.664669 1 C pz 16 9.736495 1 C py
Vector 108 Occ=0.000000D+00 E= 3.319693D-01
MO Center= -1.8D-01, -2.2D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.268968 12 N s 188 -12.023968 7 C s
44 -8.479579 2 C px 160 -8.106666 6 C px
45 7.455109 2 C py 16 6.640520 1 C py
315 5.973995 14 N s 15 5.911882 1 C px
287 5.720358 13 N px 132 5.378735 5 C py
Vector 109 Occ=0.000000D+00 E= 3.404527D-01
MO Center= -6.5D-02, -8.3D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.480227 7 C s 16 -15.378047 1 C py
101 -12.849739 4 C s 14 -11.100330 1 C s
103 -11.034558 4 C py 257 9.861677 12 N s
45 -9.286769 2 C py 72 -8.835674 3 C s
315 8.670105 14 N s 286 -8.639673 13 N s
Vector 110 Occ=0.000000D+00 E= 3.419428D-01
MO Center= 1.5D-02, -1.9D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.590589 12 N s 315 5.131984 14 N s
44 3.986875 2 C px 45 -3.642310 2 C py
102 3.565221 4 C px 287 -3.288179 13 N px
46 3.074455 2 C pz 286 -2.596342 13 N s
188 2.381620 7 C s 17 -2.373215 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.468424D-01
MO Center= 2.8D-02, 1.6D-01, -9.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.659962 7 C s 16 14.296272 1 C py
286 11.989395 13 N s 44 11.907899 2 C px
257 11.016450 12 N s 101 8.096494 4 C s
43 -8.063901 2 C s 14 7.022120 1 C s
103 6.563147 4 C py 344 -6.305673 15 O s
Vector 112 Occ=0.000000D+00 E= 3.518777D-01
MO Center= -4.7D-03, -2.0D-01, -4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.989804 7 C s 15 -11.940964 1 C px
44 11.145549 2 C px 45 -10.890204 2 C py
160 10.449185 6 C px 257 6.557661 12 N s
103 -5.659715 4 C py 227 5.284946 10 H s
190 -5.027822 7 C py 14 -4.933317 1 C s
Vector 113 Occ=0.000000D+00 E= 3.585876D-01
MO Center= 1.8D-01, 4.9D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.932441 7 C s 45 -9.188624 2 C py
101 -8.452724 4 C s 16 -8.300663 1 C py
286 -7.713157 13 N s 14 -7.642066 1 C s
103 -6.821184 4 C py 44 -5.855543 2 C px
190 -5.064231 7 C py 72 -4.768473 3 C s
Vector 114 Occ=0.000000D+00 E= 3.670815D-01
MO Center= -1.4D-02, 6.3D-02, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.179241 3 C px 162 -5.099382 6 C pz
286 4.794418 13 N s 16 -4.272148 1 C py
287 -4.089279 13 N px 102 3.735502 4 C px
17 3.731059 1 C pz 74 3.720620 3 C py
132 -3.568382 5 C py 431 -3.531893 18 O s
Vector 115 Occ=0.000000D+00 E= 3.676942D-01
MO Center= 2.4D-01, 7.0D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.175284 7 C s 16 14.647526 1 C py
101 10.266971 4 C s 14 8.973125 1 C s
15 8.832240 1 C px 74 7.683327 3 C py
72 7.116799 3 C s 43 -6.731934 2 C s
160 -5.315407 6 C px 102 -5.148231 4 C px
Vector 116 Occ=0.000000D+00 E= 3.755885D-01
MO Center= -5.1D-01, -3.2D-01, 1.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.828468 7 C s 101 11.566349 4 C s
16 10.837717 1 C py 14 9.949917 1 C s
257 -9.579172 12 N s 286 -8.731380 13 N s
72 8.621959 3 C s 15 6.368660 1 C px
45 6.298391 2 C py 44 -5.838346 2 C px
Vector 117 Occ=0.000000D+00 E= 3.778994D-01
MO Center= 1.8D-04, -6.7D-02, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.531610 14 N s 188 4.350952 7 C s
75 4.331064 3 C pz 16 -4.156651 1 C py
74 -3.877564 3 C py 104 -3.807143 4 C pz
17 -3.733581 1 C pz 162 3.652722 6 C pz
460 3.566014 19 O s 161 3.315223 6 C py
Vector 118 Occ=0.000000D+00 E= 3.797943D-01
MO Center= 6.3D-01, -4.8D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.961082 7 C s 16 -18.412267 1 C py
14 -18.177599 1 C s 101 -17.829552 4 C s
45 -11.467350 2 C py 72 -11.455992 3 C s
190 -9.663468 7 C py 74 -8.068823 3 C py
44 -7.814905 2 C px 315 7.200313 14 N s
Vector 119 Occ=0.000000D+00 E= 3.856600D-01
MO Center= -1.9D-01, 1.4D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.271795 7 C s 16 9.359815 1 C py
74 9.158182 3 C py 315 7.809775 14 N s
132 -7.607175 5 C py 101 7.148291 4 C s
46 7.116031 2 C pz 287 -6.257980 13 N px
75 -6.092173 3 C pz 103 5.214782 4 C py
Vector 120 Occ=0.000000D+00 E= 3.956862D-01
MO Center= -1.9D-01, -1.5D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.958947 4 C py 188 -11.196716 7 C s
132 11.056066 5 C py 161 -10.080971 6 C py
160 -9.037443 6 C px 16 8.624903 1 C py
74 8.468283 3 C py 257 -8.273453 12 N s
14 7.859806 1 C s 15 7.021416 1 C px
Vector 121 Occ=0.000000D+00 E= 4.010507D-01
MO Center= -2.9D-01, -4.6D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -13.164439 1 C px 188 12.487380 7 C s
16 -10.595540 1 C py 160 9.252795 6 C px
72 -7.491854 3 C s 101 -6.769760 4 C s
102 6.319142 4 C px 14 -5.968906 1 C s
44 5.906008 2 C px 257 -5.676278 12 N s
Vector 122 Occ=0.000000D+00 E= 4.096553D-01
MO Center= 6.2D-01, 2.3D-01, -5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.139200 14 N s 45 8.335244 2 C py
259 -8.119522 12 N py 161 7.454139 6 C py
160 6.661764 6 C px 373 5.766844 16 O s
131 -5.622189 5 C px 74 -5.489921 3 C py
16 -4.673488 1 C py 75 4.635677 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.131237D-01
MO Center= -5.8D-01, -3.3D-02, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.072897 7 C s 72 6.854785 3 C s
101 6.849315 4 C s 14 6.749645 1 C s
46 -6.719275 2 C pz 75 6.247857 3 C pz
287 5.727636 13 N px 102 -5.586707 4 C px
16 5.529867 1 C py 286 -4.531990 13 N s
Vector 124 Occ=0.000000D+00 E= 4.146950D-01
MO Center= 5.6D-01, -5.0D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.846318 7 C s 45 -14.912962 2 C py
103 -11.452242 4 C py 14 -10.976058 1 C s
132 10.900792 5 C py 161 -8.909184 6 C py
101 -8.543865 4 C s 317 8.239149 14 N py
259 7.303503 12 N py 460 -5.727801 19 O s
Vector 125 Occ=0.000000D+00 E= 4.180695D-01
MO Center= 2.1D-01, 2.8D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.081927 7 C s 15 12.784284 1 C px
257 11.170333 12 N s 160 -7.748869 6 C px
16 7.530150 1 C py 43 -6.627345 2 C s
316 4.970842 14 N px 258 4.884661 12 N px
131 4.851544 5 C px 73 4.152692 3 C px
Vector 126 Occ=0.000000D+00 E= 4.227534D-01
MO Center= 1.4D-01, 3.1D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.565522 1 C py 287 10.154652 13 N px
188 -8.897837 7 C s 102 -8.720581 4 C px
131 7.301956 5 C px 431 6.812707 18 O s
14 6.780650 1 C s 402 -5.691056 17 O s
72 5.398396 3 C s 74 4.935280 3 C py
Vector 127 Occ=0.000000D+00 E= 4.278611D-01
MO Center= -5.7D-01, 3.9D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.016960 7 C s 257 -8.406761 12 N s
72 8.196787 3 C s 101 7.797567 4 C s
286 -7.499053 13 N s 259 7.069316 12 N py
14 6.660876 1 C s 160 6.116563 6 C px
104 -5.921644 4 C pz 74 5.753438 3 C py
Vector 128 Occ=0.000000D+00 E= 4.318368D-01
MO Center= -5.5D-01, -2.9D-01, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.797873 13 N px 188 7.847741 7 C s
45 -5.866970 2 C py 431 -5.557913 18 O s
73 -5.536444 3 C px 102 4.918502 4 C px
315 -4.867461 14 N s 15 4.371652 1 C px
74 4.214332 3 C py 402 3.992582 17 O s
Vector 129 Occ=0.000000D+00 E= 4.336323D-01
MO Center= -2.4D-01, -1.2D+00, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.614677 4 C pz 188 -6.471122 7 C s
289 -5.810679 13 N pz 132 -4.953280 5 C py
15 4.714752 1 C px 46 -4.610958 2 C pz
16 -4.126683 1 C py 103 3.822334 4 C py
44 -3.637911 2 C px 286 -3.396228 13 N s
Vector 130 Occ=0.000000D+00 E= 4.404541D-01
MO Center= 5.1D-01, 2.0D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.046951 7 C s 16 24.653490 1 C py
101 15.209075 4 C s 43 -12.075327 2 C s
14 11.300606 1 C s 74 10.540013 3 C py
162 8.366753 6 C pz 17 -7.613456 1 C pz
44 7.548407 2 C px 131 -6.928526 5 C px
Vector 131 Occ=0.000000D+00 E= 4.472836D-01
MO Center= 5.1D-01, -6.0D-02, -6.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.839960 2 C px 160 -12.147121 6 C px
131 11.604241 5 C px 287 9.622765 13 N px
102 -9.144607 4 C px 73 8.373940 3 C px
74 -7.012046 3 C py 188 6.269501 7 C s
161 -5.908196 6 C py 257 -5.624044 12 N s
Vector 132 Occ=0.000000D+00 E= 4.479993D-01
MO Center= 1.8D-01, 5.5D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.820870 1 C py 101 8.761225 4 C s
161 -8.419343 6 C py 17 -7.366445 1 C pz
131 -6.513268 5 C px 188 -6.280604 7 C s
43 -5.650765 2 C s 216 -5.129935 9 H s
14 5.094848 1 C s 257 4.880830 12 N s
Vector 133 Occ=0.000000D+00 E= 4.520209D-01
MO Center= -5.3D-01, 4.4D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.580924 7 C s 16 16.336022 1 C py
101 10.508279 4 C s 74 9.512763 3 C py
14 7.974238 1 C s 72 7.924434 3 C s
286 -7.167852 13 N s 104 -5.642739 4 C pz
160 5.216595 6 C px 43 -5.067647 2 C s
Vector 134 Occ=0.000000D+00 E= 4.523752D-01
MO Center= -3.4D-01, 1.4D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.892804 7 C s 317 -8.747232 14 N py
15 8.578944 1 C px 44 -8.158388 2 C px
259 7.900773 12 N py 132 -7.746050 5 C py
344 7.579885 15 O s 161 7.315754 6 C py
14 -7.295982 1 C s 373 -6.975290 16 O s
Vector 135 Occ=0.000000D+00 E= 4.561127D-01
MO Center= 8.0D-01, 3.2D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.065659 7 C s 45 12.813095 2 C py
14 12.323571 1 C s 160 -10.972011 6 C px
15 10.756324 1 C px 101 10.708161 4 C s
16 10.582913 1 C py 316 8.874614 14 N px
17 -7.820665 1 C pz 43 -6.887365 2 C s
Vector 136 Occ=0.000000D+00 E= 4.586406D-01
MO Center= -2.9D-01, -6.7D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.064748 2 C px 160 5.801249 6 C px
15 -5.800857 1 C px 45 -5.123130 2 C py
188 -4.775753 7 C s 46 4.567755 2 C pz
16 4.558366 1 C py 73 -4.548921 3 C px
162 4.538369 6 C pz 72 4.392986 3 C s
Vector 137 Occ=0.000000D+00 E= 4.704865D-01
MO Center= -4.4D-01, 8.5D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -15.259796 2 C py 46 11.999343 2 C pz
103 -11.545826 4 C py 74 11.006436 3 C py
17 -10.200369 1 C pz 161 -9.407467 6 C py
16 8.630176 1 C py 132 8.459262 5 C py
257 8.340296 12 N s 191 7.999019 7 C pz
Vector 138 Occ=0.000000D+00 E= 4.713097D-01
MO Center= 2.5D-01, 1.6D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.277884 7 C s 16 14.091368 1 C py
101 10.556539 4 C s 14 8.209261 1 C s
45 7.311729 2 C py 72 5.580853 3 C s
316 -5.171671 14 N px 43 -5.163198 2 C s
75 -5.064591 3 C pz 97 -4.955553 4 C s
Vector 139 Occ=0.000000D+00 E= 4.766336D-01
MO Center= 2.9D-02, -4.4D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.004888 7 C s 16 -10.954438 1 C py
14 -7.940359 1 C s 101 -7.382559 4 C s
44 -7.040488 2 C px 316 -6.838133 14 N px
74 -6.373624 3 C py 132 -6.289919 5 C py
257 -6.269482 12 N s 43 5.922447 2 C s
Vector 140 Occ=0.000000D+00 E= 4.802617D-01
MO Center= 3.4D-01, -7.0D-01, -9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -16.829973 4 C py 132 16.377474 5 C py
161 -14.192589 6 C py 74 11.559878 3 C py
317 10.260805 14 N py 45 -8.488922 2 C py
288 7.336958 13 N py 259 6.298627 12 N py
489 5.496555 20 O s 131 5.287330 5 C px
Vector 141 Occ=0.000000D+00 E= 4.884965D-01
MO Center= -3.6D-01, 1.7D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.918915 1 C px 45 -8.579967 2 C py
317 -8.460001 14 N py 259 8.327351 12 N py
257 7.845914 12 N s 161 7.478346 6 C py
373 -5.804859 16 O s 102 -5.381745 4 C px
287 5.013755 13 N px 74 4.979070 3 C py
Vector 142 Occ=0.000000D+00 E= 4.922798D-01
MO Center= 2.0D-01, -1.1D+00, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.304272 4 C py 288 10.004256 13 N py
74 7.972001 3 C py 132 7.164228 5 C py
431 7.024473 18 O s 44 7.023796 2 C px
317 6.528782 14 N py 97 -6.358030 4 C s
257 -6.326661 12 N s 188 -5.641318 7 C s
Vector 143 Occ=0.000000D+00 E= 4.987940D-01
MO Center= -9.2D-01, 1.0D+00, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.190427 1 C px 188 10.836995 7 C s
160 8.734941 6 C px 402 7.461119 17 O s
287 -6.589783 13 N px 44 6.415904 2 C px
191 6.302094 7 C pz 259 -6.122438 12 N py
102 6.118593 4 C px 10 -5.969198 1 C s
Vector 144 Occ=0.000000D+00 E= 5.024553D-01
MO Center= 4.5D-02, -1.2D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.590421 2 C px 287 12.175415 13 N px
74 -10.864903 3 C py 102 -10.214480 4 C px
73 9.206004 3 C px 15 7.949847 1 C px
431 6.670166 18 O s 315 -6.532330 14 N s
402 -6.422892 17 O s 160 -5.951686 6 C px
center of mass
--------------
x = 0.05746945 y = -0.02550317 z = 0.03546206
moments of inertia (a.u.)
------------------
3800.398285424028 -132.289728472932 -668.558710765127
-132.289728472932 3566.849416363740 193.353592173159
-668.558710765127 193.353592173159 6618.564259041886
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.376336 -3.232416 -3.232416 6.088496
1 0 1 0 0.835443 -0.993400 -0.993400 2.822243
1 0 0 1 -0.214636 -1.291994 -1.291994 2.369352
2 2 0 0 -104.213483 -864.010536 -864.010536 1623.807589
2 1 1 0 0.143012 -36.964002 -36.964002 74.071016
2 1 0 1 -5.012734 -174.283662 -174.283662 343.554590
2 0 2 0 -102.537602 -939.004976 -939.004976 1775.472350
2 0 1 1 -0.148646 50.688095 50.688095 -101.524835
2 0 0 2 -75.118853 -136.789991 -136.789991 198.461129
Line search:
step= 1.00 grad=-1.9D-06 hess= 9.4D-07 energy= -960.261442 mode=accept
new step= 1.00 predicted energy= -960.261442
--------
Step 34
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.21038999 1.37008543 -0.04610659
2 C 6.0000 -0.99139240 0.69700542 -0.18955017
3 C 6.0000 -1.13773391 -0.78901554 -0.35197695
4 C 6.0000 0.06211870 -1.46594459 0.19194938
5 C 6.0000 1.23559989 -0.82729511 0.39222030
6 C 6.0000 1.34924674 0.56591482 0.23051463
7 C 6.0000 0.33121089 2.84468098 -0.29320715
8 H 1.0000 1.27777964 3.05805484 -0.78236300
9 H 1.0000 0.32971745 3.40299121 0.64362076
10 H 1.0000 -0.49931545 3.20398193 -0.89204077
11 H 1.0000 2.09689462 -1.38457642 0.72749975
12 N 7.0000 -2.22102094 1.38146824 -0.33644830
13 N 7.0000 -0.03787928 -2.85646398 0.50087909
14 N 7.0000 2.64424035 1.10330720 0.46850782
15 O 8.0000 -3.16494595 0.74638654 -0.83480589
16 O 8.0000 -2.35553532 2.54047187 0.05199112
17 O 8.0000 0.96917614 -3.46740789 0.84924925
18 O 8.0000 -1.14444293 -3.37948992 0.41633424
19 O 8.0000 2.77641139 2.30733248 0.69337199
20 O 8.0000 3.60333415 0.32958455 0.46679861
21 O 8.0000 -1.29043165 -1.15393983 -1.72972480
22 H 1.0000 -2.15934390 -0.81505142 -1.96853186
23 H 1.0000 -2.02638590 -1.12620450 0.18627535
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7854673117
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0884958170 2.8222430223 2.3693523267
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261441556638
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397579 2.589086 -0.087129 -0.000020 -0.000001 0.000190
2 C -1.873460 1.317149 -0.358198 0.000095 -0.000084 0.000001
3 C -2.150005 -1.491023 -0.665140 -0.000003 0.000048 0.000137
4 C 0.117387 -2.770234 0.362732 0.000089 0.000012 -0.000082
5 C 2.334945 -1.563361 0.741189 -0.000049 0.000045 0.000096
6 C 2.549707 1.069424 0.435609 0.000087 -0.000012 -0.000159
7 C 0.625898 5.375668 -0.554081 0.000048 -0.000029 -0.000094
8 H 2.414653 5.778886 -1.478452 -0.000035 0.000001 0.000017
9 H 0.623076 6.430721 1.216267 -0.000011 -0.000024 -0.000026
10 H -0.943569 6.054648 -1.685713 0.000002 0.000009 0.000027
11 H 3.962556 -2.616470 1.374775 -0.000012 0.000008 0.000018
12 N -4.197121 2.610596 -0.635795 0.000212 0.000282 0.000058
13 N -0.071581 -5.397934 0.946524 -0.000145 0.000071 -0.000090
14 N 4.996890 2.084948 0.885351 -0.000072 0.000109 0.000009
15 O -5.980881 1.410466 -1.577554 -0.000218 -0.000107 -0.000104
16 O -4.451316 4.800796 0.098249 -0.000023 -0.000121 0.000009
17 O 1.831477 -6.552451 1.604848 0.000073 -0.000066 0.000027
18 O -2.162684 -6.386310 0.786758 0.000037 -0.000022 0.000021
19 O 5.246657 4.360226 1.310283 -0.000016 -0.000082 -0.000021
20 O 6.809314 0.622824 0.882121 0.000016 -0.000027 0.000022
21 O -2.438562 -2.180630 -3.268706 0.000027 -0.000035 -0.000039
22 H -4.080568 -1.540224 -3.719986 -0.000047 0.000013 0.000008
23 H -3.829314 -2.128218 0.352009 -0.000037 0.000011 -0.000026
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1115.92 |
----------------------------------------
| WALL | 0.29 | 1121.77 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 34 -960.26144156 -9.7D-07 0.00026 0.00004 0.00175 0.00878 173125.8
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 1.38488 -0.00004
2 Stretch 1 6 1.42134 -0.00005
3 Stretch 1 7 1.50003 -0.00003
4 Stretch 2 3 1.50202 -0.00005
5 Stretch 2 12 1.41494 0.00006
6 Stretch 3 4 1.48113 0.00000
7 Stretch 3 21 1.43341 0.00004
8 Stretch 3 23 1.09230 0.00001
9 Stretch 4 5 1.35094 -0.00001
10 Stretch 4 13 1.42793 0.00001
11 Stretch 5 6 1.40716 -0.00003
12 Stretch 5 11 1.07926 -0.00001
13 Stretch 6 14 1.42212 -0.00006
14 Stretch 7 8 1.08664 -0.00004
15 Stretch 7 9 1.09058 -0.00004
16 Stretch 7 10 1.08511 -0.00001
17 Stretch 12 15 1.24205 0.00026
18 Stretch 12 16 1.22974 -0.00011
19 Stretch 13 17 1.22832 0.00010
20 Stretch 13 18 1.22686 -0.00003
21 Stretch 14 19 1.23195 -0.00008
22 Stretch 14 20 1.23228 0.00003
23 Stretch 21 22 0.96275 0.00004
24 Bend 1 2 3 125.21131 0.00002
25 Bend 1 2 12 121.99071 -0.00003
26 Bend 1 6 5 121.18667 -0.00001
27 Bend 1 6 14 123.25725 -0.00002
28 Bend 1 7 8 109.71537 0.00001
29 Bend 1 7 9 111.20111 -0.00001
30 Bend 1 7 10 110.77899 0.00001
31 Bend 2 1 6 116.13556 0.00003
32 Bend 2 1 7 122.04692 -0.00003
33 Bend 2 3 4 109.48311 -0.00002
34 Bend 2 3 21 111.48091 0.00000
35 Bend 2 3 23 109.35297 0.00001
36 Bend 2 12 15 117.04910 0.00002
37 Bend 2 12 16 121.21012 0.00000
38 Bend 3 2 12 112.50049 0.00001
39 Bend 3 4 5 122.82404 -0.00001
40 Bend 3 4 13 117.89050 -0.00001
41 Bend 3 21 22 104.17860 -0.00002
42 Bend 4 3 21 108.83959 0.00000
43 Bend 4 3 23 109.69495 0.00002
44 Bend 4 5 6 121.41119 -0.00001
45 Bend 4 5 11 119.68034 0.00000
46 Bend 4 13 17 119.22856 0.00000
47 Bend 4 13 18 117.60661 0.00003
48 Bend 5 4 13 119.28259 0.00002
49 Bend 5 6 14 115.36897 0.00003
50 Bend 6 1 7 121.58163 0.00000
51 Bend 6 5 11 118.84770 0.00000
52 Bend 6 14 19 119.83831 0.00000
53 Bend 6 14 20 118.11461 0.00000
54 Bend 8 7 9 106.69988 0.00000
55 Bend 8 7 10 110.68796 0.00000
56 Bend 9 7 10 107.66795 -0.00001
57 Bend 15 12 16 121.70294 -0.00002
58 Bend 17 13 18 123.15991 -0.00002
59 Bend 19 14 20 122.03230 0.00001
60 Bend 21 3 23 107.96152 -0.00002
61 Torsion 1 2 3 4 22.57886 -0.00001
62 Torsion 1 2 3 21 -97.90702 0.00000
63 Torsion 1 2 3 23 142.78765 0.00001
64 Torsion 1 2 12 15 159.74393 0.00000
65 Torsion 1 2 12 16 -22.45666 -0.00003
66 Torsion 1 6 5 4 5.06330 0.00002
67 Torsion 1 6 5 11 -172.09199 0.00001
68 Torsion 1 6 14 19 13.83139 -0.00001
69 Torsion 1 6 14 20 -167.53867 -0.00002
70 Torsion 2 1 6 5 -2.12672 -0.00001
71 Torsion 2 1 6 14 -176.92297 0.00000
72 Torsion 2 1 7 8 -141.64657 0.00001
73 Torsion 2 1 7 9 100.55144 0.00001
74 Torsion 2 1 7 10 -19.14243 0.00002
75 Torsion 2 3 4 5 -18.97657 0.00002
76 Torsion 2 3 4 13 161.64418 0.00001
77 Torsion 2 3 21 22 -69.00851 -0.00001
78 Torsion 3 2 1 6 -13.02103 0.00000
79 Torsion 3 2 1 7 161.47933 -0.00002
80 Torsion 3 2 12 15 -14.29684 0.00000
81 Torsion 3 2 12 16 163.50257 -0.00003
82 Torsion 3 4 5 6 7.03266 -0.00002
83 Torsion 3 4 5 11 -175.83533 -0.00001
84 Torsion 3 4 13 17 174.10034 0.00000
85 Torsion 3 4 13 18 -6.68095 0.00000
86 Torsion 4 3 2 12 -163.60810 -0.00001
87 Torsion 4 3 21 22 170.12863 0.00001
88 Torsion 4 5 6 14 -179.75161 0.00000
89 Torsion 5 4 3 21 103.10542 0.00001
90 Torsion 5 4 3 23 -138.97622 0.00001
91 Torsion 5 4 13 17 -5.30160 0.00000
92 Torsion 5 4 13 18 173.91712 -0.00001
93 Torsion 5 6 1 7 -176.65479 0.00001
94 Torsion 5 6 14 19 -161.24248 0.00000
95 Torsion 5 6 14 20 17.38745 -0.00001
96 Torsion 6 1 2 12 173.72091 0.00000
97 Torsion 6 1 7 8 32.55674 -0.00001
98 Torsion 6 1 7 9 -85.24525 -0.00001
99 Torsion 6 1 7 10 155.06088 0.00000
100 Torsion 6 5 4 13 -173.59637 -0.00002
101 Torsion 7 1 2 12 -11.77873 -0.00001
102 Torsion 7 1 6 14 8.54895 0.00002
103 Torsion 11 5 4 13 3.53565 -0.00001
104 Torsion 11 5 6 14 3.09310 -0.00001
105 Torsion 12 2 3 21 75.90603 -0.00001
106 Torsion 12 2 3 23 -43.39931 0.00001
107 Torsion 13 4 3 21 -76.27382 0.00001
108 Torsion 13 4 3 23 41.64453 0.00000
109 Torsion 22 21 3 23 51.11997 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92460E-07
Largest S eigenvalue : 5.89422E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.92D-07 9.27D-07 1.02D-06 1.19D-06 2.95D-06 5.89D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 171584.7
Time prior to 1st pass: 171584.7
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684978
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2614412186 -2.23D+03 1.54D-05 7.42D-06171946.0
d= 0,ls=0.0,diis 2 -960.2614414023 -1.84D-07 5.57D-06 1.03D-05172307.6
Total DFT energy = -960.261441402320
One electron energy = -3859.882617512830
Coulomb energy = 1747.049559521379
Exchange-Corr. energy = -120.217266222769
Nuclear repulsion energy = 1272.788882811899
Numeric. integr. density = 125.999950468424
Total iterative time = 723.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011731D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454899 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142347D+00
MO Center= -2.1D-01, -2.8D+00, 5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.381974 13 N s 423 -0.258328 18 O s
394 -0.251911 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141714D+00
MO Center= -2.3D+00, 1.2D+00, -3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.379977 12 N s 365 -0.260635 16 O s
336 -0.249453 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139456D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391106 14 N s 452 -0.263503 19 O s
481 -0.261193 20 O s 456 -0.151096 19 O s
Vector 21 Occ=2.000000D+00 E=-9.628429D-01
MO Center= -1.6D+00, -2.5D-01, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.269863 16 O s 336 -0.261794 15 O s
394 0.201858 17 O s 369 0.192987 16 O s
423 -0.189324 18 O s 340 -0.187510 15 O s
510 -0.172438 21 O s
Vector 22 Occ=2.000000D+00 E=-9.606240D-01
MO Center= -8.6D-01, -1.7D+00, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.292201 17 O s 423 0.292199 18 O s
398 -0.209594 17 O s 427 0.206494 18 O s
336 -0.201717 15 O s 365 0.200562 16 O s
279 -0.169658 13 N px
Vector 23 Occ=2.000000D+00 E=-9.568346D-01
MO Center= 3.0D+00, 1.2D+00, 5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356254 19 O s 481 -0.355128 20 O s
456 0.254502 19 O s 485 -0.249496 20 O s
309 0.192272 14 N py
Vector 24 Occ=2.000000D+00 E=-9.419404D-01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.461123 21 O s 514 -0.305813 21 O s
64 -0.156646 3 C s 506 0.156401 21 O s
Vector 25 Occ=2.000000D+00 E=-8.114508D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.240130 6 C s 6 0.215494 1 C s
35 0.193191 2 C s 122 0.186304 5 C s
93 0.177413 4 C s
Vector 26 Occ=2.000000D+00 E=-7.507912D-01
MO Center= -3.2D-01, -3.9D-01, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.264076 4 C s 35 0.206592 2 C s
6 0.169159 1 C s 122 -0.166401 5 C s
Vector 27 Occ=2.000000D+00 E=-7.379273D-01
MO Center= 4.5D-01, 2.7D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250880 6 C s 35 -0.182957 2 C s
93 -0.152264 4 C s 315 -0.150449 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696843D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295244 7 C s 6 -0.220699 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325719D-01
MO Center= 4.1D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207337 13 N s 307 0.171796 14 N s
122 -0.169112 5 C s
Vector 30 Occ=2.000000D+00 E=-6.099134D-01
MO Center= -2.6D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.319249 3 C s 122 0.264779 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747597D-01
MO Center= 1.2D-01, 9.1D-01, -8.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279875 7 C s 6 0.218942 1 C s
278 0.150828 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991199D-01
MO Center= -3.6D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.222145 12 N s 340 0.200605 15 O s
336 0.186876 15 O s 307 0.186522 14 N s
369 0.167649 16 O s 365 0.163901 16 O s
485 -0.158491 20 O s 35 0.157971 2 C s
481 -0.155582 20 O s 151 -0.154064 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903164D-01
MO Center= 1.8D-01, -1.4D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181140 13 N s 456 -0.168292 19 O s
93 0.163538 4 C s 307 0.162011 14 N s
452 -0.158177 19 O s
Vector 34 Occ=2.000000D+00 E=-4.674981D-01
MO Center= 2.2D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.187901 17 O s 427 -0.187803 18 O s
188 -0.179755 7 C s 394 -0.178704 17 O s
423 -0.176098 18 O s 278 0.172871 13 N s
280 -0.168189 13 N py 424 0.150053 18 O px
Vector 35 Occ=2.000000D+00 E=-4.523063D-01
MO Center= -4.2D-01, 1.7D-01, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.166498 7 C s
Vector 36 Occ=2.000000D+00 E=-4.410933D-01
MO Center= 1.2D+00, 3.2D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.404375 7 C s 16 0.259570 1 C py
310 0.229882 14 N pz 14 0.168470 1 C s
101 0.163017 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348710D-01
MO Center= -9.2D-01, -8.2D-01, 9.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.227020 13 N pz 252 -0.203477 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.278691D-01
MO Center= 4.5D-01, 7.2D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.197585 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247750D-01
MO Center= 4.5D-01, -2.4D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.154828 14 N px
Vector 40 Occ=2.000000D+00 E=-4.223590D-01
MO Center= -2.3D-01, 6.4D-02, -2.8D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.266890 7 C s 340 -0.171898 15 O s
250 -0.168969 12 N px 16 -0.152596 1 C py
Vector 41 Occ=2.000000D+00 E=-4.135751D-01
MO Center= 2.0D-02, -5.7D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.172189 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089535D-01
MO Center= -1.3D+00, -5.2D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.178744 3 C s 251 -0.163953 12 N py
369 0.151567 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062190D-01
MO Center= 8.2D-01, -6.6D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.144807 14 N py 427 -0.143547 18 O s
456 -0.137303 19 O s
Vector 44 Occ=2.000000D+00 E=-3.840005D-01
MO Center= 6.6D-01, 5.1D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.142485 1 C s 182 -0.142015 7 C py
124 -0.133832 5 C py
Vector 45 Occ=2.000000D+00 E=-3.750379D-01
MO Center= -4.7D-01, 3.9D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.147813 3 C py
Vector 46 Occ=2.000000D+00 E=-3.322251D-01
MO Center= 3.2D-01, 2.5D+00, -4.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.241062 7 C pz 215 -0.211569 9 H s
179 -0.165326 7 C pz 187 -0.158675 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203925D-01
MO Center= -2.0D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.158289 21 O pz 181 -0.151952 7 C px
123 -0.150950 5 C px
Vector 48 Occ=2.000000D+00 E=-3.055674D-01
MO Center= 6.0D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205366 1 C py 188 0.168938 7 C s
182 -0.167748 7 C py
Vector 49 Occ=2.000000D+00 E=-2.937827D-01
MO Center= 1.7D-01, 1.3D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179324 7 C px 225 0.170083 10 H s
Vector 50 Occ=2.000000D+00 E=-2.668833D-01
MO Center= -5.3D-01, -4.0D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.175400 21 O s 511 0.166144 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490893D-01
MO Center= 3.7D-01, -1.8D-02, -4.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.185364 5 C pz 154 -0.179840 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.205990D-01
MO Center= -4.4D-01, 5.2D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.187964 16 O px 370 0.174275 16 O px
453 -0.162219 19 O px 337 0.161178 15 O px
257 -0.159316 12 N s 457 -0.151068 19 O px
Vector 53 Occ=2.000000D+00 E=-2.117126D-01
MO Center= -1.1D+00, -9.3D-01, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.205927 17 O py 400 0.185719 17 O py
339 -0.175982 15 O pz 368 0.173985 16 O pz
425 0.166078 18 O py 343 -0.163965 15 O pz
372 0.158258 16 O pz 429 0.152728 18 O py
188 0.151400 7 C s
Vector 54 Occ=2.000000D+00 E=-2.099831D-01
MO Center= -9.7D-01, -9.6D-02, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.218439 12 N s 188 0.196589 7 C s
368 -0.177488 16 O pz 372 -0.165854 16 O pz
44 0.164053 2 C px 339 0.162073 15 O pz
45 -0.157183 2 C py 343 0.150456 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078082D-01
MO Center= -4.1D-01, -2.3D+00, 3.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.261440 17 O pz 401 -0.237885 17 O pz
426 0.233660 18 O pz 430 0.212258 18 O pz
44 0.190897 2 C px 393 -0.176097 17 O pz
257 0.169438 12 N s 422 0.156649 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.070143D-01
MO Center= 2.1D+00, 6.2D-01, 4.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.261718 20 O pz 315 0.259257 14 N s
488 0.239669 20 O pz 455 -0.201798 19 O pz
188 -0.191330 7 C s 459 -0.187705 19 O pz
480 0.176326 20 O pz 160 -0.168529 6 C px
Vector 57 Occ=2.000000D+00 E=-2.031147D-01
MO Center= 1.6D+00, 9.3D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.207253 19 O pz 459 -0.189826 19 O pz
482 -0.172594 20 O px 484 0.162758 20 O pz
188 -0.160654 7 C s 483 -0.155873 20 O py
486 -0.155208 20 O px 487 -0.150348 20 O py
Vector 58 Occ=2.000000D+00 E=-1.928457D-01
MO Center= -9.9D-01, -9.3D-01, -2.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.191508 16 O px 425 -0.188615 18 O py
370 0.181193 16 O px 429 -0.178336 18 O py
Vector 59 Occ=2.000000D+00 E=-1.903613D-01
MO Center= -1.5D+00, 6.6D-01, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.227791 16 O px 338 0.223424 15 O py
370 0.222443 16 O px 342 0.203492 15 O py
512 0.162264 21 O py 362 0.154398 16 O px
334 0.153236 15 O py 516 0.152333 21 O py
Vector 60 Occ=2.000000D+00 E=-1.831607D-01
MO Center= 4.7D-02, -1.3D+00, 2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.194945 13 N px 400 -0.182798 17 O py
396 -0.182650 17 O py 429 0.177858 18 O py
425 0.174715 18 O py 132 0.165675 5 C py
431 0.160840 18 O s 395 -0.159242 17 O px
402 -0.152675 17 O s 453 0.151157 19 O px
Vector 61 Occ=2.000000D+00 E=-1.819874D-01
MO Center= 1.9D+00, 6.1D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.258931 19 O px 457 -0.251919 19 O px
483 0.232515 20 O py 487 0.206741 20 O py
449 -0.175525 19 O px 460 0.164680 19 O s
479 0.159611 20 O py 317 -0.157603 14 N py
Vector 62 Occ=2.000000D+00 E=-1.746096D-01
MO Center= -3.6D-01, -1.5D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.182117 21 O py 512 -0.179285 21 O py
38 -0.175784 2 C pz 9 -0.169720 1 C pz
96 0.157846 4 C pz 188 -0.151900 7 C s
Vector 63 Occ=2.000000D+00 E=-1.097469D-01
MO Center= 1.8D-01, 7.2D-02, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219189 6 C pz 158 0.213637 6 C pz
38 -0.194873 2 C pz 42 -0.187606 2 C pz
96 -0.169465 4 C pz 100 -0.164100 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.800767D-02
MO Center= -7.6D-01, 6.1D-02, 3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.219245 12 N pz 13 0.218364 1 C pz
252 -0.194615 12 N pz 9 0.191513 1 C pz
129 -0.170684 5 C pz 285 0.168833 13 N pz
372 0.166448 16 O pz 227 -0.161100 10 H s
343 0.160664 15 O pz 17 0.151769 1 C pz
Vector 65 Occ=0.000000D+00 E= 3.126580D-02
MO Center= 1.3D+00, -9.1D-02, 4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.870116 7 C s 16 -0.547796 1 C py
101 -0.341217 4 C s 74 -0.331747 3 C py
14 -0.295719 1 C s 314 0.281175 14 N pz
547 -0.274103 23 H s 310 0.246151 14 N pz
43 0.231499 2 C s 207 0.229331 8 H s
Vector 66 Occ=0.000000D+00 E= 8.353400D-02
MO Center= -8.0D-02, -6.3D-02, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.698010 3 C pz 227 0.685082 10 H s
537 0.672812 22 H s 104 -0.565686 4 C pz
44 0.564416 2 C px 257 0.392538 12 N s
189 0.383018 7 C px 547 -0.360771 23 H s
188 -0.317546 7 C s 289 0.284364 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.793722D-02
MO Center= 1.2D-01, 3.1D+00, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.784541 7 C s 101 3.769943 4 C s
14 3.550401 1 C s 16 3.468272 1 C py
45 3.259445 2 C py 43 -3.012048 2 C s
74 2.812479 3 C py 44 2.594843 2 C px
227 1.913682 10 H s 217 1.852237 9 H s
Vector 68 Occ=0.000000D+00 E= 1.120077D-01
MO Center= -1.5D+00, 1.3D-01, -2.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.962802 7 C s 101 5.872346 4 C s
14 5.736483 1 C s 72 4.825175 3 C s
16 4.168373 1 C py 547 -4.018811 23 H s
73 -3.647939 3 C px 102 -2.878889 4 C px
190 2.637591 7 C py 45 2.598768 2 C py
Vector 69 Occ=0.000000D+00 E= 1.192369D-01
MO Center= -1.7D-01, 1.2D+00, 1.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.500075 7 C s 217 -3.694969 9 H s
227 3.085271 10 H s 237 -2.682106 11 H s
191 2.358842 7 C pz 101 -2.136888 4 C s
75 1.869641 3 C pz 131 1.800957 5 C px
537 1.792385 22 H s 14 -1.760518 1 C s
Vector 70 Occ=0.000000D+00 E= 1.246797D-01
MO Center= 1.7D+00, 2.6D-01, 4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.647875 11 H s 188 4.404152 7 C s
131 -3.931291 5 C px 132 3.045520 5 C py
217 -3.027124 9 H s 207 2.943558 8 H s
103 -2.411081 4 C py 286 -2.354663 13 N s
547 -2.089005 23 H s 45 -1.897393 2 C py
Vector 71 Occ=0.000000D+00 E= 1.374076D-01
MO Center= -1.6D+00, 3.5D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.172259 23 H s 227 3.815458 10 H s
75 -3.681401 3 C pz 188 -3.067857 7 C s
16 2.799054 1 C py 74 2.494768 3 C py
537 -2.407893 22 H s 217 -2.302796 9 H s
104 2.094719 4 C pz 46 1.711829 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407292D-01
MO Center= 4.9D-01, 1.7D+00, -8.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.934901 8 H s 227 -4.785949 10 H s
237 -4.079260 11 H s 547 3.715385 23 H s
189 -3.142128 7 C px 188 2.904353 7 C s
131 2.839171 5 C px 73 2.827755 3 C px
132 -2.241807 5 C py 16 -2.189797 1 C py
Vector 73 Occ=0.000000D+00 E= 1.456436D-01
MO Center= -4.3D-01, 7.2D-01, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.673754 9 H s 227 3.231657 10 H s
191 2.504352 7 C pz 188 1.936825 7 C s
17 -1.833780 1 C pz 75 -1.793103 3 C pz
207 1.620896 8 H s 46 1.521266 2 C pz
44 -1.455501 2 C px 537 -1.390696 22 H s
Vector 74 Occ=0.000000D+00 E= 1.518492D-01
MO Center= 1.8D-01, 1.3D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.296473 7 C s 257 -7.341812 12 N s
44 -6.864976 2 C px 16 -6.202204 1 C py
315 -5.725855 14 N s 43 5.493899 2 C s
14 -4.749222 1 C s 190 -4.311603 7 C py
101 -4.228673 4 C s 45 -3.515493 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668209D-01
MO Center= 2.6D-01, -1.7D+00, 6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.284788 13 N s 103 9.209667 4 C py
45 3.935161 2 C py 161 3.710016 6 C py
237 2.769184 11 H s 72 -2.199349 3 C s
97 -2.125492 4 C s 132 -2.107908 5 C py
131 -2.080371 5 C px 489 -2.026797 20 O s
Vector 76 Occ=0.000000D+00 E= 1.780390D-01
MO Center= 1.0D+00, 1.5D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.517156 7 C s 16 9.879369 1 C py
101 8.965541 4 C s 14 8.593152 1 C s
44 5.601108 2 C px 72 5.574307 3 C s
190 5.452512 7 C py 315 -5.108037 14 N s
74 4.598965 3 C py 45 4.466369 2 C py
Vector 77 Occ=0.000000D+00 E= 1.819979D-01
MO Center= -3.2D-01, 2.8D-01, -1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.184411 7 C s 160 -11.069080 6 C px
16 10.920121 1 C py 257 -9.869332 12 N s
14 8.990787 1 C s 45 8.890056 2 C py
101 8.470325 4 C s 44 -8.370256 2 C px
15 7.907156 1 C px 102 -6.638453 4 C px
Vector 78 Occ=0.000000D+00 E= 1.860680D-01
MO Center= 9.2D-03, 9.0D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.199470 7 C s 16 -7.639993 1 C py
44 -7.033328 2 C px 101 -6.726553 4 C s
14 -6.615652 1 C s 45 -4.187293 2 C py
17 3.964706 1 C pz 190 -3.957653 7 C py
160 -3.870935 6 C px 315 3.652385 14 N s
Vector 79 Occ=0.000000D+00 E= 1.945641D-01
MO Center= 3.1D-01, 3.6D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.794597 7 C s 14 11.589471 1 C s
101 10.671257 4 C s 16 9.569234 1 C py
190 7.361582 7 C py 286 -6.885689 13 N s
45 6.810510 2 C py 72 6.447172 3 C s
46 6.426230 2 C pz 17 -6.341303 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.974549D-01
MO Center= 6.3D-02, 9.0D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.583758 4 C py 16 -3.376009 1 C py
191 2.951327 7 C pz 547 -2.757641 23 H s
237 -2.737851 11 H s 460 -2.680355 19 O s
315 2.562037 14 N s 373 -2.413253 16 O s
207 2.137821 8 H s 188 2.060479 7 C s
Vector 81 Occ=0.000000D+00 E= 2.095162D-01
MO Center= -8.2D-01, 9.1D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.779029 3 C px 14 5.155170 1 C s
72 5.081379 3 C s 101 4.957629 4 C s
547 -4.741672 23 H s 207 -4.702841 8 H s
46 -3.973097 2 C pz 188 -3.671784 7 C s
130 3.553250 5 C s 189 3.400716 7 C px
Vector 82 Occ=0.000000D+00 E= 2.158852D-01
MO Center= -1.1D+00, 2.2D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.174096 23 H s 73 6.978977 3 C px
189 4.323088 7 C px 207 -4.109263 8 H s
286 -3.990419 13 N s 15 -3.746473 1 C px
257 -3.604388 12 N s 74 2.708884 3 C py
160 2.635780 6 C px 103 -2.543173 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174456D-01
MO Center= -7.0D-02, 1.0D+00, 8.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.003019 7 C s 74 10.551491 3 C py
101 9.815804 4 C s 16 9.446767 1 C py
14 8.740322 1 C s 44 6.976277 2 C px
43 -5.917139 2 C s 72 5.563459 3 C s
217 5.067965 9 H s 286 -4.452547 13 N s
Vector 84 Occ=0.000000D+00 E= 2.205867D-01
MO Center= -3.6D-01, 6.5D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.105730 7 C s 14 -9.137384 1 C s
101 -8.943123 4 C s 102 8.473374 4 C px
160 7.749322 6 C px 72 -7.272830 3 C s
16 -7.258962 1 C py 257 7.166081 12 N s
45 -7.041588 2 C py 315 -6.475688 14 N s
Vector 85 Occ=0.000000D+00 E= 2.231416D-01
MO Center= 4.1D-01, 7.3D-01, -6.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.690863 12 N s 44 -9.176515 2 C px
315 6.932328 14 N s 188 6.372168 7 C s
344 5.757768 15 O s 160 -5.085371 6 C px
489 -4.700640 20 O s 227 -4.573683 10 H s
15 3.847410 1 C px 102 -3.748326 4 C px
Vector 86 Occ=0.000000D+00 E= 2.298945D-01
MO Center= 1.4D+00, -7.6D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.376397 11 H s 131 -7.363515 5 C px
132 5.243364 5 C py 103 -5.209678 4 C py
133 -5.025517 5 C pz 73 -4.935836 3 C px
286 -3.671169 13 N s 162 3.077148 6 C pz
130 -2.636967 5 C s 45 -2.400977 2 C py
Vector 87 Occ=0.000000D+00 E= 2.359550D-01
MO Center= 4.4D-01, 1.1D+00, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.756625 7 C s 16 -12.930398 1 C py
14 -12.574810 1 C s 101 -12.431895 4 C s
74 -9.426755 3 C py 72 -8.335509 3 C s
190 -8.220881 7 C py 227 7.947321 10 H s
191 7.216015 7 C pz 15 -7.076643 1 C px
Vector 88 Occ=0.000000D+00 E= 2.400703D-01
MO Center= 6.4D-01, 1.8D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.351588 7 C s 237 -5.575741 11 H s
14 5.143946 1 C s 131 5.096371 5 C px
286 4.810647 13 N s 45 4.239315 2 C py
489 -4.224164 20 O s 373 4.095881 16 O s
315 3.591449 14 N s 101 3.460299 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443530D-01
MO Center= -5.0D-01, -7.8D-01, 2.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.194610 7 C s 257 7.765903 12 N s
344 -7.289545 15 O s 45 5.231563 2 C py
44 4.926365 2 C px 431 -4.627258 18 O s
101 4.461594 4 C s 14 4.387865 1 C s
16 4.151860 1 C py 258 -4.132055 12 N px
Vector 90 Occ=0.000000D+00 E= 2.475711D-01
MO Center= -5.3D-01, -3.6D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.861519 7 C s 75 -12.192278 3 C pz
16 11.249794 1 C py 74 8.580105 3 C py
101 7.321654 4 C s 286 7.021171 13 N s
46 6.187349 2 C pz 14 5.684605 1 C s
547 5.582107 23 H s 103 5.536079 4 C py
Vector 91 Occ=0.000000D+00 E= 2.509200D-01
MO Center= 3.3D-01, -1.5D-01, -2.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.677921 7 C s 45 16.972137 2 C py
286 13.954644 13 N s 103 11.800612 4 C py
101 10.535936 4 C s 315 -10.484583 14 N s
14 10.412224 1 C s 257 -8.786504 12 N s
190 8.205636 7 C py 161 6.157797 6 C py
Vector 92 Occ=0.000000D+00 E= 2.576884D-01
MO Center= 1.8D-01, 9.8D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 7.877319 8 H s 16 -7.750795 1 C py
188 7.245193 7 C s 189 -6.488904 7 C px
257 -6.156815 12 N s 132 -5.621033 5 C py
46 -5.521453 2 C pz 286 4.712734 13 N s
44 -4.584080 2 C px 101 -4.331654 4 C s
Vector 93 Occ=0.000000D+00 E= 2.615023D-01
MO Center= 2.1D-01, 1.1D+00, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.346123 7 C s 16 15.046297 1 C py
74 8.089774 3 C py 101 7.703848 4 C s
14 7.114700 1 C s 227 6.816082 10 H s
43 -6.566500 2 C s 315 6.334367 14 N s
161 -6.221761 6 C py 132 5.701589 5 C py
Vector 94 Occ=0.000000D+00 E= 2.685789D-01
MO Center= 7.4D-02, 2.8D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -7.474733 1 C py 373 7.141614 16 O s
259 -6.387347 12 N py 74 -6.281551 3 C py
315 6.208217 14 N s 286 5.300376 13 N s
103 5.100548 4 C py 257 -4.363356 12 N s
344 -4.336381 15 O s 132 -4.189645 5 C py
Vector 95 Occ=0.000000D+00 E= 2.739979D-01
MO Center= 3.8D-01, 8.9D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.898193 7 C s 315 9.656640 14 N s
74 7.334536 3 C py 160 -6.215997 6 C px
16 5.945193 1 C py 73 -5.257238 3 C px
43 -4.975958 2 C s 15 4.975108 1 C px
287 -4.544390 13 N px 101 4.522385 4 C s
Vector 96 Occ=0.000000D+00 E= 2.793714D-01
MO Center= 2.8D-01, 8.2D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.777355 7 C s 16 10.336049 1 C py
315 10.267671 14 N s 45 9.942078 2 C py
14 8.149342 1 C s 44 7.767091 2 C px
43 -7.240766 2 C s 101 7.230879 4 C s
190 6.431989 7 C py 460 -6.266754 19 O s
Vector 97 Occ=0.000000D+00 E= 2.800486D-01
MO Center= 4.6D-01, -8.9D-02, 1.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.873101 14 N s 188 -12.300298 7 C s
257 11.740912 12 N s 160 -11.390928 6 C px
287 8.831271 13 N px 489 -8.302558 20 O s
402 -8.236019 17 O s 131 7.899270 5 C px
102 -6.305222 4 C px 15 5.707836 1 C px
Vector 98 Occ=0.000000D+00 E= 2.874515D-01
MO Center= 4.1D-01, 6.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.807896 6 C py 16 -9.328917 1 C py
315 -7.622046 14 N s 317 -7.452582 14 N py
460 7.413647 19 O s 132 -5.699597 5 C py
74 -5.651458 3 C py 43 5.360259 2 C s
257 -4.844677 12 N s 45 4.826045 2 C py
Vector 99 Occ=0.000000D+00 E= 2.931354D-01
MO Center= -1.7D-01, 3.8D-01, 3.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.130596 7 C s 257 -9.882066 12 N s
15 -8.413373 1 C px 102 7.522728 4 C px
344 6.343575 15 O s 160 6.273789 6 C px
14 -5.893499 1 C s 131 -5.399205 5 C px
16 -4.987408 1 C py 161 -4.812836 6 C py
Vector 100 Occ=0.000000D+00 E= 2.991637D-01
MO Center= 1.7D-01, 4.8D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.495992 7 C s 16 -10.469794 1 C py
17 -8.782451 1 C pz 315 -8.757178 14 N s
14 -7.549751 1 C s 101 -6.887087 4 C s
162 6.690360 6 C pz 45 -5.898482 2 C py
191 5.553729 7 C pz 44 -5.371399 2 C px
Vector 101 Occ=0.000000D+00 E= 3.004697D-01
MO Center= 1.8D-01, 7.7D-01, -5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.205592 7 C s 16 -17.935927 1 C py
257 -11.851482 12 N s 74 -11.653606 3 C py
315 -10.241197 14 N s 43 9.906297 2 C s
44 -9.869827 2 C px 101 -9.187042 4 C s
161 9.134688 6 C py 14 -7.662791 1 C s
Vector 102 Occ=0.000000D+00 E= 3.025216D-01
MO Center= -2.7D-02, -3.2D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.475787 7 C s 286 -17.872522 13 N s
103 -13.750217 4 C py 17 -10.313973 1 C pz
14 9.244079 1 C s 46 8.524669 2 C pz
44 8.101199 2 C px 132 7.416753 5 C py
257 7.256893 12 N s 431 6.977417 18 O s
Vector 103 Occ=0.000000D+00 E= 3.104500D-01
MO Center= 3.6D-01, 1.9D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -41.722937 7 C s 14 20.255397 1 C s
16 18.278653 1 C py 101 18.156659 4 C s
44 14.396026 2 C px 72 13.270756 3 C s
45 12.399445 2 C py 190 11.176866 7 C py
315 -9.693202 14 N s 286 -9.007733 13 N s
Vector 104 Occ=0.000000D+00 E= 3.166226D-01
MO Center= 2.6D-01, -1.0D-01, 4.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.371039 7 C s 286 -14.443145 13 N s
74 11.909863 3 C py 402 10.241231 17 O s
15 9.867465 1 C px 14 9.575563 1 C s
103 -9.339082 4 C py 287 -9.158525 13 N px
101 8.561269 4 C s 160 -8.481270 6 C px
Vector 105 Occ=0.000000D+00 E= 3.173519D-01
MO Center= -2.3D-02, 4.6D-01, 1.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.100184 6 C px 315 -20.829579 14 N s
44 20.190222 2 C px 257 20.135257 12 N s
161 10.112506 6 C py 131 -8.511007 5 C px
373 -8.135368 16 O s 460 7.627914 19 O s
45 -7.595126 2 C py 15 -7.229077 1 C px
Vector 106 Occ=0.000000D+00 E= 3.250292D-01
MO Center= -6.5D-01, -1.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.101737 2 C px 257 6.047101 12 N s
103 -5.831155 4 C py 132 5.052101 5 C py
162 -4.858573 6 C pz 317 4.530021 14 N py
15 -4.381404 1 C px 161 -4.122228 6 C py
373 -4.008172 16 O s 17 3.983046 1 C pz
Vector 107 Occ=0.000000D+00 E= 3.265279D-01
MO Center= 1.3D-01, 9.6D-02, 7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.345729 7 C s 45 -18.613794 2 C py
103 -17.865444 4 C py 286 -13.525806 13 N s
101 -12.353210 4 C s 161 -11.832341 6 C py
257 10.860765 12 N s 14 -10.709448 1 C s
17 10.690284 1 C pz 16 -9.738989 1 C py
Vector 108 Occ=0.000000D+00 E= 3.319848D-01
MO Center= -1.8D-01, -2.2D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.231198 12 N s 188 -12.011395 7 C s
44 -8.442485 2 C px 160 -8.084937 6 C px
45 7.427713 2 C py 16 6.633031 1 C py
315 5.963734 14 N s 15 5.899332 1 C px
287 5.714609 13 N px 132 5.373870 5 C py
Vector 109 Occ=0.000000D+00 E= 3.404459D-01
MO Center= -6.8D-02, -8.3D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.439132 7 C s 16 15.357004 1 C py
101 12.848103 4 C s 14 11.090544 1 C s
103 11.020397 4 C py 257 -9.887645 12 N s
45 9.284064 2 C py 72 8.839952 3 C s
315 -8.684114 14 N s 286 8.627379 13 N s
Vector 110 Occ=0.000000D+00 E= 3.419326D-01
MO Center= 1.4D-02, -1.9D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -7.583165 12 N s 315 -5.130123 14 N s
44 -3.992059 2 C px 45 3.598917 2 C py
102 -3.548957 4 C px 287 3.279553 13 N px
46 -3.084374 2 C pz 286 2.552111 13 N s
17 2.399506 1 C pz 161 2.361559 6 C py
Vector 111 Occ=0.000000D+00 E= 3.468447D-01
MO Center= 3.1D-02, 1.5D-01, -9.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.662322 7 C s 16 14.286469 1 C py
286 11.999392 13 N s 44 11.890068 2 C px
257 10.976607 12 N s 101 8.110024 4 C s
43 -8.059628 2 C s 14 7.028467 1 C s
103 6.576316 4 C py 344 -6.302329 15 O s
Vector 112 Occ=0.000000D+00 E= 3.518889D-01
MO Center= -2.8D-03, -2.0D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.986045 7 C s 15 -11.948393 1 C px
44 11.155768 2 C px 45 -10.899523 2 C py
160 10.443830 6 C px 257 6.572086 12 N s
103 -5.670081 4 C py 227 5.285315 10 H s
190 -5.031951 7 C py 14 -4.933521 1 C s
Vector 113 Occ=0.000000D+00 E= 3.586026D-01
MO Center= 1.8D-01, 4.9D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.864686 7 C s 45 -9.172219 2 C py
101 -8.435041 4 C s 16 -8.260591 1 C py
286 -7.718978 13 N s 14 -7.618788 1 C s
103 -6.808149 4 C py 44 -5.865854 2 C px
190 -5.049729 7 C py 72 -4.753067 3 C s
Vector 114 Occ=0.000000D+00 E= 3.670842D-01
MO Center= -1.8D-02, 6.3D-02, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.201003 3 C px 162 -5.144905 6 C pz
286 4.761689 13 N s 16 -4.120685 1 C py
287 -4.068973 13 N px 74 3.798029 3 C py
17 3.769789 1 C pz 102 3.680721 4 C px
132 -3.547486 5 C py 431 -3.512301 18 O s
Vector 115 Occ=0.000000D+00 E= 3.677075D-01
MO Center= 2.5D-01, 7.2D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.232259 7 C s 16 14.709963 1 C py
101 10.301657 4 C s 14 8.995280 1 C s
15 8.844904 1 C px 74 7.649619 3 C py
72 7.129639 3 C s 43 -6.757821 2 C s
160 -5.326015 6 C px 102 -5.210612 4 C px
Vector 116 Occ=0.000000D+00 E= 3.755704D-01
MO Center= -5.1D-01, -3.1D-01, -6.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.704162 7 C s 101 11.520901 4 C s
16 10.783688 1 C py 14 9.899958 1 C s
257 -9.567759 12 N s 286 -8.724747 13 N s
72 8.588657 3 C s 15 6.366122 1 C px
45 6.270222 2 C py 44 -5.855725 2 C px
Vector 117 Occ=0.000000D+00 E= 3.779025D-01
MO Center= 4.4D-03, -6.9D-02, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.559029 14 N s 75 4.328735 3 C pz
188 4.286355 7 C s 16 -4.124730 1 C py
74 -3.862375 3 C py 104 -3.807808 4 C pz
17 -3.754303 1 C pz 162 3.657948 6 C pz
460 3.561559 19 O s 161 3.328625 6 C py
Vector 118 Occ=0.000000D+00 E= 3.797876D-01
MO Center= 6.2D-01, -4.8D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.041342 7 C s 16 18.459137 1 C py
14 18.214337 1 C s 101 17.889025 4 C s
45 11.499933 2 C py 72 11.488515 3 C s
190 9.682198 7 C py 74 8.108856 3 C py
44 7.820775 2 C px 315 -7.180531 14 N s
Vector 119 Occ=0.000000D+00 E= 3.856744D-01
MO Center= -1.9D-01, 1.4D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.245063 7 C s 16 9.359598 1 C py
74 9.164668 3 C py 315 7.816788 14 N s
132 -7.596512 5 C py 101 7.144360 4 C s
46 7.110610 2 C pz 287 -6.252292 13 N px
75 -6.102512 3 C pz 103 5.209771 4 C py
Vector 120 Occ=0.000000D+00 E= 3.956705D-01
MO Center= -1.9D-01, -1.5D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.952582 4 C py 188 -11.154276 7 C s
132 11.049025 5 C py 161 -10.077706 6 C py
160 -9.046594 6 C px 16 8.597923 1 C py
74 8.452722 3 C py 257 -8.260426 12 N s
14 7.841162 1 C s 15 7.029743 1 C px
Vector 121 Occ=0.000000D+00 E= 4.010658D-01
MO Center= -2.9D-01, -4.6D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -13.173987 1 C px 188 12.455636 7 C s
16 -10.586847 1 C py 160 9.258638 6 C px
72 -7.480787 3 C s 101 -6.756101 4 C s
102 6.324472 4 C px 14 -5.951090 1 C s
44 5.902797 2 C px 257 -5.705797 12 N s
Vector 122 Occ=0.000000D+00 E= 4.096589D-01
MO Center= 6.2D-01, 2.3D-01, -5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.140712 14 N s 45 8.376904 2 C py
259 -8.131015 12 N py 161 7.457687 6 C py
160 6.637943 6 C px 373 5.772090 16 O s
131 -5.606312 5 C px 74 -5.496614 3 C py
75 4.640896 3 C pz 16 -4.631156 1 C py
Vector 123 Occ=0.000000D+00 E= 4.131431D-01
MO Center= -5.9D-01, -3.0D-02, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.803671 7 C s 72 -6.791481 3 C s
101 -6.735266 4 C s 46 6.713700 2 C pz
14 -6.599533 1 C s 75 -6.201606 3 C pz
287 -5.749896 13 N px 102 5.569359 4 C px
16 -5.463395 1 C py 286 4.510056 13 N s
Vector 124 Occ=0.000000D+00 E= 4.146997D-01
MO Center= 5.7D-01, -5.0D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.019356 7 C s 45 14.954204 2 C py
103 11.497060 4 C py 14 11.047513 1 C s
132 -10.911782 5 C py 161 8.883076 6 C py
101 8.631021 4 C s 317 -8.188869 14 N py
259 -7.269857 12 N py 74 -5.713142 3 C py
Vector 125 Occ=0.000000D+00 E= 4.180756D-01
MO Center= 2.0D-01, 2.7D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.110840 7 C s 15 -12.780250 1 C px
257 -11.138654 12 N s 160 7.735137 6 C px
16 -7.493563 1 C py 43 6.611679 2 C s
316 -4.977070 14 N px 258 -4.869085 12 N px
131 -4.853873 5 C px 73 -4.167792 3 C px
Vector 126 Occ=0.000000D+00 E= 4.227607D-01
MO Center= 1.4D-01, 3.1D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.583462 1 C py 287 10.144496 13 N px
188 -8.947314 7 C s 102 -8.731849 4 C px
131 7.302302 5 C px 431 6.807950 18 O s
14 6.800885 1 C s 402 -5.683958 17 O s
72 5.418047 3 C s 74 4.956823 3 C py
Vector 127 Occ=0.000000D+00 E= 4.278710D-01
MO Center= -5.7D-01, 3.9D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.997503 7 C s 257 8.417708 12 N s
72 -8.191749 3 C s 101 -7.793504 4 C s
286 7.502174 13 N s 259 -7.072118 12 N py
14 -6.652426 1 C s 160 -6.129901 6 C px
104 5.921265 4 C pz 74 -5.749890 3 C py
Vector 128 Occ=0.000000D+00 E= 4.318436D-01
MO Center= -5.5D-01, -2.9D-01, 2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.818106 13 N px 188 7.826226 7 C s
45 -5.864601 2 C py 431 -5.566314 18 O s
73 -5.540801 3 C px 102 4.938110 4 C px
315 -4.875107 14 N s 15 4.399538 1 C px
74 4.224809 3 C py 402 4.007104 17 O s
Vector 129 Occ=0.000000D+00 E= 4.336383D-01
MO Center= -2.4D-01, -1.2D+00, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.627819 4 C pz 188 6.536671 7 C s
289 5.814112 13 N pz 132 4.930631 5 C py
15 -4.682411 1 C px 46 4.588520 2 C pz
16 4.068537 1 C py 103 -3.848999 4 C py
44 3.593108 2 C px 288 3.406944 13 N py
Vector 130 Occ=0.000000D+00 E= 4.404749D-01
MO Center= 5.1D-01, 2.0D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.070189 7 C s 16 -24.679623 1 C py
101 -15.240022 4 C s 43 12.086486 2 C s
14 -11.320853 1 C s 74 -10.555119 3 C py
162 -8.363423 6 C pz 17 7.600584 1 C pz
44 -7.553459 2 C px 131 6.896387 5 C px
Vector 131 Occ=0.000000D+00 E= 4.473012D-01
MO Center= 5.2D-01, -6.3D-02, -1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.958611 2 C px 160 -12.180365 6 C px
131 11.823507 5 C px 287 9.621300 13 N px
102 -9.100295 4 C px 73 8.499446 3 C px
74 -7.075229 3 C py 188 6.496224 7 C s
257 -5.791586 12 N s 161 -5.645083 6 C py
Vector 132 Occ=0.000000D+00 E= 4.479801D-01
MO Center= 1.7D-01, 5.6D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -21.750049 1 C py 101 -8.614628 4 C s
161 8.587202 6 C py 17 7.319699 1 C pz
131 6.139890 5 C px 188 5.908341 7 C s
43 5.583731 2 C s 216 5.190900 9 H s
14 -4.991865 1 C s 132 -4.855736 5 C py
Vector 133 Occ=0.000000D+00 E= 4.520371D-01
MO Center= -5.3D-01, 4.5D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.540800 7 C s 16 16.408453 1 C py
101 10.534338 4 C s 74 9.515088 3 C py
14 7.972758 1 C s 72 7.955261 3 C s
286 -7.191109 13 N s 104 -5.633603 4 C pz
160 5.208933 6 C px 43 -5.082163 2 C s
Vector 134 Occ=0.000000D+00 E= 4.523713D-01
MO Center= -3.4D-01, 1.4D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.977830 7 C s 317 8.758410 14 N py
15 -8.579301 1 C px 44 8.204307 2 C px
259 -7.920892 12 N py 132 7.745569 5 C py
344 -7.608477 15 O s 14 7.341319 1 C s
161 -7.333364 6 C py 373 6.974879 16 O s
Vector 135 Occ=0.000000D+00 E= 4.561052D-01
MO Center= 7.9D-01, 3.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.134825 7 C s 45 -12.775048 2 C py
14 -12.353320 1 C s 160 10.939743 6 C px
101 -10.767246 4 C s 15 -10.751475 1 C px
16 -10.654761 1 C py 316 -8.856251 14 N px
17 7.831022 1 C pz 43 6.914082 2 C s
Vector 136 Occ=0.000000D+00 E= 4.586427D-01
MO Center= -2.9D-01, -6.7D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.057556 2 C px 15 -5.878383 1 C px
160 5.867117 6 C px 45 -5.180881 2 C py
188 -4.569760 7 C s 46 4.529859 2 C pz
162 4.524610 6 C pz 73 -4.521156 3 C px
16 4.436146 1 C py 72 4.346400 3 C s
Vector 137 Occ=0.000000D+00 E= 4.704965D-01
MO Center= -4.5D-01, 8.5D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -15.382698 2 C py 46 11.969904 2 C pz
103 -11.561490 4 C py 74 10.923768 3 C py
17 -10.147822 1 C pz 161 -9.408968 6 C py
132 8.430842 5 C py 16 8.364958 1 C py
257 8.287879 12 N s 191 7.994956 7 C pz
Vector 138 Occ=0.000000D+00 E= 4.712953D-01
MO Center= 2.6D-01, 1.6D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.161806 7 C s 16 -14.207255 1 C py
101 -10.542277 4 C s 14 -8.164547 1 C s
45 -7.085896 2 C py 72 -5.564273 3 C s
43 5.232281 2 C s 316 5.182632 14 N px
75 5.146516 3 C pz 97 4.957390 4 C s
Vector 139 Occ=0.000000D+00 E= 4.766410D-01
MO Center= 2.7D-02, -4.4D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.011495 7 C s 16 11.005404 1 C py
14 7.938937 1 C s 101 7.399551 4 C s
44 7.061861 2 C px 316 6.817190 14 N px
74 6.418356 3 C py 132 6.330462 5 C py
257 6.292906 12 N s 43 -5.950217 2 C s
Vector 140 Occ=0.000000D+00 E= 4.802715D-01
MO Center= 3.4D-01, -7.0D-01, -9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.845449 4 C py 132 -16.380661 5 C py
161 14.180767 6 C py 74 -11.567127 3 C py
317 -10.261157 14 N py 45 8.487975 2 C py
288 -7.356394 13 N py 259 -6.306424 12 N py
489 -5.505533 20 O s 131 -5.300653 5 C px
Vector 141 Occ=0.000000D+00 E= 4.884754D-01
MO Center= -3.6D-01, 1.7D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -9.875607 1 C px 45 8.570269 2 C py
317 8.454525 14 N py 259 -8.306715 12 N py
257 -7.828453 12 N s 161 -7.470637 6 C py
373 5.784927 16 O s 102 5.371881 4 C px
287 -5.004276 13 N px 74 -4.995768 3 C py
Vector 142 Occ=0.000000D+00 E= 4.922883D-01
MO Center= 2.0D-01, -1.1D+00, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.272425 4 C py 288 -9.984582 13 N py
74 -7.961613 3 C py 132 -7.141387 5 C py
44 -7.051190 2 C px 431 -7.006573 18 O s
317 -6.541071 14 N py 97 6.352890 4 C s
257 6.337136 12 N s 188 5.648116 7 C s
Vector 143 Occ=0.000000D+00 E= 4.987833D-01
MO Center= -9.2D-01, 1.0D+00, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.158212 1 C px 188 -10.841923 7 C s
160 -8.702398 6 C px 402 -7.432337 17 O s
287 6.550470 13 N px 44 -6.326584 2 C px
191 -6.295812 7 C pz 259 6.139057 12 N py
102 -6.086668 4 C px 10 5.967537 1 C s
Vector 144 Occ=0.000000D+00 E= 5.024689D-01
MO Center= 4.5D-02, -1.2D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.616080 2 C px 287 12.206649 13 N px
74 -10.859032 3 C py 102 -10.234613 4 C px
73 9.193058 3 C px 15 7.995195 1 C px
431 6.686068 18 O s 315 -6.558414 14 N s
402 -6.450907 17 O s 160 -5.983351 6 C px
center of mass
--------------
x = 0.05741728 y = -0.02555144 z = 0.03534180
moments of inertia (a.u.)
------------------
3800.102166313425 -132.418607419731 -668.195095345367
-132.418607419731 3567.079650301476 193.893654186098
-668.195095345367 193.893654186098 6618.317179740993
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.375947 -3.229302 -3.229302 6.082658
1 0 1 0 0.834060 -0.991339 -0.991339 2.816738
1 0 0 1 -0.215040 -1.285428 -1.285428 2.355815
2 2 0 0 -104.207416 -864.038874 -864.038874 1623.870331
2 1 1 0 0.136645 -36.998714 -36.998714 74.134073
2 1 0 1 -5.003425 -174.189306 -174.189306 343.375187
2 0 2 0 -102.540371 -938.913925 -938.913925 1775.287479
2 0 1 1 -0.142038 50.818349 50.818349 -101.778737
2 0 0 2 -75.117269 -136.812368 -136.812368 198.507467
Line search:
step= 1.00 grad=-5.2D-07 hess= 6.8D-07 energy= -960.261441 mode=accept
new step= 1.00 predicted energy= -960.261441
--------
Step 35
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.21031495 1.37010092 -0.04638476
2 C 6.0000 -0.99149153 0.69697681 -0.18973887
3 C 6.0000 -1.13763754 -0.78903341 -0.35225427
4 C 6.0000 0.06203837 -1.46590088 0.19212089
5 C 6.0000 1.23565909 -0.82733638 0.39188132
6 C 6.0000 1.34922898 0.56588949 0.23014753
7 C 6.0000 0.33106722 2.84486541 -0.29255985
8 H 1.0000 1.27755428 3.05854959 -0.78182736
9 H 1.0000 0.32997427 3.40255836 0.64468938
10 H 1.0000 -0.49957212 3.20460481 -0.89097909
11 H 1.0000 2.09688976 -1.38461340 0.72734785
12 N 7.0000 -2.22122431 1.38122332 -0.33659262
13 N 7.0000 -0.03813586 -2.85627610 0.50160803
14 N 7.0000 2.64437821 1.10314058 0.46784805
15 O 8.0000 -3.16495886 0.74598147 -0.83469172
16 O 8.0000 -2.35573955 2.54037690 0.05149378
17 O 8.0000 0.96875099 -3.46718528 0.85041554
18 O 8.0000 -1.14480960 -3.37910978 0.41699393
19 O 8.0000 2.77669209 2.30718965 0.69267042
20 O 8.0000 3.60339124 0.32934046 0.46588679
21 O 8.0000 -1.28973977 -1.15397332 -1.73006212
22 H 1.0000 -2.15857701 -0.81515348 -1.96927996
23 H 1.0000 -2.02636097 -1.12633942 0.18572393
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7888828119
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0826576020 2.8167378449 2.3558151355
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261441402320
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397438 2.589115 -0.087654 -0.000023 -0.000002 0.000113
2 C -1.873647 1.317095 -0.358554 0.000040 -0.000076 0.000007
3 C -2.149823 -1.491057 -0.665664 -0.000026 0.000058 0.000112
4 C 0.117236 -2.770151 0.363056 0.000061 0.000007 -0.000049
5 C 2.335057 -1.563439 0.740548 -0.000011 0.000040 0.000034
6 C 2.549673 1.069376 0.434916 0.000063 0.000004 -0.000119
7 C 0.625626 5.376016 -0.552858 0.000014 -0.000029 -0.000055
8 H 2.414228 5.779821 -1.477439 -0.000021 0.000007 0.000008
9 H 0.623561 6.429903 1.218286 0.000003 -0.000015 -0.000011
10 H -0.944054 6.055825 -1.683706 0.000007 0.000009 0.000021
11 H 3.962547 -2.616540 1.374488 -0.000005 -0.000007 0.000031
12 N -4.197505 2.610134 -0.636068 0.000101 0.000240 0.000055
13 N -0.072066 -5.397579 0.947902 -0.000165 0.000028 -0.000080
14 N 4.997150 2.084633 0.884105 -0.000075 0.000124 0.000027
15 O -5.980905 1.409701 -1.577339 -0.000104 -0.000060 -0.000049
16 O -4.451702 4.800616 0.097309 0.000011 -0.000147 -0.000028
17 O 1.830674 -6.552030 1.607052 0.000095 -0.000065 0.000039
18 O -2.163376 -6.385592 0.788004 0.000038 0.000026 0.000017
19 O 5.247187 4.359956 1.308957 -0.000027 -0.000080 -0.000038
20 O 6.809422 0.622363 0.880398 0.000045 -0.000054 0.000017
21 O -2.437255 -2.180693 -3.269343 0.000059 -0.000043 -0.000022
22 H -4.079119 -1.540417 -3.721400 -0.000060 0.000025 -0.000003
23 H -3.829267 -2.128473 0.350967 -0.000019 0.000010 -0.000027
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1075.51 |
----------------------------------------
| WALL | 0.29 | 1078.06 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 35 -960.26144140 1.5D-07 0.00015 0.00003 0.00079 0.00220 174986.3
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 1.38491 -0.00003
2 Stretch 1 6 1.42139 -0.00003
3 Stretch 1 7 1.50004 -0.00002
4 Stretch 2 3 1.50200 -0.00006
5 Stretch 2 12 1.41492 0.00001
6 Stretch 3 4 1.48112 0.00000
7 Stretch 3 21 1.43341 0.00003
8 Stretch 3 23 1.09226 0.00000
9 Stretch 4 5 1.35095 0.00001
10 Stretch 4 13 1.42792 0.00001
11 Stretch 5 6 1.40717 -0.00001
12 Stretch 5 11 1.07927 0.00001
13 Stretch 6 14 1.42216 -0.00005
14 Stretch 7 8 1.08668 -0.00002
15 Stretch 7 9 1.09062 -0.00002
16 Stretch 7 10 1.08512 -0.00001
17 Stretch 12 15 1.24188 0.00013
18 Stretch 12 16 1.22977 -0.00015
19 Stretch 13 17 1.22829 0.00012
20 Stretch 13 18 1.22688 -0.00005
21 Stretch 14 19 1.23198 -0.00009
22 Stretch 14 20 1.23226 0.00007
23 Stretch 21 22 0.96276 0.00006
24 Bend 1 2 3 125.20499 0.00002
25 Bend 1 2 12 121.99898 -0.00003
26 Bend 1 6 5 121.18992 -0.00001
27 Bend 1 6 14 123.26302 -0.00002
28 Bend 1 7 8 109.71426 0.00001
29 Bend 1 7 9 111.19990 -0.00001
30 Bend 1 7 10 110.78236 0.00001
31 Bend 2 1 6 116.13373 0.00002
32 Bend 2 1 7 122.05413 -0.00002
33 Bend 2 3 4 109.48457 -0.00001
34 Bend 2 3 21 111.48222 0.00000
35 Bend 2 3 23 109.35414 0.00000
36 Bend 2 12 15 117.04725 0.00000
37 Bend 2 12 16 121.20727 0.00000
38 Bend 3 2 12 112.49792 0.00001
39 Bend 3 4 5 122.81958 0.00000
40 Bend 3 4 13 117.89278 -0.00002
41 Bend 3 21 22 104.18151 -0.00001
42 Bend 4 3 21 108.83746 -0.00001
43 Bend 4 3 23 109.68745 0.00001
44 Bend 4 5 6 121.40700 -0.00002
45 Bend 4 5 11 119.67832 0.00001
46 Bend 4 13 17 119.23076 0.00001
47 Bend 4 13 18 117.59865 0.00000
48 Bend 5 4 13 119.28457 0.00003
49 Bend 5 6 14 115.36070 0.00002
50 Bend 6 1 7 121.57982 0.00000
51 Bend 6 5 11 118.85227 0.00001
52 Bend 6 14 19 119.83553 -0.00001
53 Bend 6 14 20 118.11607 0.00000
54 Bend 8 7 9 106.69299 0.00000
55 Bend 8 7 10 110.68553 0.00000
56 Bend 9 7 10 107.67595 0.00000
57 Bend 15 12 16 121.70812 0.00000
58 Bend 17 13 18 123.16569 0.00000
59 Bend 19 14 20 122.03367 0.00001
60 Bend 21 3 23 107.96705 -0.00001
61 Torsion 1 2 3 4 22.60817 0.00000
62 Torsion 1 2 3 21 -97.87684 0.00000
63 Torsion 1 2 3 23 142.80939 0.00001
64 Torsion 1 2 12 15 159.75008 0.00000
65 Torsion 1 2 12 16 -22.43627 -0.00001
66 Torsion 1 6 5 4 5.04196 0.00001
67 Torsion 1 6 5 11 -172.07505 0.00001
68 Torsion 1 6 14 19 13.83833 -0.00002
69 Torsion 1 6 14 20 -167.52914 -0.00002
70 Torsion 2 1 6 5 -2.12781 -0.00001
71 Torsion 2 1 6 14 -176.93392 0.00000
72 Torsion 2 1 7 8 -141.65619 0.00000
73 Torsion 2 1 7 9 100.55176 0.00000
74 Torsion 2 1 7 10 -19.15362 0.00001
75 Torsion 2 3 4 5 -19.02877 0.00001
76 Torsion 2 3 4 13 161.61350 0.00000
77 Torsion 2 3 21 22 -69.00699 0.00000
78 Torsion 3 2 1 6 -13.02576 0.00000
79 Torsion 3 2 1 7 161.51607 -0.00001
80 Torsion 3 2 12 15 -14.28401 0.00000
81 Torsion 3 2 12 16 163.52964 -0.00001
82 Torsion 3 4 5 6 7.08299 -0.00001
83 Torsion 3 4 5 11 -175.82341 -0.00001
84 Torsion 3 4 13 17 174.10304 0.00000
85 Torsion 3 4 13 18 -6.67658 0.00000
86 Torsion 4 3 2 12 -163.58467 -0.00001
87 Torsion 4 3 21 22 170.12890 0.00000
88 Torsion 4 5 6 14 -179.76318 0.00000
89 Torsion 5 4 3 21 103.05440 0.00001
90 Torsion 5 4 3 23 -139.02614 0.00000
91 Torsion 5 4 13 17 -5.27812 0.00000
92 Torsion 5 4 13 18 173.94226 -0.00001
93 Torsion 5 6 1 7 -176.69768 0.00000
94 Torsion 5 6 14 19 -161.24538 0.00000
95 Torsion 5 6 14 20 17.38715 0.00000
96 Torsion 6 1 2 12 173.72334 0.00001
97 Torsion 6 1 7 8 32.59087 0.00000
98 Torsion 6 1 7 9 -85.20117 0.00000
99 Torsion 6 1 7 10 155.09344 0.00001
100 Torsion 6 5 4 13 -173.56784 -0.00001
101 Torsion 7 1 2 12 -11.73483 0.00000
102 Torsion 7 1 6 14 8.49620 0.00001
103 Torsion 11 5 4 13 3.52576 -0.00001
104 Torsion 11 5 6 14 3.11981 0.00000
105 Torsion 12 2 3 21 75.93031 0.00000
106 Torsion 12 2 3 23 -43.38346 0.00000
107 Torsion 13 4 3 21 -76.30333 0.00000
108 Torsion 13 4 3 23 41.61613 0.00000
109 Torsion 22 21 3 23 51.12726 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92034E-07
Largest S eigenvalue : 5.88930E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.92D-07 9.26D-07 1.02D-06 1.19D-06 2.95D-06 5.89D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 173424.2
Time prior to 1st pass: 173424.2
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684978
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2614328676 -2.23D+03 2.65D-05 6.79D-05173769.8
d= 0,ls=0.0,diis 2 -960.2614391136 -6.25D-06 1.47D-05 3.70D-05174130.1
d= 0,ls=0.0,diis 3 -960.2614368446 2.27D-06 8.93D-06 6.13D-05174492.8
d= 0,ls=0.0,diis 4 -960.2614426451 -5.80D-06 9.39D-07 1.29D-07174854.0
d= 0,ls=0.0,diis 5 -960.2614426466 -1.47D-09 5.22D-07 1.29D-07175214.7
Total DFT energy = -960.261442646564
One electron energy = -3859.851913209408
Coulomb energy = 1747.034599980464
Exchange-Corr. energy = -120.217195587383
Nuclear repulsion energy = 1272.773066169764
Numeric. integr. density = 125.999951037404
Total iterative time = 1790.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011730D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565131 7 C s 176 0.454899 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142379D+00
MO Center= -1.9D-01, -2.9D+00, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.383223 13 N s 423 0.258832 18 O s
394 0.253106 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141711D+00
MO Center= -2.3D+00, 1.3D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.381275 12 N s 365 -0.260918 16 O s
336 -0.250833 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139460D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.391098 14 N s 452 0.263224 19 O s
481 0.261509 20 O s 456 0.150895 19 O s
Vector 21 Occ=2.000000D+00 E=-9.628616D-01
MO Center= -1.6D+00, -2.8D-01, -2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.268309 16 O s 336 -0.259650 15 O s
394 0.204307 17 O s 423 -0.192026 18 O s
369 0.191870 16 O s 340 -0.186074 15 O s
510 -0.172203 21 O s
Vector 22 Occ=2.000000D+00 E=-9.606529D-01
MO Center= -8.8D-01, -1.6D+00, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.290661 18 O s 394 -0.290200 17 O s
398 -0.208197 17 O s 427 0.205340 18 O s
336 -0.203858 15 O s 365 0.203196 16 O s
279 -0.168638 13 N px
Vector 23 Occ=2.000000D+00 E=-9.568528D-01
MO Center= 3.0D+00, 1.2D+00, 5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356454 19 O s 481 -0.354976 20 O s
456 0.254526 19 O s 485 -0.249342 20 O s
309 0.192218 14 N py
Vector 24 Occ=2.000000D+00 E=-9.419941D-01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.461085 21 O s 514 -0.305758 21 O s
64 -0.156595 3 C s 506 0.156388 21 O s
Vector 25 Occ=2.000000D+00 E=-8.114142D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.240123 6 C s 6 -0.215368 1 C s
35 -0.193142 2 C s 122 -0.186398 5 C s
93 -0.177524 4 C s
Vector 26 Occ=2.000000D+00 E=-7.507763D-01
MO Center= -3.2D-01, -3.9D-01, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.263970 4 C s 35 0.206750 2 C s
6 0.169166 1 C s 122 -0.166359 5 C s
Vector 27 Occ=2.000000D+00 E=-7.379031D-01
MO Center= 4.5D-01, 2.7D-01, 9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.250880 6 C s 35 0.182877 2 C s
93 0.152321 4 C s 315 0.150400 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696632D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295167 7 C s 6 -0.220847 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325427D-01
MO Center= 4.0D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207378 13 N s 307 0.171731 14 N s
122 -0.168961 5 C s
Vector 30 Occ=2.000000D+00 E=-6.099029D-01
MO Center= -2.6D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.319212 3 C s 122 0.264845 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747327D-01
MO Center= 1.2D-01, 9.1D-01, -8.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279949 7 C s 6 0.218883 1 C s
278 0.150797 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991137D-01
MO Center= -3.6D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.222164 12 N s 340 -0.200842 15 O s
336 -0.187059 15 O s 307 -0.186447 14 N s
369 -0.167475 16 O s 365 -0.163754 16 O s
485 0.158573 20 O s 35 -0.158017 2 C s
481 0.155634 20 O s 151 0.154042 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903089D-01
MO Center= 1.8D-01, -1.4D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.181104 13 N s 456 0.168274 19 O s
93 -0.163502 4 C s 307 -0.162142 14 N s
452 0.158188 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675103D-01
MO Center= 2.3D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.188229 17 O s 427 -0.187540 18 O s
188 -0.180007 7 C s 394 -0.178968 17 O s
423 -0.175896 18 O s 278 0.172903 13 N s
280 -0.168183 13 N py
Vector 35 Occ=2.000000D+00 E=-4.522939D-01
MO Center= -4.1D-01, 1.7D-01, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.165563 7 C s
Vector 36 Occ=2.000000D+00 E=-4.411154D-01
MO Center= 1.2D+00, 3.2D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.404599 7 C s 16 0.259755 1 C py
310 0.229563 14 N pz 14 0.168707 1 C s
101 0.163054 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348837D-01
MO Center= -9.2D-01, -8.2D-01, 9.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.226709 13 N pz 252 0.204008 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.278564D-01
MO Center= 4.5D-01, 7.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.197469 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247798D-01
MO Center= 4.5D-01, -2.4D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.154798 14 N px
Vector 40 Occ=2.000000D+00 E=-4.223693D-01
MO Center= -2.2D-01, 6.8D-02, -1.5D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.267221 7 C s 340 0.171360 15 O s
250 0.168987 12 N px 16 0.152650 1 C py
Vector 41 Occ=2.000000D+00 E=-4.135758D-01
MO Center= 1.7D-02, -5.8D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.172347 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089556D-01
MO Center= -1.3D+00, -5.2D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.178375 3 C s 251 0.163964 12 N py
369 -0.151879 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062161D-01
MO Center= 8.2D-01, -6.5D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.145164 14 N py 427 0.143425 18 O s
456 0.137663 19 O s
Vector 44 Occ=2.000000D+00 E=-3.839876D-01
MO Center= 6.6D-01, 5.1D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.142524 1 C s 182 0.142046 7 C py
124 0.133961 5 C py
Vector 45 Occ=2.000000D+00 E=-3.750534D-01
MO Center= -4.7D-01, 4.1D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.147879 3 C py
Vector 46 Occ=2.000000D+00 E=-3.321949D-01
MO Center= 3.2D-01, 2.5D+00, -4.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.241105 7 C pz 215 -0.211583 9 H s
179 -0.165350 7 C pz 187 -0.158712 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203855D-01
MO Center= -2.0D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.158439 21 O pz 181 0.151837 7 C px
123 0.151009 5 C px
Vector 48 Occ=2.000000D+00 E=-3.055245D-01
MO Center= 6.0D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205433 1 C py 188 0.169105 7 C s
182 -0.167830 7 C py
Vector 49 Occ=2.000000D+00 E=-2.937442D-01
MO Center= 1.7D-01, 1.3D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.179503 7 C px 225 -0.170020 10 H s
Vector 50 Occ=2.000000D+00 E=-2.668894D-01
MO Center= -5.3D-01, -4.0D-01, -5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175298 21 O s 511 -0.166067 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490689D-01
MO Center= 3.7D-01, -1.8D-02, -4.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.185384 5 C pz 154 -0.179754 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.205991D-01
MO Center= -4.4D-01, 5.2D-01, 1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.187196 16 O px 370 0.173546 16 O px
453 -0.161940 19 O px 337 0.161532 15 O px
257 -0.159545 12 N s 457 -0.150799 19 O px
Vector 53 Occ=2.000000D+00 E=-2.117248D-01
MO Center= -1.0D+00, -9.6D-01, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.207613 17 O py 400 -0.187284 17 O py
339 0.174324 15 O pz 368 -0.172190 16 O pz
425 -0.166060 18 O py 343 0.162441 15 O pz
372 -0.156564 16 O pz 188 -0.153185 7 C s
429 -0.152675 18 O py
Vector 54 Occ=2.000000D+00 E=-2.099928D-01
MO Center= -9.8D-01, -6.9D-02, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.218673 12 N s 188 0.194316 7 C s
368 -0.179190 16 O pz 372 -0.167383 16 O pz
44 0.164887 2 C px 339 0.163912 15 O pz
45 -0.156978 2 C py 343 0.152165 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078253D-01
MO Center= -4.1D-01, -2.2D+00, 3.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.261159 17 O pz 401 0.237637 17 O pz
426 -0.233604 18 O pz 430 -0.212216 18 O pz
44 -0.191099 2 C px 393 0.175905 17 O pz
257 -0.169664 12 N s 422 -0.156615 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.070419D-01
MO Center= 2.1D+00, 6.0D-01, 4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.261235 20 O pz 315 0.258910 14 N s
488 0.239240 20 O pz 455 -0.201350 19 O pz
188 -0.191959 7 C s 459 -0.187321 19 O pz
480 0.176003 20 O pz 160 -0.168448 6 C px
Vector 57 Occ=2.000000D+00 E=-2.031512D-01
MO Center= 1.6D+00, 9.3D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.207517 19 O pz 459 -0.190037 19 O pz
482 -0.172292 20 O px 484 0.162937 20 O pz
188 -0.161124 7 C s 483 -0.156513 20 O py
486 -0.154995 20 O px 487 -0.150866 20 O py
Vector 58 Occ=2.000000D+00 E=-1.927908D-01
MO Center= -9.7D-01, -9.7D-01, -2.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.189628 18 O py 366 -0.188747 16 O px
429 0.179335 18 O py 370 -0.178501 16 O px
Vector 59 Occ=2.000000D+00 E=-1.903587D-01
MO Center= -1.5D+00, 6.9D-01, -3.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.230627 16 O px 370 -0.225118 16 O px
338 -0.224131 15 O py 342 -0.204070 15 O py
512 -0.160932 21 O py 362 -0.156335 16 O px
334 -0.153720 15 O py 516 -0.151038 21 O py
Vector 60 Occ=2.000000D+00 E=-1.831600D-01
MO Center= 1.1D-02, -1.3D+00, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.195152 13 N px 400 -0.183304 17 O py
396 -0.183201 17 O py 429 0.178626 18 O py
425 0.175475 18 O py 132 0.164778 5 C py
431 0.161385 18 O s 395 -0.159712 17 O px
402 -0.152639 17 O s
Vector 61 Occ=2.000000D+00 E=-1.820175D-01
MO Center= 1.9D+00, 6.4D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.261403 19 O px 457 0.254314 19 O px
483 -0.233091 20 O py 487 -0.207156 20 O py
449 0.177213 19 O px 460 -0.165940 19 O s
479 -0.160006 20 O py 317 0.159166 14 N py
Vector 62 Occ=2.000000D+00 E=-1.746071D-01
MO Center= -3.6D-01, -1.4D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 0.182401 21 O py 512 0.179563 21 O py
38 0.175841 2 C pz 9 0.169752 1 C pz
96 -0.157779 4 C pz 188 0.152736 7 C s
Vector 63 Occ=2.000000D+00 E=-1.097285D-01
MO Center= 1.8D-01, 7.2D-02, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219204 6 C pz 158 0.213603 6 C pz
38 -0.194839 2 C pz 42 -0.187594 2 C pz
96 -0.169501 4 C pz 100 -0.164153 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.801283D-02
MO Center= -7.6D-01, 6.2D-02, 3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.219355 12 N pz 13 0.218433 1 C pz
252 -0.194704 12 N pz 9 0.191569 1 C pz
129 -0.170705 5 C pz 285 0.168738 13 N pz
372 0.166539 16 O pz 343 0.160758 15 O pz
227 -0.160692 10 H s 17 0.152068 1 C pz
Vector 65 Occ=0.000000D+00 E= 3.127927D-02
MO Center= 1.3D+00, -9.2D-02, 4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.870832 7 C s 16 0.548009 1 C py
101 0.341576 4 C s 74 0.331741 3 C py
14 0.296360 1 C s 314 -0.281235 14 N pz
547 0.274106 23 H s 310 -0.246195 14 N pz
43 -0.231637 2 C s 207 -0.230061 8 H s
Vector 66 Occ=0.000000D+00 E= 8.354093D-02
MO Center= -8.1D-02, -6.4D-02, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.698505 3 C pz 227 0.685043 10 H s
537 0.673548 22 H s 104 -0.565242 4 C pz
44 0.563433 2 C px 257 0.393074 12 N s
189 0.383037 7 C px 547 -0.360810 23 H s
188 -0.311558 7 C s 289 0.284463 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.794716D-02
MO Center= 1.2D-01, 3.1D+00, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.779247 7 C s 101 -3.766651 4 C s
14 -3.552595 1 C s 16 -3.467198 1 C py
45 -3.255837 2 C py 43 3.014143 2 C s
74 -2.812810 3 C py 44 -2.592169 2 C px
227 -1.915826 10 H s 217 -1.850841 9 H s
Vector 68 Occ=0.000000D+00 E= 1.120116D-01
MO Center= -1.5D+00, 1.3D-01, -2.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.974827 7 C s 101 5.877061 4 C s
14 5.744846 1 C s 72 4.827806 3 C s
16 4.175516 1 C py 547 -4.016630 23 H s
73 -3.646188 3 C px 102 -2.882342 4 C px
190 2.638733 7 C py 45 2.598248 2 C py
Vector 69 Occ=0.000000D+00 E= 1.192371D-01
MO Center= -1.7D-01, 1.2D+00, -4.2D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.481632 7 C s 217 -3.690313 9 H s
227 3.083531 10 H s 237 -2.688874 11 H s
191 2.357357 7 C pz 101 -2.129433 4 C s
75 1.868778 3 C pz 131 1.805515 5 C px
537 1.793963 22 H s 14 -1.753817 1 C s
Vector 70 Occ=0.000000D+00 E= 1.246714D-01
MO Center= 1.7D+00, 2.7D-01, 4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.648954 11 H s 188 4.406706 7 C s
131 -3.932692 5 C px 132 3.045038 5 C py
217 -3.038983 9 H s 207 2.947075 8 H s
103 -2.410112 4 C py 286 -2.352539 13 N s
547 -2.089110 23 H s 45 -1.903582 2 C py
Vector 71 Occ=0.000000D+00 E= 1.374177D-01
MO Center= -1.6D+00, 3.4D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.180122 23 H s 227 3.799422 10 H s
75 -3.684489 3 C pz 188 -3.063251 7 C s
16 2.787914 1 C py 74 2.491472 3 C py
537 -2.408988 22 H s 217 -2.299726 9 H s
104 2.095831 4 C pz 46 1.710652 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407411D-01
MO Center= 5.0D-01, 1.7D+00, -8.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.950841 8 H s 227 -4.772954 10 H s
237 -4.069516 11 H s 547 3.706644 23 H s
189 -3.142364 7 C px 188 2.914533 7 C s
131 2.831373 5 C px 73 2.819043 3 C px
132 -2.235314 5 C py 16 -2.185672 1 C py
Vector 73 Occ=0.000000D+00 E= 1.456689D-01
MO Center= -4.3D-01, 7.3D-01, -8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.671954 9 H s 227 3.243386 10 H s
191 2.505373 7 C pz 188 1.968926 7 C s
17 -1.833458 1 C pz 75 -1.794024 3 C pz
207 1.602131 8 H s 46 1.524689 2 C pz
44 -1.460602 2 C px 537 -1.389471 22 H s
Vector 74 Occ=0.000000D+00 E= 1.518480D-01
MO Center= 1.9D-01, 1.3D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.305387 7 C s 257 -7.339876 12 N s
44 -6.849539 2 C px 16 -6.215111 1 C py
315 -5.734513 14 N s 43 5.501924 2 C s
14 -4.759319 1 C s 190 -4.312102 7 C py
101 -4.231827 4 C s 45 -3.513743 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668158D-01
MO Center= 2.6D-01, -1.7D+00, 6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.281454 13 N s 103 -9.203634 4 C py
45 -3.935671 2 C py 161 -3.701985 6 C py
237 -2.771830 11 H s 72 2.198948 3 C s
97 2.125827 4 C s 132 2.101689 5 C py
131 2.076299 5 C px 489 2.028799 20 O s
Vector 76 Occ=0.000000D+00 E= 1.780362D-01
MO Center= 1.0D+00, 1.4D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.499624 7 C s 16 9.869253 1 C py
101 8.956850 4 C s 14 8.589103 1 C s
44 5.610698 2 C px 72 5.570122 3 C s
190 5.447091 7 C py 315 -5.117582 14 N s
74 4.601536 3 C py 45 4.453874 2 C py
Vector 77 Occ=0.000000D+00 E= 1.820152D-01
MO Center= -3.3D-01, 2.9D-01, -1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.206888 7 C s 160 11.064923 6 C px
16 -10.929784 1 C py 257 9.872097 12 N s
14 -9.013991 1 C s 45 -8.886181 2 C py
101 -8.486707 4 C s 44 8.366520 2 C px
15 -7.911948 1 C px 102 6.643107 4 C px
Vector 78 Occ=0.000000D+00 E= 1.860550D-01
MO Center= 1.0D-02, 9.0D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.182935 7 C s 16 -7.635453 1 C py
44 -7.034297 2 C px 101 -6.716034 4 C s
14 -6.613633 1 C s 45 -4.181362 2 C py
17 3.982098 1 C pz 190 -3.953186 7 C py
160 -3.866075 6 C px 315 3.647244 14 N s
Vector 79 Occ=0.000000D+00 E= 1.945725D-01
MO Center= 3.1D-01, 3.5D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.833160 7 C s 14 -11.612051 1 C s
101 -10.683604 4 C s 16 -9.601325 1 C py
190 -7.376616 7 C py 286 6.878101 13 N s
45 -6.802714 2 C py 72 -6.458865 3 C s
46 -6.420205 2 C pz 17 6.317599 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.974452D-01
MO Center= 6.1D-02, 9.1D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.596270 4 C py 16 -3.357773 1 C py
191 2.957235 7 C pz 547 -2.760616 23 H s
237 -2.748243 11 H s 460 -2.666651 19 O s
315 2.527952 14 N s 373 -2.419135 16 O s
207 2.146092 8 H s 227 2.019861 10 H s
Vector 81 Occ=0.000000D+00 E= 2.095444D-01
MO Center= -8.2D-01, 9.0D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.799414 3 C px 14 -5.153419 1 C s
72 -5.080745 3 C s 101 -4.958029 4 C s
547 4.755313 23 H s 207 4.692561 8 H s
46 3.970170 2 C pz 188 3.661913 7 C s
130 -3.555399 5 C s 189 -3.400296 7 C px
Vector 82 Occ=0.000000D+00 E= 2.158840D-01
MO Center= -1.1D+00, 2.2D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -7.149215 23 H s 73 -6.956642 3 C px
189 -4.344182 7 C px 207 4.112983 8 H s
286 3.987075 13 N s 15 3.757553 1 C px
257 3.627563 12 N s 74 -2.691421 3 C py
160 -2.621251 6 C px 103 2.537714 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174445D-01
MO Center= -7.4D-02, 9.9D-01, 8.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.954712 7 C s 74 10.565935 3 C py
101 9.803827 4 C s 16 9.444832 1 C py
14 8.734297 1 C s 44 6.984591 2 C px
43 -5.913620 2 C s 72 5.549965 3 C s
217 5.060399 9 H s 286 -4.430777 13 N s
Vector 84 Occ=0.000000D+00 E= 2.205781D-01
MO Center= -3.6D-01, 6.7D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.163388 7 C s 14 -9.155465 1 C s
101 -8.958588 4 C s 102 8.462163 4 C px
160 7.746521 6 C px 72 -7.279812 3 C s
16 -7.277007 1 C py 257 7.132635 12 N s
45 -7.012959 2 C py 315 -6.456234 14 N s
Vector 85 Occ=0.000000D+00 E= 2.231211D-01
MO Center= 4.1D-01, 7.3D-01, -7.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.718730 12 N s 44 -9.177635 2 C px
315 6.952528 14 N s 188 6.311242 7 C s
344 5.761358 15 O s 160 -5.097234 6 C px
489 -4.713791 20 O s 227 -4.572613 10 H s
15 3.851869 1 C px 102 -3.767993 4 C px
Vector 86 Occ=0.000000D+00 E= 2.298577D-01
MO Center= 1.4D+00, -7.6D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.379813 11 H s 131 -7.370192 5 C px
132 5.238589 5 C py 103 -5.231137 4 C py
133 -5.036375 5 C pz 73 -4.935542 3 C px
286 -3.702709 13 N s 162 3.081105 6 C pz
130 -2.663894 5 C s 45 -2.458905 2 C py
Vector 87 Occ=0.000000D+00 E= 2.359688D-01
MO Center= 4.4D-01, 1.1D+00, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.790716 7 C s 16 -12.962393 1 C py
14 -12.592048 1 C s 101 -12.441119 4 C s
74 -9.442321 3 C py 72 -8.337476 3 C s
190 -8.209317 7 C py 227 7.913158 10 H s
191 7.222026 7 C pz 15 -7.053964 1 C px
Vector 88 Occ=0.000000D+00 E= 2.400580D-01
MO Center= 6.5D-01, 1.8D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.275990 7 C s 237 5.566104 11 H s
14 -5.122077 1 C s 131 -5.083752 5 C px
286 -4.774306 13 N s 45 -4.233618 2 C py
489 4.223419 20 O s 373 -4.088009 16 O s
315 -3.589963 14 N s 101 -3.433982 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443478D-01
MO Center= -5.0D-01, -7.8D-01, 2.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.168444 7 C s 257 -7.776748 12 N s
344 7.284646 15 O s 45 -5.222179 2 C py
44 -4.917096 2 C px 431 4.622132 18 O s
101 -4.449093 4 C s 14 -4.373327 1 C s
16 -4.138920 1 C py 258 4.127178 12 N px
Vector 90 Occ=0.000000D+00 E= 2.475617D-01
MO Center= -5.3D-01, -3.7D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.908570 7 C s 75 -12.187971 3 C pz
16 11.249253 1 C py 74 8.569613 3 C py
101 7.338097 4 C s 286 7.075753 13 N s
46 6.196032 2 C pz 14 5.709805 1 C s
547 5.575172 23 H s 103 5.572140 4 C py
Vector 91 Occ=0.000000D+00 E= 2.509153D-01
MO Center= 3.2D-01, -1.5D-01, -2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.694873 7 C s 45 16.967911 2 C py
286 13.932970 13 N s 103 11.774024 4 C py
101 10.541822 4 C s 315 -10.483445 14 N s
14 10.432148 1 C s 257 -8.768289 12 N s
190 8.206062 7 C py 161 6.139717 6 C py
Vector 92 Occ=0.000000D+00 E= 2.576795D-01
MO Center= 1.8D-01, 9.8D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.875207 8 H s 16 7.754342 1 C py
188 -7.186312 7 C s 189 6.508539 7 C px
257 6.146249 12 N s 132 5.654747 5 C py
46 5.519791 2 C pz 286 -4.750216 13 N s
44 4.585112 2 C px 101 4.313892 4 C s
Vector 93 Occ=0.000000D+00 E= 2.615372D-01
MO Center= 2.0D-01, 1.1D+00, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.250622 7 C s 16 14.997745 1 C py
74 8.061378 3 C py 101 7.656304 4 C s
14 7.084357 1 C s 227 6.804271 10 H s
43 -6.553746 2 C s 315 6.339950 14 N s
161 -6.214621 6 C py 132 5.674377 5 C py
Vector 94 Occ=0.000000D+00 E= 2.685957D-01
MO Center= 7.4D-02, 2.8D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.530435 1 C py 373 -7.125231 16 O s
259 6.370273 12 N py 74 6.304752 3 C py
315 -6.208874 14 N s 286 -5.294705 13 N s
103 -5.095846 4 C py 257 4.380795 12 N s
344 4.315353 15 O s 132 4.201343 5 C py
Vector 95 Occ=0.000000D+00 E= 2.739684D-01
MO Center= 3.7D-01, 8.9D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.883840 7 C s 315 -9.592735 14 N s
74 -7.394760 3 C py 160 6.185771 6 C px
16 -5.980652 1 C py 73 5.258688 3 C px
15 -4.986672 1 C px 43 4.971460 2 C s
287 4.562815 13 N px 101 -4.536928 4 C s
Vector 96 Occ=0.000000D+00 E= 2.793622D-01
MO Center= 2.8D-01, 8.2D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.043016 7 C s 315 10.543857 14 N s
16 10.436690 1 C py 45 10.002824 2 C py
14 8.252885 1 C s 44 7.804528 2 C px
43 -7.347298 2 C s 101 7.285931 4 C s
190 6.474442 7 C py 460 -6.254864 19 O s
Vector 97 Occ=0.000000D+00 E= 2.800483D-01
MO Center= 4.7D-01, -8.6D-02, 3.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.742731 14 N s 188 -11.986556 7 C s
257 11.669430 12 N s 160 -11.359441 6 C px
287 8.863021 13 N px 489 -8.338262 20 O s
402 -8.272578 17 O s 131 7.966159 5 C px
102 -6.330499 4 C px 15 5.738968 1 C px
Vector 98 Occ=0.000000D+00 E= 2.874043D-01
MO Center= 4.2D-01, 6.2D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -10.784418 6 C py 16 9.254601 1 C py
315 7.544990 14 N s 317 7.457568 14 N py
460 -7.401909 19 O s 132 5.684115 5 C py
74 5.615797 3 C py 43 -5.312292 2 C s
45 -4.837713 2 C py 257 4.794011 12 N s
Vector 99 Occ=0.000000D+00 E= 2.931545D-01
MO Center= -1.7D-01, 3.8D-01, 3.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.077678 7 C s 257 -9.879658 12 N s
15 -8.387260 1 C px 102 7.518550 4 C px
344 6.341492 15 O s 160 6.239283 6 C px
14 -5.877787 1 C s 131 -5.396170 5 C px
16 -4.973323 1 C py 161 -4.812700 6 C py
Vector 100 Occ=0.000000D+00 E= 2.991469D-01
MO Center= 1.7D-01, 4.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.646826 7 C s 16 10.600892 1 C py
315 8.853488 14 N s 17 8.780907 1 C pz
14 7.598623 1 C s 101 6.938870 4 C s
162 -6.713547 6 C pz 45 5.887557 2 C py
191 -5.558263 7 C pz 44 5.434947 2 C px
Vector 101 Occ=0.000000D+00 E= 3.004939D-01
MO Center= 1.7D-01, 7.6D-01, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.179029 7 C s 16 -17.890314 1 C py
257 -11.871694 12 N s 74 -11.630427 3 C py
315 -10.162500 14 N s 43 9.885123 2 C s
44 -9.868260 2 C px 101 -9.175143 4 C s
161 9.126661 6 C py 14 -7.669945 1 C s
Vector 102 Occ=0.000000D+00 E= 3.025103D-01
MO Center= -2.5D-02, -3.2D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.385550 7 C s 286 -17.887214 13 N s
103 -13.722302 4 C py 17 -10.352988 1 C pz
14 9.232931 1 C s 46 8.540721 2 C pz
44 8.048839 2 C px 132 7.358097 5 C py
257 7.210293 12 N s 431 6.951692 18 O s
Vector 103 Occ=0.000000D+00 E= 3.104456D-01
MO Center= 3.6D-01, 1.9D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.627232 7 C s 14 -20.221472 1 C s
16 -18.253114 1 C py 101 -18.105925 4 C s
44 -14.361223 2 C px 72 -13.244677 3 C s
45 -12.388168 2 C py 190 -11.149160 7 C py
315 9.690393 14 N s 286 8.941464 13 N s
Vector 104 Occ=0.000000D+00 E= 3.166246D-01
MO Center= 2.6D-01, -9.6D-02, 4.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.574779 7 C s 286 -14.495445 13 N s
74 11.895881 3 C py 402 10.216224 17 O s
15 9.910154 1 C px 14 9.684316 1 C s
103 -9.356329 4 C py 287 -9.089136 13 N px
101 8.639020 4 C s 160 -8.607779 6 C px
Vector 105 Occ=0.000000D+00 E= 3.173583D-01
MO Center= -2.5D-02, 4.6D-01, -1.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -21.040385 6 C px 315 20.778687 14 N s
44 -20.206231 2 C px 257 -20.106315 12 N s
161 -10.114804 6 C py 131 8.538804 5 C px
373 8.172712 16 O s 460 -7.620414 19 O s
45 7.532822 2 C py 74 -7.307545 3 C py
Vector 106 Occ=0.000000D+00 E= 3.249897D-01
MO Center= -6.6D-01, -1.2D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -6.061563 2 C px 257 -5.960852 12 N s
103 5.703294 4 C py 132 -4.985204 5 C py
162 4.816791 6 C pz 317 -4.438192 14 N py
15 4.327019 1 C px 161 4.016747 6 C py
373 3.970288 16 O s 17 -3.901445 1 C pz
Vector 107 Occ=0.000000D+00 E= 3.265412D-01
MO Center= 1.4D-01, 9.4D-02, 7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.319970 7 C s 45 18.615512 2 C py
103 17.951064 4 C py 286 13.606945 13 N s
101 12.348909 4 C s 161 11.875169 6 C py
257 -10.874382 12 N s 17 -10.742310 1 C pz
14 10.695810 1 C s 16 9.704654 1 C py
Vector 108 Occ=0.000000D+00 E= 3.319701D-01
MO Center= -1.8D-01, -2.2D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.256039 12 N s 188 -12.118469 7 C s
44 -8.439244 2 C px 160 -8.069791 6 C px
45 7.470028 2 C py 16 6.668188 1 C py
15 5.924843 1 C px 315 5.921424 14 N s
287 5.696472 13 N px 132 5.353714 5 C py
Vector 109 Occ=0.000000D+00 E= 3.404622D-01
MO Center= -6.9D-02, -8.3D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.391833 7 C s 16 -15.337625 1 C py
101 -12.826458 4 C s 14 -11.085319 1 C s
103 -10.998288 4 C py 257 9.905544 12 N s
45 -9.274369 2 C py 72 -8.841131 3 C s
315 8.680099 14 N s 286 -8.605608 13 N s
Vector 110 Occ=0.000000D+00 E= 3.419376D-01
MO Center= 2.0D-02, -1.9D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -7.583553 12 N s 315 -5.063739 14 N s
44 -4.006854 2 C px 45 3.648653 2 C py
102 -3.571927 4 C px 287 3.298310 13 N px
46 -3.107220 2 C pz 286 2.572473 13 N s
17 2.415246 1 C pz 188 -2.398401 7 C s
Vector 111 Occ=0.000000D+00 E= 3.468682D-01
MO Center= 2.5D-02, 1.5D-01, -9.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.543250 7 C s 16 -14.252006 1 C py
44 -11.959153 2 C px 286 -11.955252 13 N s
257 -11.043587 12 N s 101 -8.067391 4 C s
43 8.045667 2 C s 14 -6.997191 1 C s
103 -6.516450 4 C py 344 6.326792 15 O s
Vector 112 Occ=0.000000D+00 E= 3.519150D-01
MO Center= -1.1D-03, -1.9D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.081994 7 C s 15 11.936759 1 C px
44 -11.089472 2 C px 45 10.916014 2 C py
160 -10.444593 6 C px 257 -6.506892 12 N s
103 5.676290 4 C py 227 -5.275985 10 H s
190 5.045695 7 C py 14 4.966776 1 C s
Vector 113 Occ=0.000000D+00 E= 3.586356D-01
MO Center= 1.8D-01, 4.9D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.946637 7 C s 45 9.188961 2 C py
101 8.462686 4 C s 16 8.304698 1 C py
286 7.737771 13 N s 14 7.656487 1 C s
103 6.814765 4 C py 44 5.928807 2 C px
190 5.070394 7 C py 72 4.767813 3 C s
Vector 114 Occ=0.000000D+00 E= 3.670945D-01
MO Center= -2.6D-02, 6.2D-02, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.218877 3 C px 162 5.166780 6 C pz
286 -4.744082 13 N s 287 4.063194 13 N px
16 3.989958 1 C py 74 -3.872788 3 C py
17 -3.782181 1 C pz 102 -3.644671 4 C px
132 3.552014 5 C py 431 3.501430 18 O s
Vector 115 Occ=0.000000D+00 E= 3.677152D-01
MO Center= 2.5D-01, 7.5D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.223179 7 C s 16 14.733227 1 C py
101 10.295237 4 C s 14 8.997349 1 C s
15 8.864799 1 C px 74 7.623945 3 C py
72 7.123149 3 C s 43 -6.771523 2 C s
160 -5.347707 6 C px 102 -5.249476 4 C px
Vector 116 Occ=0.000000D+00 E= 3.755769D-01
MO Center= -5.0D-01, -3.2D-01, 2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.858960 7 C s 101 11.585557 4 C s
16 10.855686 1 C py 14 9.976082 1 C s
257 -9.623513 12 N s 286 -8.758776 13 N s
72 8.635083 3 C s 15 6.371415 1 C px
45 6.332355 2 C py 44 -5.843687 2 C px
Vector 117 Occ=0.000000D+00 E= 3.778657D-01
MO Center= 2.8D-02, -7.4D-02, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.649347 14 N s 75 4.234432 3 C pz
17 -3.906709 1 C pz 104 -3.810600 4 C pz
162 3.718809 6 C pz 16 -3.691768 1 C py
74 -3.650775 3 C py 460 3.561463 19 O s
188 3.397876 7 C s 161 3.343386 6 C py
Vector 118 Occ=0.000000D+00 E= 3.797815D-01
MO Center= 6.0D-01, -3.8D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.098107 7 C s 16 18.547313 1 C py
14 18.220026 1 C s 101 17.920493 4 C s
72 11.519155 3 C s 45 11.402272 2 C py
190 9.674851 7 C py 74 8.232448 3 C py
44 7.917803 2 C px 315 -7.027218 14 N s
Vector 119 Occ=0.000000D+00 E= 3.856475D-01
MO Center= -2.0D-01, 1.4D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.059341 7 C s 16 -9.293316 1 C py
74 -9.133395 3 C py 315 -7.871102 14 N s
132 7.569520 5 C py 101 -7.077377 4 C s
46 -7.059960 2 C pz 287 6.267480 13 N px
75 6.113449 3 C pz 103 -5.191211 4 C py
Vector 120 Occ=0.000000D+00 E= 3.956312D-01
MO Center= -1.8D-01, -1.5D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.936614 4 C py 188 11.026173 7 C s
132 -11.015947 5 C py 161 10.036380 6 C py
160 8.945070 6 C px 16 -8.487096 1 C py
74 -8.394627 3 C py 257 8.270849 12 N s
14 -7.785846 1 C s 15 -6.905541 1 C px
Vector 121 Occ=0.000000D+00 E= 4.010929D-01
MO Center= -2.9D-01, -4.6D-01, -9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -13.211761 1 C px 188 12.522643 7 C s
16 -10.658720 1 C py 160 9.309952 6 C px
72 -7.524102 3 C s 101 -6.809419 4 C s
102 6.353114 4 C px 14 -6.015701 1 C s
44 5.945727 2 C px 257 -5.614049 12 N s
Vector 122 Occ=0.000000D+00 E= 4.096756D-01
MO Center= 6.2D-01, 2.3D-01, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.137147 14 N s 45 -8.360420 2 C py
259 8.134142 12 N py 161 -7.471352 6 C py
160 -6.672029 6 C px 373 -5.784868 16 O s
131 5.625375 5 C px 74 5.482436 3 C py
16 4.653332 1 C py 75 -4.629226 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.131513D-01
MO Center= -5.9D-01, -2.8D-02, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.892754 7 C s 72 -6.792573 3 C s
101 -6.762408 4 C s 46 6.696318 2 C pz
14 -6.638194 1 C s 75 -6.176789 3 C pz
287 -5.754082 13 N px 102 5.581339 4 C px
16 -5.503809 1 C py 286 4.485692 13 N s
Vector 124 Occ=0.000000D+00 E= 4.147240D-01
MO Center= 5.7D-01, -5.0D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.101515 7 C s 45 14.966484 2 C py
103 11.500885 4 C py 14 11.079654 1 C s
132 -10.909787 5 C py 161 8.887216 6 C py
101 8.654332 4 C s 317 -8.185128 14 N py
259 -7.295100 12 N py 460 5.706167 19 O s
Vector 125 Occ=0.000000D+00 E= 4.181000D-01
MO Center= 2.0D-01, 2.7D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.948416 7 C s 15 12.728165 1 C px
257 11.119713 12 N s 160 -7.711442 6 C px
16 7.418285 1 C py 43 -6.603052 2 C s
316 4.964622 14 N px 258 4.869604 12 N px
131 4.805060 5 C px 73 4.153204 3 C px
Vector 126 Occ=0.000000D+00 E= 4.227568D-01
MO Center= 1.3D-01, 3.1D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.603177 1 C py 287 10.147622 13 N px
188 -8.868325 7 C s 102 -8.720386 4 C px
131 7.311500 5 C px 431 6.807885 18 O s
14 6.762393 1 C s 402 -5.689526 17 O s
72 5.379563 3 C s 74 4.967321 3 C py
Vector 127 Occ=0.000000D+00 E= 4.278296D-01
MO Center= -5.7D-01, 4.0D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.076881 7 C s 257 -8.417847 12 N s
72 8.238674 3 C s 101 7.826540 4 C s
286 -7.518859 13 N s 259 7.074433 12 N py
14 6.700487 1 C s 160 6.070712 6 C px
104 -5.897013 4 C pz 74 5.790973 3 C py
Vector 128 Occ=0.000000D+00 E= 4.318726D-01
MO Center= -5.5D-01, -2.9D-01, 2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.856663 13 N px 188 -7.847615 7 C s
45 5.870857 2 C py 431 5.588312 18 O s
73 5.571410 3 C px 102 -4.968925 4 C px
315 4.888252 14 N s 15 -4.364497 1 C px
74 -4.242291 3 C py 402 -4.029850 17 O s
Vector 129 Occ=0.000000D+00 E= 4.336488D-01
MO Center= -2.5D-01, -1.2D+00, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.641306 4 C pz 188 6.534468 7 C s
289 5.820563 13 N pz 132 4.908382 5 C py
15 -4.724987 1 C px 46 4.565588 2 C pz
16 3.975570 1 C py 103 -3.856901 4 C py
44 3.593419 2 C px 288 3.419853 13 N py
Vector 130 Occ=0.000000D+00 E= 4.404816D-01
MO Center= 5.1D-01, 2.0D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.026857 7 C s 16 24.697093 1 C py
101 15.230628 4 C s 43 -12.091610 2 C s
14 11.327819 1 C s 74 10.579538 3 C py
162 8.363641 6 C pz 17 -7.599397 1 C pz
44 7.562529 2 C px 131 -6.871456 5 C px
Vector 131 Occ=0.000000D+00 E= 4.472871D-01
MO Center= 5.4D-01, -4.5D-02, -4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -13.218117 2 C px 160 -12.232144 6 C px
131 12.146643 5 C px 287 9.550640 13 N px
102 -8.959333 4 C px 73 8.779196 3 C px
74 -7.134693 3 C py 188 6.997357 7 C s
257 -6.027000 12 N s 15 5.528923 1 C px
Vector 132 Occ=0.000000D+00 E= 4.480121D-01
MO Center= 1.6D-01, 5.6D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.521347 1 C py 161 -8.906126 6 C py
101 8.298672 4 C s 17 -7.255456 1 C pz
43 -5.429759 2 C s 131 -5.390622 5 C px
188 -5.279848 7 C s 216 -5.272533 9 H s
132 5.022759 5 C py 217 -4.880935 9 H s
Vector 133 Occ=0.000000D+00 E= 4.520286D-01
MO Center= -5.2D-01, 1.0D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.053556 7 C s 16 -16.496726 1 C py
101 -10.490840 4 C s 74 -9.396257 3 C py
72 -7.940399 3 C s 14 -7.859827 1 C s
286 7.173020 13 N s 104 5.508421 4 C pz
160 -5.107086 6 C px 43 5.080858 2 C s
Vector 134 Occ=0.000000D+00 E= 4.522833D-01
MO Center= -3.4D-01, 1.3D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.369747 7 C s 317 -8.817179 14 N py
15 8.507703 1 C px 44 -8.174463 2 C px
259 7.866522 12 N py 132 -7.654787 5 C py
344 7.611231 15 O s 14 -7.510220 1 C s
161 7.355125 6 C py 373 -6.875117 16 O s
Vector 135 Occ=0.000000D+00 E= 4.561292D-01
MO Center= 7.9D-01, 3.2D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.242396 7 C s 45 12.848530 2 C py
14 12.384848 1 C s 160 -10.964941 6 C px
101 10.755805 4 C s 15 10.651176 1 C px
16 10.581790 1 C py 316 8.836406 14 N px
17 -7.814697 1 C pz 43 -6.919153 2 C s
Vector 136 Occ=0.000000D+00 E= 4.586208D-01
MO Center= -2.9D-01, -6.7D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.017759 2 C px 15 5.886448 1 C px
160 -5.837811 6 C px 45 5.168332 2 C py
46 -4.531241 2 C pz 162 -4.530284 6 C pz
73 4.514423 3 C px 188 4.446534 7 C s
16 -4.307282 1 C py 72 -4.297996 3 C s
Vector 137 Occ=0.000000D+00 E= 4.705065D-01
MO Center= -4.8D-01, 8.5D-01, -9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -15.710069 2 C py 46 11.874116 2 C pz
103 -11.578246 4 C py 74 10.672732 3 C py
17 -10.008330 1 C pz 161 -9.392421 6 C py
132 8.350310 5 C py 257 8.183618 12 N s
191 8.003565 7 C pz 16 7.605730 1 C py
Vector 138 Occ=0.000000D+00 E= 4.713011D-01
MO Center= 2.9D-01, 1.6D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.786919 7 C s 16 14.613553 1 C py
101 10.464320 4 C s 14 8.030051 1 C s
45 6.246867 2 C py 72 5.520872 3 C s
43 -5.458425 2 C s 75 -5.396140 3 C pz
316 -5.212038 14 N px 97 -4.944950 4 C s
Vector 139 Occ=0.000000D+00 E= 4.766152D-01
MO Center= 2.2D-02, -4.4D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.090996 7 C s 16 -11.103253 1 C py
14 -7.967962 1 C s 101 -7.441396 4 C s
44 -7.113074 2 C px 316 -6.770493 14 N px
74 -6.482194 3 C py 132 -6.393765 5 C py
257 -6.285455 12 N s 43 5.988524 2 C s
Vector 140 Occ=0.000000D+00 E= 4.802828D-01
MO Center= 3.3D-01, -7.1D-01, -9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.856558 4 C py 132 -16.382226 5 C py
161 14.165839 6 C py 74 -11.571540 3 C py
317 -10.241684 14 N py 45 8.489036 2 C py
288 -7.379129 13 N py 259 -6.321443 12 N py
489 -5.504710 20 O s 131 -5.324156 5 C px
Vector 141 Occ=0.000000D+00 E= 4.884538D-01
MO Center= -3.6D-01, 1.7D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -9.850224 1 C px 45 8.583258 2 C py
317 8.432048 14 N py 259 -8.307564 12 N py
257 -7.801942 12 N s 161 -7.440768 6 C py
373 5.762515 16 O s 102 5.378683 4 C px
74 -5.076558 3 C py 287 -5.024449 13 N px
Vector 142 Occ=0.000000D+00 E= 4.923164D-01
MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.204585 4 C py 288 9.955415 13 N py
74 7.927856 3 C py 44 7.117290 2 C px
132 7.075128 5 C py 431 6.953156 18 O s
317 6.578387 14 N py 257 -6.424579 12 N s
97 -6.327235 4 C s 188 -5.662721 7 C s
Vector 143 Occ=0.000000D+00 E= 4.988241D-01
MO Center= -9.1D-01, 1.0D+00, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.070183 1 C px 188 10.838198 7 C s
160 8.642002 6 C px 402 7.417996 17 O s
287 -6.534618 13 N px 191 6.295370 7 C pz
44 6.215068 2 C px 259 -6.145562 12 N py
102 6.055500 4 C px 10 -5.965133 1 C s
Vector 144 Occ=0.000000D+00 E= 5.024928D-01
MO Center= 4.7D-02, -1.2D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.582772 2 C px 287 -12.238158 13 N px
74 10.822519 3 C py 102 10.254721 4 C px
73 -9.166238 3 C px 15 -8.004501 1 C px
431 -6.711870 18 O s 315 6.584734 14 N s
402 6.474009 17 O s 160 6.004237 6 C px
center of mass
--------------
x = 0.05739882 y = -0.02558730 z = 0.03522874
moments of inertia (a.u.)
------------------
3799.969837549577 -132.321668103024 -668.249870641962
-132.321668103024 3567.445009706861 194.157625443005
-668.249870641962 194.157625443005 6618.515351559500
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.376328 -3.228454 -3.228454 6.080579
1 0 1 0 0.835998 -0.988311 -0.988311 2.812620
1 0 0 1 -0.214912 -1.279144 -1.279144 2.343375
2 2 0 0 -104.214838 -864.131453 -864.131453 1624.048068
2 1 1 0 0.146490 -36.970755 -36.970755 74.088000
2 1 0 1 -5.006915 -174.202072 -174.202072 343.397229
2 0 2 0 -102.532159 -938.878205 -938.878205 1775.224251
2 0 1 1 -0.134336 50.882560 50.882560 -101.899455
2 0 0 2 -75.120193 -136.814357 -136.814357 198.508521
Line search:
step= 1.00 grad=-8.3D-07 hess=-4.2D-07 energy= -960.261443 mode=accept
new step= 1.00 predicted energy= -960.261443
--------
Step 36
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.21027188 1.37020913 -0.04677362
2 C 6.0000 -0.99165035 0.69708479 -0.19001684
3 C 6.0000 -1.13771976 -0.78905864 -0.35226810
4 C 6.0000 0.06199996 -1.46593407 0.19195344
5 C 6.0000 1.23579231 -0.82744461 0.39095945
6 C 6.0000 1.34917532 0.56586331 0.22977327
7 C 6.0000 0.33116522 2.84513669 -0.29213278
8 H 1.0000 1.27878425 3.05925369 -0.77914056
9 H 1.0000 0.32762873 3.40266277 0.64530162
10 H 1.0000 -0.49822587 3.20465286 -0.89253198
11 H 1.0000 2.09709293 -1.38475956 0.72610943
12 N 7.0000 -2.22145303 1.38106915 -0.33702133
13 N 7.0000 -0.03798538 -2.85615507 0.50213519
14 N 7.0000 2.64454835 1.10283590 0.46766831
15 O 8.0000 -3.16522614 0.74554612 -0.83396896
16 O 8.0000 -2.35558802 2.54096755 0.04974571
17 O 8.0000 0.96880081 -3.46667098 0.85127708
18 O 8.0000 -1.14467366 -3.37916970 0.41740005
19 O 8.0000 2.77675959 2.30660760 0.69468355
20 O 8.0000 3.60358449 0.32925007 0.46382400
21 O 8.0000 -1.29020290 -1.15414278 -1.72989900
22 H 1.0000 -2.15912171 -0.81555425 -1.96888787
23 H 1.0000 -2.02606469 -1.12637366 0.18626674
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7730661698
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0805787897 2.8126198041 2.3433752962
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261442646564
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397356 2.589320 -0.088389 -0.000015 0.000031 0.000007
2 C -1.873947 1.317299 -0.359080 -0.000060 -0.000024 0.000003
3 C -2.149979 -1.491105 -0.665690 -0.000047 0.000036 0.000047
4 C 0.117163 -2.770214 0.362739 0.000000 -0.000003 -0.000035
5 C 2.335309 -1.563644 0.738806 0.000033 -0.000028 -0.000009
6 C 2.549572 1.069327 0.434209 0.000023 0.000006 -0.000059
7 C 0.625812 5.376529 -0.552051 -0.000025 -0.000030 -0.000012
8 H 2.416552 5.781151 -1.472362 0.000040 0.000012 -0.000013
9 H 0.619129 6.430100 1.219443 0.000016 0.000039 0.000050
10 H -0.941510 6.055916 -1.686641 -0.000024 0.000014 -0.000027
11 H 3.962931 -2.616816 1.372148 -0.000041 0.000011 0.000016
12 N -4.197938 2.609842 -0.636878 -0.000191 -0.000308 -0.000147
13 N -0.071782 -5.397350 0.948898 0.000260 -0.000073 0.000120
14 N 4.997472 2.084058 0.883765 0.000110 -0.000213 0.000008
15 O -5.981410 1.408878 -1.575973 0.000198 0.000123 0.000068
16 O -4.451416 4.801732 0.094006 -0.000008 0.000159 0.000067
17 O 1.830768 -6.551058 1.608680 -0.000135 0.000108 -0.000093
18 O -2.163120 -6.385705 0.788772 -0.000108 -0.000037 -0.000023
19 O 5.247315 4.358856 1.312762 0.000003 0.000125 0.000006
20 O 6.809787 0.622192 0.876500 -0.000074 0.000047 0.000019
21 O -2.438130 -2.181014 -3.269035 0.000012 -0.000010 -0.000014
22 H -4.080148 -1.541174 -3.720659 0.000003 0.000007 0.000025
23 H -3.828707 -2.128538 0.351993 0.000028 0.000007 -0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1058.86 |
----------------------------------------
| WALL | 0.29 | 1059.87 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 36 -960.26144265 -1.2D-06 0.00024 0.00004 0.00141 0.00508 177903.2
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38500 0.00006
2 Stretch 1 6 1.42146 0.00006
3 Stretch 1 7 1.50008 0.00004
4 Stretch 2 3 1.50209 -0.00002
5 Stretch 2 12 1.41487 -0.00001
6 Stretch 3 4 1.48110 0.00001
7 Stretch 3 21 1.43332 -0.00001
8 Stretch 3 23 1.09223 -0.00003
9 Stretch 4 5 1.35095 -0.00001
10 Stretch 4 13 1.42791 0.00000
11 Stretch 5 6 1.40718 0.00000
12 Stretch 5 11 1.07924 -0.00003
13 Stretch 6 14 1.42230 0.00003
14 Stretch 7 8 1.08674 0.00004
15 Stretch 7 9 1.09070 0.00006
16 Stretch 7 10 1.08518 0.00004
17 Stretch 12 15 1.24159 -0.00024
18 Stretch 12 16 1.23002 0.00017
19 Stretch 13 17 1.22811 -0.00019
20 Stretch 13 18 1.22698 0.00011
21 Stretch 14 19 1.23210 0.00012
22 Stretch 14 20 1.23215 -0.00009
23 Stretch 21 22 0.96269 -0.00001
24 Bend 1 2 3 125.19843 -0.00001
25 Bend 1 2 12 122.01201 0.00002
26 Bend 1 6 5 121.19878 -0.00001
27 Bend 1 6 14 123.27295 0.00004
28 Bend 1 7 8 109.71230 0.00000
29 Bend 1 7 9 111.20781 0.00001
30 Bend 1 7 10 110.77150 0.00000
31 Bend 2 1 6 116.13053 -0.00003
32 Bend 2 1 7 122.06516 0.00002
33 Bend 2 3 4 109.49325 0.00002
34 Bend 2 3 21 111.47979 -0.00001
35 Bend 2 3 23 109.35293 0.00000
36 Bend 2 12 15 117.05484 0.00000
37 Bend 2 12 16 121.19708 -0.00001
38 Bend 3 2 12 112.49142 -0.00001
39 Bend 3 4 5 122.81524 0.00002
40 Bend 3 4 13 117.90749 0.00001
41 Bend 3 21 22 104.18433 -0.00002
42 Bend 4 3 21 108.84053 -0.00001
43 Bend 4 3 23 109.66403 0.00000
44 Bend 4 5 6 121.40611 0.00001
45 Bend 4 5 11 119.67586 -0.00001
46 Bend 4 13 17 119.23228 -0.00002
47 Bend 4 13 18 117.59160 0.00000
48 Bend 5 4 13 119.27417 -0.00003
49 Bend 5 6 14 115.34350 -0.00003
50 Bend 6 1 7 121.57554 0.00001
51 Bend 6 5 11 118.85359 0.00000
52 Bend 6 14 19 119.82846 -0.00001
53 Bend 6 14 20 118.12073 0.00000
54 Bend 8 7 9 106.69505 -0.00001
55 Bend 8 7 10 110.68506 0.00000
56 Bend 9 7 10 107.67995 0.00000
57 Bend 15 12 16 121.71150 0.00001
58 Bend 17 13 18 123.17140 0.00002
59 Bend 19 14 20 122.03587 0.00001
60 Bend 21 3 23 107.98181 0.00000
61 Torsion 1 2 3 4 22.59754 -0.00001
62 Torsion 1 2 3 21 -97.89553 0.00000
63 Torsion 1 2 3 23 142.77465 0.00000
64 Torsion 1 2 12 15 159.80063 -0.00002
65 Torsion 1 2 12 16 -22.36257 -0.00001
66 Torsion 1 6 5 4 4.97475 0.00000
67 Torsion 1 6 5 11 -172.09581 0.00000
68 Torsion 1 6 14 19 13.94864 -0.00001
69 Torsion 1 6 14 20 -167.42841 -0.00002
70 Torsion 2 1 6 5 -2.09446 0.00000
71 Torsion 2 1 6 14 -176.92188 0.00001
72 Torsion 2 1 7 8 -141.81362 0.00000
73 Torsion 2 1 7 9 100.38819 0.00000
74 Torsion 2 1 7 10 -19.32022 0.00000
75 Torsion 2 3 4 5 -19.05290 0.00000
76 Torsion 2 3 4 13 161.59257 0.00000
77 Torsion 2 3 21 22 -69.01326 0.00001
78 Torsion 3 2 1 6 -13.01927 0.00000
79 Torsion 3 2 1 7 161.56398 0.00000
80 Torsion 3 2 12 15 -14.23263 -0.00002
81 Torsion 3 2 12 16 163.60417 0.00000
82 Torsion 3 4 5 6 7.14463 -0.00001
83 Torsion 3 4 5 11 -175.80848 -0.00001
84 Torsion 3 4 13 17 174.13121 -0.00002
85 Torsion 3 4 13 18 -6.63433 0.00001
86 Torsion 4 3 2 12 -163.59479 -0.00001
87 Torsion 4 3 21 22 170.11132 -0.00001
88 Torsion 4 5 6 14 -179.80946 0.00000
89 Torsion 5 4 3 21 103.03464 0.00000
90 Torsion 5 4 3 23 -139.03974 0.00000
91 Torsion 5 4 13 17 -5.24689 -0.00002
92 Torsion 5 4 13 18 173.98757 0.00001
93 Torsion 5 6 1 7 -176.70645 0.00000
94 Torsion 5 6 14 19 -161.15638 -0.00001
95 Torsion 5 6 14 20 17.46656 -0.00001
96 Torsion 6 1 2 12 173.73054 0.00000
97 Torsion 6 1 7 8 32.47722 0.00000
98 Torsion 6 1 7 9 -85.32097 0.00000
99 Torsion 6 1 7 10 154.97062 0.00000
100 Torsion 6 5 4 13 -173.50929 -0.00001
101 Torsion 7 1 2 12 -11.68620 0.00000
102 Torsion 7 1 6 14 8.46613 0.00001
103 Torsion 11 5 4 13 3.53760 -0.00001
104 Torsion 11 5 6 14 3.11997 0.00000
105 Torsion 12 2 3 21 75.91214 0.00000
106 Torsion 12 2 3 23 -43.41768 0.00000
107 Torsion 13 4 3 21 -76.31989 0.00000
108 Torsion 13 4 3 23 41.60574 0.00000
109 Torsion 22 21 3 23 51.12754 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91999E-07
Largest S eigenvalue : 5.88746E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.92D-07 9.26D-07 1.02D-06 1.19D-06 2.95D-06 5.89D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 176321.1
Time prior to 1st pass: 176321.1
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684978
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2614370844 -2.23D+03 1.96D-05 3.97D-05176681.3
d= 0,ls=0.0,diis 2 -960.2614429128 -5.83D-06 2.80D-06 6.20D-07177043.4
d= 0,ls=0.0,diis 3 -960.2614430062 -9.34D-08 1.18D-06 2.89D-07177405.2
Total DFT energy = -960.261443006191
One electron energy = -3859.850211334980
Coulomb energy = 1747.033912660562
Exchange-Corr. energy = -120.217138955489
Nuclear repulsion energy = 1272.771994623716
Numeric. integr. density = 125.999951358130
Total iterative time = 1084.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011731D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454899 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142367D+00
MO Center= -1.8D-01, -2.9D+00, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.383796 13 N s 423 -0.259328 18 O s
394 -0.253372 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141681D+00
MO Center= -2.3D+00, 1.3D+00, -3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.381858 12 N s 365 -0.261423 16 O s
336 -0.251078 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139477D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391068 14 N s 452 -0.263332 19 O s
481 -0.261400 20 O s 456 -0.150970 19 O s
Vector 21 Occ=2.000000D+00 E=-9.628380D-01
MO Center= -1.6D+00, -2.9D-01, -2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.267860 16 O s 336 -0.259312 15 O s
394 0.204763 17 O s 423 -0.192377 18 O s
369 0.191580 16 O s 340 -0.185847 15 O s
510 -0.172437 21 O s
Vector 22 Occ=2.000000D+00 E=-9.606290D-01
MO Center= -8.8D-01, -1.6D+00, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.290326 18 O s 394 -0.289963 17 O s
398 -0.208032 17 O s 427 0.205117 18 O s
336 -0.204229 15 O s 365 0.203494 16 O s
279 -0.168443 13 N px
Vector 23 Occ=2.000000D+00 E=-9.568716D-01
MO Center= 3.0D+00, 1.2D+00, 5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356395 19 O s 481 -0.355047 20 O s
456 0.254428 19 O s 485 -0.249301 20 O s
309 0.192153 14 N py
Vector 24 Occ=2.000000D+00 E=-9.419983D-01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.460970 21 O s 514 0.305684 21 O s
64 0.156495 3 C s 506 -0.156349 21 O s
Vector 25 Occ=2.000000D+00 E=-8.114229D-01
MO Center= 3.2D-01, 2.2D-01, 3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.240126 6 C s 6 -0.215404 1 C s
35 -0.193152 2 C s 122 -0.186358 5 C s
93 -0.177507 4 C s
Vector 26 Occ=2.000000D+00 E=-7.507814D-01
MO Center= -3.2D-01, -3.9D-01, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.264073 4 C s 35 -0.206626 2 C s
6 -0.169205 1 C s 122 0.166344 5 C s
Vector 27 Occ=2.000000D+00 E=-7.379053D-01
MO Center= 4.5D-01, 2.7D-01, 9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250878 6 C s 35 -0.183017 2 C s
93 -0.152165 4 C s 315 -0.150376 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696714D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295197 7 C s 6 0.220781 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325500D-01
MO Center= 4.0D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207349 13 N s 307 -0.171760 14 N s
122 0.168961 5 C s
Vector 30 Occ=2.000000D+00 E=-6.099050D-01
MO Center= -2.6D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.319227 3 C s 122 0.264843 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747461D-01
MO Center= 1.2D-01, 9.1D-01, -8.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279922 7 C s 6 -0.218912 1 C s
278 -0.150795 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991109D-01
MO Center= -3.6D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.222071 12 N s 340 -0.200707 15 O s
336 -0.186957 15 O s 307 -0.186586 14 N s
369 -0.167406 16 O s 365 -0.163661 16 O s
485 0.158664 20 O s 35 -0.157998 2 C s
481 0.155719 20 O s 151 0.154109 6 C s
Vector 33 Occ=2.000000D+00 E=-4.903044D-01
MO Center= 1.8D-01, -1.4D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181082 13 N s 456 -0.168261 19 O s
93 0.163493 4 C s 307 0.162027 14 N s
452 -0.158170 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675053D-01
MO Center= 2.3D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -0.188178 17 O s 427 -0.187617 18 O s
188 -0.180108 7 C s 394 -0.178919 17 O s
423 -0.175967 18 O s 278 0.172932 13 N s
280 -0.168165 13 N py
Vector 35 Occ=2.000000D+00 E=-4.522832D-01
MO Center= -4.1D-01, 1.7D-01, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.164978 7 C s
Vector 36 Occ=2.000000D+00 E=-4.411441D-01
MO Center= 1.2D+00, 3.1D-01, 3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.405567 7 C s 16 0.260282 1 C py
310 0.229351 14 N pz 14 0.169169 1 C s
101 0.163341 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348754D-01
MO Center= -9.2D-01, -8.1D-01, 9.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.226548 13 N pz 252 -0.204131 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.278495D-01
MO Center= 4.4D-01, 7.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.197374 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247730D-01
MO Center= 4.5D-01, -2.5D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.154855 14 N px
Vector 40 Occ=2.000000D+00 E=-4.223565D-01
MO Center= -2.1D-01, 7.0D-02, -1.0D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.267350 7 C s 340 0.171269 15 O s
250 0.168934 12 N px 16 0.152657 1 C py
Vector 41 Occ=2.000000D+00 E=-4.135838D-01
MO Center= 1.7D-02, -5.8D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.172404 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089527D-01
MO Center= -1.3D+00, -5.2D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.178564 3 C s 251 -0.164218 12 N py
369 0.152164 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062171D-01
MO Center= 8.2D-01, -6.5D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.145151 14 N py 427 -0.143668 18 O s
456 -0.137501 19 O s
Vector 44 Occ=2.000000D+00 E=-3.839966D-01
MO Center= 6.6D-01, 5.1D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.142537 1 C s 182 -0.142076 7 C py
124 -0.133974 5 C py
Vector 45 Occ=2.000000D+00 E=-3.750473D-01
MO Center= -4.7D-01, 4.1D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.147893 3 C py
Vector 46 Occ=2.000000D+00 E=-3.322271D-01
MO Center= 3.2D-01, 2.5D+00, -4.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241174 7 C pz 215 0.211585 9 H s
179 0.165397 7 C pz 187 0.158772 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203907D-01
MO Center= -2.0D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.158428 21 O pz 181 -0.151864 7 C px
123 -0.151005 5 C px
Vector 48 Occ=2.000000D+00 E=-3.055313D-01
MO Center= 6.0D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205429 1 C py 188 0.169179 7 C s
182 -0.167863 7 C py
Vector 49 Occ=2.000000D+00 E=-2.937506D-01
MO Center= 1.7D-01, 1.3D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.179486 7 C px 225 0.169921 10 H s
Vector 50 Occ=2.000000D+00 E=-2.668892D-01
MO Center= -5.3D-01, -4.0D-01, -5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.175247 21 O s 511 -0.166070 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490747D-01
MO Center= 3.7D-01, -1.9D-02, -5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.185301 5 C pz 154 0.179683 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206002D-01
MO Center= -4.3D-01, 5.2D-01, 1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.187226 16 O px 370 0.173583 16 O px
453 -0.162271 19 O px 337 0.161410 15 O px
257 -0.159525 12 N s 457 -0.151106 19 O px
Vector 53 Occ=2.000000D+00 E=-2.117161D-01
MO Center= -1.0D+00, -9.7D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.207899 17 O py 400 -0.187533 17 O py
339 0.173741 15 O pz 368 -0.171422 16 O pz
425 -0.166423 18 O py 343 0.161894 15 O pz
372 -0.155854 16 O pz 188 -0.153496 7 C s
429 -0.153016 18 O py
Vector 54 Occ=2.000000D+00 E=-2.099856D-01
MO Center= -9.8D-01, -5.3D-02, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.219050 12 N s 188 0.193242 7 C s
368 -0.179774 16 O pz 372 -0.167911 16 O pz
44 0.165392 2 C px 339 0.164385 15 O pz
45 -0.156789 2 C py 343 0.152619 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078164D-01
MO Center= -4.0D-01, -2.2D+00, 3.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.261199 17 O pz 401 -0.237676 17 O pz
426 0.233721 18 O pz 430 0.212336 18 O pz
44 0.190569 2 C px 393 -0.175929 17 O pz
257 0.169335 12 N s 422 0.156695 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.070525D-01
MO Center= 2.1D+00, 6.0D-01, 4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.261234 20 O pz 315 -0.258575 14 N s
488 -0.239242 20 O pz 455 0.201565 19 O pz
188 0.192279 7 C s 459 0.187530 19 O pz
480 -0.175999 20 O pz 160 0.168312 6 C px
Vector 57 Occ=2.000000D+00 E=-2.031486D-01
MO Center= 1.5D+00, 9.3D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.207088 19 O pz 459 0.189633 19 O pz
482 0.172156 20 O px 484 -0.162346 20 O pz
188 0.160587 7 C s 483 0.156681 20 O py
486 0.154862 20 O px 487 0.151027 20 O py
Vector 58 Occ=2.000000D+00 E=-1.927702D-01
MO Center= -9.7D-01, -9.7D-01, -2.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.189195 18 O py 366 -0.187998 16 O px
429 0.178925 18 O py 370 -0.177771 16 O px
Vector 59 Occ=2.000000D+00 E=-1.903433D-01
MO Center= -1.5D+00, 7.0D-01, -3.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.231055 16 O px 370 0.225525 16 O px
338 0.224722 15 O py 342 0.204611 15 O py
512 0.160442 21 O py 362 0.156624 16 O px
334 0.154124 15 O py 516 0.150567 21 O py
Vector 60 Occ=2.000000D+00 E=-1.831638D-01
MO Center= 2.8D-02, -1.3D+00, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.194762 13 N px 400 -0.182994 17 O py
396 -0.182881 17 O py 429 0.178473 18 O py
425 0.175349 18 O py 132 0.164875 5 C py
431 0.161015 18 O s 395 -0.159619 17 O px
402 -0.152472 17 O s
Vector 61 Occ=2.000000D+00 E=-1.820436D-01
MO Center= 1.9D+00, 6.2D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.260030 19 O px 457 -0.252959 19 O px
483 0.232476 20 O py 487 0.206645 20 O py
449 -0.176275 19 O px 460 0.165004 19 O s
479 0.159581 20 O py 317 -0.158149 14 N py
Vector 62 Occ=2.000000D+00 E=-1.746182D-01
MO Center= -3.6D-01, -1.4D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 0.182573 21 O py 512 0.179737 21 O py
38 0.175850 2 C pz 9 0.169720 1 C pz
96 -0.157783 4 C pz 188 0.152998 7 C s
Vector 63 Occ=2.000000D+00 E=-1.097301D-01
MO Center= 1.8D-01, 7.1D-02, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219216 6 C pz 158 0.213573 6 C pz
38 -0.194813 2 C pz 42 -0.187581 2 C pz
96 -0.169509 4 C pz 100 -0.164151 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.800695D-02
MO Center= -7.6D-01, 6.2D-02, 3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.219371 12 N pz 13 0.218425 1 C pz
252 -0.194724 12 N pz 9 0.191574 1 C pz
129 -0.170771 5 C pz 285 0.168693 13 N pz
372 0.166573 16 O pz 343 0.160782 15 O pz
227 -0.160448 10 H s 17 0.152227 1 C pz
Vector 65 Occ=0.000000D+00 E= 3.128017D-02
MO Center= 1.3D+00, -9.1D-02, 4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.871826 7 C s 16 0.548450 1 C py
101 0.341818 4 C s 74 0.331623 3 C py
14 0.296878 1 C s 314 -0.281254 14 N pz
547 0.274193 23 H s 310 -0.246209 14 N pz
43 -0.231598 2 C s 207 -0.230406 8 H s
Vector 66 Occ=0.000000D+00 E= 8.353691D-02
MO Center= -8.1D-02, -6.4D-02, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.698497 3 C pz 227 0.684865 10 H s
537 0.673562 22 H s 104 -0.565000 4 C pz
44 0.562819 2 C px 257 0.393301 12 N s
189 0.382800 7 C px 547 -0.361444 23 H s
188 -0.310166 7 C s 289 0.284571 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.794175D-02
MO Center= 1.1D-01, 3.1D+00, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.788215 7 C s 101 3.766733 4 C s
14 3.557922 1 C s 16 3.470574 1 C py
45 3.254818 2 C py 43 -3.013214 2 C s
74 2.811532 3 C py 44 2.590876 2 C px
227 1.917830 10 H s 217 1.850618 9 H s
Vector 68 Occ=0.000000D+00 E= 1.120130D-01
MO Center= -1.5D+00, 1.3D-01, -2.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.983001 7 C s 101 -5.877047 4 C s
14 -5.749718 1 C s 72 -4.829938 3 C s
16 -4.180907 1 C py 547 4.016062 23 H s
73 3.645939 3 C px 102 2.880483 4 C px
190 -2.640466 7 C py 45 -2.596308 2 C py
Vector 69 Occ=0.000000D+00 E= 1.192323D-01
MO Center= -1.8D-01, 1.2D+00, 2.0D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.472834 7 C s 217 -3.691973 9 H s
227 3.083627 10 H s 237 -2.688304 11 H s
191 2.358968 7 C pz 101 -2.123995 4 C s
75 1.866876 3 C pz 131 1.805738 5 C px
537 1.793105 22 H s 14 -1.750190 1 C s
Vector 70 Occ=0.000000D+00 E= 1.246691D-01
MO Center= 1.7D+00, 2.7D-01, 4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.650305 11 H s 188 4.405205 7 C s
131 -3.934489 5 C px 132 3.044581 5 C py
217 -3.044170 9 H s 207 2.951567 8 H s
103 -2.408340 4 C py 286 -2.351594 13 N s
547 -2.086123 23 H s 45 -1.905588 2 C py
Vector 71 Occ=0.000000D+00 E= 1.374230D-01
MO Center= -1.6D+00, 3.4D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -4.182058 23 H s 227 -3.795201 10 H s
75 3.685507 3 C pz 188 3.068064 7 C s
16 -2.786310 1 C py 74 -2.492935 3 C py
537 2.409099 22 H s 217 2.298294 9 H s
104 -2.096223 4 C pz 46 -1.711475 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407424D-01
MO Center= 5.0D-01, 1.7D+00, -8.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -4.958343 8 H s 227 4.762446 10 H s
237 4.065910 11 H s 547 -3.707500 23 H s
189 3.140995 7 C px 188 -2.920277 7 C s
131 -2.828941 5 C px 73 -2.817648 3 C px
132 2.232994 5 C py 16 2.182361 1 C py
Vector 73 Occ=0.000000D+00 E= 1.456848D-01
MO Center= -4.3D-01, 7.3D-01, -8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.669337 9 H s 227 3.248795 10 H s
191 2.504976 7 C pz 188 1.993038 7 C s
17 -1.832433 1 C pz 75 -1.795775 3 C pz
207 1.590383 8 H s 46 1.526517 2 C pz
44 -1.468050 2 C px 45 -1.395614 2 C py
Vector 74 Occ=0.000000D+00 E= 1.518457D-01
MO Center= 1.9D-01, 1.3D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.317830 7 C s 257 7.334244 12 N s
44 6.838238 2 C px 16 6.225199 1 C py
315 5.738968 14 N s 43 -5.501715 2 C s
14 4.766819 1 C s 190 4.314033 7 C py
101 4.233052 4 C s 45 3.514640 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668148D-01
MO Center= 2.6D-01, -1.7D+00, 6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.277848 13 N s 103 9.200489 4 C py
45 3.938998 2 C py 161 3.697525 6 C py
237 2.771778 11 H s 72 -2.195244 3 C s
97 -2.125909 4 C s 132 -2.097572 5 C py
131 -2.073845 5 C px 489 -2.028303 20 O s
Vector 76 Occ=0.000000D+00 E= 1.780261D-01
MO Center= 1.0D+00, 1.4D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.516375 7 C s 16 9.877047 1 C py
101 8.958116 4 C s 14 8.597271 1 C s
44 5.610255 2 C px 72 5.575646 3 C s
190 5.451647 7 C py 315 -5.117644 14 N s
74 4.603873 3 C py 45 4.452917 2 C py
Vector 77 Occ=0.000000D+00 E= 1.820188D-01
MO Center= -3.3D-01, 2.9D-01, -1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.247951 7 C s 160 11.063541 6 C px
16 -10.946627 1 C py 257 9.873158 12 N s
14 -9.038187 1 C s 45 -8.890142 2 C py
101 -8.500915 4 C s 44 8.360318 2 C px
15 -7.914518 1 C px 102 6.642080 4 C px
Vector 78 Occ=0.000000D+00 E= 1.860416D-01
MO Center= 1.2D-02, 9.0D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.171842 7 C s 16 -7.630280 1 C py
44 -7.043728 2 C px 101 -6.708020 4 C s
14 -6.612106 1 C s 45 -4.172151 2 C py
17 3.993966 1 C pz 190 -3.949295 7 C py
160 -3.878654 6 C px 315 3.659414 14 N s
Vector 79 Occ=0.000000D+00 E= 1.945773D-01
MO Center= 3.2D-01, 3.5D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.837141 7 C s 14 -11.616997 1 C s
101 -10.678025 4 C s 16 -9.604640 1 C py
190 -7.377595 7 C py 286 6.878656 13 N s
45 -6.788769 2 C py 72 -6.460919 3 C s
46 -6.418496 2 C pz 17 6.308399 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.974392D-01
MO Center= 6.1D-02, 9.1D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.596835 4 C py 16 3.366547 1 C py
191 -2.958014 7 C pz 547 2.760821 23 H s
237 2.751587 11 H s 460 2.661120 19 O s
315 -2.516813 14 N s 373 2.422282 16 O s
207 -2.148156 8 H s 227 -2.017851 10 H s
Vector 81 Occ=0.000000D+00 E= 2.095546D-01
MO Center= -8.2D-01, 9.0D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.803277 3 C px 14 -5.142115 1 C s
72 -5.073313 3 C s 101 -4.945473 4 C s
547 4.758276 23 H s 207 4.689583 8 H s
46 3.969731 2 C pz 188 3.631116 7 C s
130 -3.551676 5 C s 189 -3.403022 7 C px
Vector 82 Occ=0.000000D+00 E= 2.158770D-01
MO Center= -1.1D+00, 2.3D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.141981 23 H s 73 6.948904 3 C px
189 4.354938 7 C px 207 -4.113419 8 H s
286 -3.990058 13 N s 15 -3.766268 1 C px
257 -3.630520 12 N s 74 2.682736 3 C py
160 2.619815 6 C px 103 -2.537717 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174392D-01
MO Center= -7.6D-02, 9.9D-01, 8.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.972235 7 C s 74 10.572374 3 C py
101 9.808476 4 C s 16 9.454660 1 C py
14 8.746136 1 C s 44 6.992416 2 C px
43 -5.907891 2 C s 72 5.555607 3 C s
217 5.060166 9 H s 286 -4.417288 13 N s
Vector 84 Occ=0.000000D+00 E= 2.205717D-01
MO Center= -3.6D-01, 6.8D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.197802 7 C s 14 -9.162303 1 C s
101 -8.957754 4 C s 102 8.439789 4 C px
160 7.732010 6 C px 16 -7.285815 1 C py
72 -7.275805 3 C s 257 7.093340 12 N s
45 -6.993623 2 C py 315 -6.424596 14 N s
Vector 85 Occ=0.000000D+00 E= 2.231073D-01
MO Center= 4.1D-01, 7.3D-01, -7.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.752154 12 N s 44 -9.182268 2 C px
315 6.976945 14 N s 188 6.216493 7 C s
344 5.766761 15 O s 160 -5.117588 6 C px
489 -4.725000 20 O s 227 -4.567965 10 H s
15 3.859156 1 C px 102 -3.798763 4 C px
Vector 86 Occ=0.000000D+00 E= 2.298356D-01
MO Center= 1.4D+00, -7.5D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.382757 11 H s 131 -7.375552 5 C px
103 -5.243585 4 C py 132 5.233664 5 C py
133 -5.045982 5 C pz 73 -4.934535 3 C px
286 -3.721675 13 N s 162 3.085514 6 C pz
130 -2.683828 5 C s 45 -2.501002 2 C py
Vector 87 Occ=0.000000D+00 E= 2.359749D-01
MO Center= 4.5D-01, 1.1D+00, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.782513 7 C s 16 -12.972825 1 C py
14 -12.587655 1 C s 101 -12.428435 4 C s
74 -9.443845 3 C py 72 -8.333581 3 C s
190 -8.195727 7 C py 227 7.896081 10 H s
191 7.224451 7 C pz 15 -7.033866 1 C px
Vector 88 Occ=0.000000D+00 E= 2.400442D-01
MO Center= 6.5D-01, 1.9D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.248461 7 C s 237 -5.559520 11 H s
14 5.118112 1 C s 131 5.074675 5 C px
286 4.745522 13 N s 489 -4.229170 20 O s
45 4.227747 2 C py 373 4.080065 16 O s
315 3.590905 14 N s 101 3.425377 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443524D-01
MO Center= -5.1D-01, -7.8D-01, 2.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.191724 7 C s 257 -7.773970 12 N s
344 7.276836 15 O s 45 -5.237963 2 C py
44 -4.917829 2 C px 431 4.626831 18 O s
101 -4.453013 4 C s 14 -4.377415 1 C s
16 -4.134741 1 C py 258 4.127071 12 N px
Vector 90 Occ=0.000000D+00 E= 2.475530D-01
MO Center= -5.3D-01, -3.7D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.923086 7 C s 75 12.186093 3 C pz
16 -11.249907 1 C py 74 -8.565919 3 C py
101 -7.342289 4 C s 286 -7.092971 13 N s
46 -6.202792 2 C pz 14 -5.720919 1 C s
103 -5.579701 4 C py 547 -5.571463 23 H s
Vector 91 Occ=0.000000D+00 E= 2.509204D-01
MO Center= 3.2D-01, -1.5D-01, -2.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.704912 7 C s 45 16.958799 2 C py
286 13.917015 13 N s 103 11.753084 4 C py
101 10.541838 4 C s 315 -10.479963 14 N s
14 10.445661 1 C s 257 -8.770740 12 N s
190 8.206781 7 C py 161 6.133825 6 C py
Vector 92 Occ=0.000000D+00 E= 2.576608D-01
MO Center= 1.8D-01, 9.8D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 7.877510 8 H s 16 -7.739394 1 C py
188 7.120120 7 C s 189 -6.516865 7 C px
257 -6.152049 12 N s 132 -5.668124 5 C py
46 -5.515614 2 C pz 286 4.781728 13 N s
44 -4.582623 2 C px 101 -4.288773 4 C s
Vector 93 Occ=0.000000D+00 E= 2.615549D-01
MO Center= 2.0D-01, 1.1D+00, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.206920 7 C s 16 14.985932 1 C py
74 8.044869 3 C py 101 7.632416 4 C s
14 7.072769 1 C s 227 6.796869 10 H s
43 -6.541145 2 C s 315 6.332359 14 N s
161 -6.215706 6 C py 132 5.673543 5 C py
Vector 94 Occ=0.000000D+00 E= 2.685994D-01
MO Center= 7.3D-02, 2.8D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.559366 1 C py 373 -7.126294 16 O s
259 6.366759 12 N py 74 6.311839 3 C py
315 -6.208458 14 N s 286 -5.288095 13 N s
103 -5.084387 4 C py 257 4.400763 12 N s
344 4.306718 15 O s 132 4.201319 5 C py
Vector 95 Occ=0.000000D+00 E= 2.739301D-01
MO Center= 3.7D-01, 8.9D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.871991 7 C s 315 -9.540242 14 N s
74 -7.425689 3 C py 160 6.152826 6 C px
16 -5.990088 1 C py 73 5.264829 3 C px
15 -4.984578 1 C px 43 4.957551 2 C s
287 4.587569 13 N px 101 -4.541825 4 C s
Vector 96 Occ=0.000000D+00 E= 2.793496D-01
MO Center= 2.8D-01, 8.2D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.189833 7 C s 315 10.656731 14 N s
16 10.506114 1 C py 45 10.025032 2 C py
14 8.310786 1 C s 44 7.824747 2 C px
43 -7.393332 2 C s 101 7.320455 4 C s
190 6.497981 7 C py 460 -6.257705 19 O s
Vector 97 Occ=0.000000D+00 E= 2.800451D-01
MO Center= 4.8D-01, -8.4D-02, 4.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -12.716621 14 N s 188 11.921359 7 C s
257 -11.643460 12 N s 160 11.367055 6 C px
287 -8.866153 13 N px 489 8.352930 20 O s
402 8.278804 17 O s 131 -7.996742 5 C px
102 6.342342 4 C px 15 -5.761684 1 C px
Vector 98 Occ=0.000000D+00 E= 2.873737D-01
MO Center= 4.2D-01, 6.2D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -10.771545 6 C py 16 9.195697 1 C py
315 7.497238 14 N s 317 7.462166 14 N py
460 -7.398094 19 O s 132 5.675299 5 C py
74 5.580530 3 C py 43 -5.272503 2 C s
45 -4.860615 2 C py 257 4.761969 12 N s
Vector 99 Occ=0.000000D+00 E= 2.931679D-01
MO Center= -1.7D-01, 3.7D-01, 3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.015775 7 C s 257 -9.862659 12 N s
15 -8.378496 1 C px 102 7.506917 4 C px
344 6.333294 15 O s 160 6.223309 6 C px
14 -5.853811 1 C s 131 -5.396033 5 C px
16 -4.947167 1 C py 161 -4.822295 6 C py
Vector 100 Occ=0.000000D+00 E= 2.991288D-01
MO Center= 1.7D-01, 4.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.710930 7 C s 16 -10.659050 1 C py
315 -8.903626 14 N s 17 -8.795218 1 C pz
14 -7.616826 1 C s 101 -6.955372 4 C s
162 6.733655 6 C pz 45 -5.886291 2 C py
191 5.567618 7 C pz 44 -5.454108 2 C px
Vector 101 Occ=0.000000D+00 E= 3.005182D-01
MO Center= 1.7D-01, 7.6D-01, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.176119 7 C s 16 -17.877863 1 C py
257 -11.881242 12 N s 74 -11.613933 3 C py
315 -10.133497 14 N s 43 9.868762 2 C s
44 -9.868234 2 C px 101 -9.167393 4 C s
161 9.122773 6 C py 14 -7.673131 1 C s
Vector 102 Occ=0.000000D+00 E= 3.025079D-01
MO Center= -2.4D-02, -3.2D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.416724 7 C s 286 17.914587 13 N s
103 13.716639 4 C py 17 10.353163 1 C pz
14 -9.256070 1 C s 46 -8.538836 2 C pz
44 -8.037878 2 C px 132 -7.330715 5 C py
257 -7.196219 12 N s 431 -6.936329 18 O s
Vector 103 Occ=0.000000D+00 E= 3.104336D-01
MO Center= 3.6D-01, 1.9D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.522769 7 C s 14 -20.176750 1 C s
16 -18.213976 1 C py 101 -18.044668 4 C s
44 -14.323124 2 C px 72 -13.215576 3 C s
45 -12.378588 2 C py 190 -11.120650 7 C py
315 9.711028 14 N s 286 8.869820 13 N s
Vector 104 Occ=0.000000D+00 E= 3.166147D-01
MO Center= 2.6D-01, -8.9D-02, 5.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.805841 7 C s 286 -14.530367 13 N s
74 11.905768 3 C py 402 10.189684 17 O s
15 9.921898 1 C px 14 9.797805 1 C s
103 -9.367098 4 C py 287 -9.026594 13 N px
101 8.725813 4 C s 160 -8.669936 6 C px
Vector 105 Occ=0.000000D+00 E= 3.173513D-01
MO Center= -2.7D-02, 4.6D-01, -2.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -21.008233 6 C px 315 20.750479 14 N s
44 -20.229655 2 C px 257 -20.099358 12 N s
161 -10.103485 6 C py 131 8.547011 5 C px
373 8.201883 16 O s 460 -7.604282 19 O s
45 7.498402 2 C py 74 -7.390928 3 C py
Vector 106 Occ=0.000000D+00 E= 3.249809D-01
MO Center= -6.7D-01, -1.2D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.990025 2 C px 257 5.865265 12 N s
103 -5.579801 4 C py 132 4.933999 5 C py
162 -4.779136 6 C pz 317 4.363995 14 N py
15 -4.282908 1 C px 161 -3.931312 6 C py
373 -3.914375 16 O s 17 3.828748 1 C pz
Vector 107 Occ=0.000000D+00 E= 3.265517D-01
MO Center= 1.4D-01, 9.2D-02, 8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.350849 7 C s 45 -18.626124 2 C py
103 -18.022165 4 C py 286 -13.678039 13 N s
101 -12.361191 4 C s 161 -11.902912 6 C py
257 10.900467 12 N s 17 10.792696 1 C pz
14 -10.699281 1 C s 16 -9.712699 1 C py
Vector 108 Occ=0.000000D+00 E= 3.319698D-01
MO Center= -1.8D-01, -2.2D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.259685 12 N s 188 -12.084197 7 C s
44 -8.448090 2 C px 160 -8.067744 6 C px
45 7.458277 2 C py 16 6.646056 1 C py
15 5.922639 1 C px 315 5.912749 14 N s
287 5.692363 13 N px 132 5.349232 5 C py
Vector 109 Occ=0.000000D+00 E= 3.404825D-01
MO Center= -7.2D-02, -8.3D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.273554 7 C s 16 15.285453 1 C py
101 12.769609 4 C s 14 11.043264 1 C s
103 10.964849 4 C py 257 -9.896088 12 N s
45 9.224434 2 C py 72 8.816149 3 C s
315 -8.653841 14 N s 286 8.573223 13 N s
Vector 110 Occ=0.000000D+00 E= 3.419359D-01
MO Center= 2.2D-02, -1.9D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -7.631641 12 N s 315 -5.058885 14 N s
44 -4.007607 2 C px 45 3.728316 2 C py
102 -3.606087 4 C px 287 3.302689 13 N px
46 -3.094140 2 C pz 286 2.618589 13 N s
188 -2.609087 7 C s 17 2.389992 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.468882D-01
MO Center= 2.2D-02, 1.5D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.442249 7 C s 16 14.221791 1 C py
44 12.002415 2 C px 286 11.912985 13 N s
257 11.076775 12 N s 101 8.029522 4 C s
43 -8.020353 2 C s 14 6.968637 1 C s
103 6.473602 4 C py 344 -6.346853 15 O s
Vector 112 Occ=0.000000D+00 E= 3.519303D-01
MO Center= 4.9D-04, -1.9D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.149315 7 C s 15 -11.939531 1 C px
44 11.063849 2 C px 45 -10.926512 2 C py
160 10.450953 6 C px 257 6.478312 12 N s
103 -5.676819 4 C py 227 5.272434 10 H s
190 -5.056316 7 C py 14 -4.995117 1 C s
Vector 113 Occ=0.000000D+00 E= 3.586598D-01
MO Center= 1.9D-01, 5.0D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.004371 7 C s 45 9.214862 2 C py
101 8.473601 4 C s 16 8.328701 1 C py
286 7.756474 13 N s 14 7.677622 1 C s
103 6.830607 4 C py 44 5.957455 2 C px
190 5.088922 7 C py 72 4.772611 3 C s
Vector 114 Occ=0.000000D+00 E= 3.670908D-01
MO Center= -3.3D-02, 6.3D-02, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.230551 3 C px 162 -5.190391 6 C pz
286 4.737124 13 N s 287 -4.049849 13 N px
74 3.925391 3 C py 16 -3.879379 1 C py
17 3.799506 1 C pz 102 3.603353 4 C px
132 -3.550909 5 C py 431 -3.492420 18 O s
Vector 115 Occ=0.000000D+00 E= 3.677158D-01
MO Center= 2.6D-01, 7.6D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.264310 7 C s 16 -14.780312 1 C py
101 -10.305443 4 C s 14 -9.014416 1 C s
15 -8.882136 1 C px 74 -7.605372 3 C py
72 -7.131869 3 C s 43 6.782425 2 C s
160 5.364183 6 C px 102 5.281608 4 C px
Vector 116 Occ=0.000000D+00 E= 3.755847D-01
MO Center= -5.0D-01, -3.3D-01, 5.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.061834 7 C s 101 11.665974 4 C s
16 10.959323 1 C py 14 10.064823 1 C s
257 -9.653575 12 N s 286 -8.774365 13 N s
72 8.692579 3 C s 45 6.381717 2 C py
15 6.372768 1 C px 44 -5.807075 2 C px
Vector 117 Occ=0.000000D+00 E= 3.778459D-01
MO Center= 4.9D-02, -7.9D-02, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.742036 14 N s 75 -4.171703 3 C pz
17 4.019098 1 C pz 104 3.811464 4 C pz
162 -3.759569 6 C pz 460 -3.563570 19 O s
74 3.493766 3 C py 161 -3.356550 6 C py
16 3.353573 1 C py 73 -3.034725 3 C px
Vector 118 Occ=0.000000D+00 E= 3.797667D-01
MO Center= 5.8D-01, -2.9D-02, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.124909 7 C s 16 -18.612559 1 C py
14 -18.207573 1 C s 101 -17.927370 4 C s
72 -11.534684 3 C s 45 -11.305631 2 C py
190 -9.662462 7 C py 74 -8.327767 3 C py
44 -8.014758 2 C px 315 6.898286 14 N s
Vector 119 Occ=0.000000D+00 E= 3.856487D-01
MO Center= -2.0D-01, 1.4D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.795998 7 C s 16 -9.181333 1 C py
74 -9.079546 3 C py 315 -7.904772 14 N s
132 7.549273 5 C py 46 -7.022306 2 C pz
101 -6.964647 4 C s 287 6.288384 13 N px
75 6.101832 3 C pz 103 -5.174333 4 C py
Vector 120 Occ=0.000000D+00 E= 3.956058D-01
MO Center= -1.7D-01, -1.5D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.919053 4 C py 132 10.990899 5 C py
188 -10.962565 7 C s 161 -10.003428 6 C py
160 -8.880503 6 C px 16 8.424717 1 C py
74 8.358567 3 C py 257 -8.271828 12 N s
14 7.757857 1 C s 15 6.835632 1 C px
Vector 121 Occ=0.000000D+00 E= 4.011018D-01
MO Center= -2.9D-01, -4.7D-01, -9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -13.232850 1 C px 188 12.608870 7 C s
16 -10.726860 1 C py 160 9.345845 6 C px
72 -7.562419 3 C s 101 -6.852553 4 C s
102 6.378079 4 C px 14 -6.070094 1 C s
44 5.954998 2 C px 257 -5.568689 12 N s
Vector 122 Occ=0.000000D+00 E= 4.096788D-01
MO Center= 6.3D-01, 2.3D-01, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.124357 14 N s 45 -8.300486 2 C py
259 8.119913 12 N py 161 -7.451552 6 C py
160 -6.666880 6 C px 373 -5.783411 16 O s
131 5.632368 5 C px 74 5.447987 3 C py
16 4.663504 1 C py 75 -4.587521 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.131576D-01
MO Center= -5.8D-01, -2.8D-02, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.969383 7 C s 72 6.794208 3 C s
101 6.783416 4 C s 46 -6.677347 2 C pz
14 6.667433 1 C s 75 6.158587 3 C pz
287 5.760821 13 N px 102 -5.584031 4 C px
16 5.548968 1 C py 286 -4.472081 13 N s
Vector 124 Occ=0.000000D+00 E= 4.147313D-01
MO Center= 5.7D-01, -5.0D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.119196 7 C s 45 14.996222 2 C py
103 11.519982 4 C py 14 11.096197 1 C s
132 -10.930976 5 C py 161 8.923874 6 C py
101 8.652699 4 C s 317 -8.187039 14 N py
259 -7.324567 12 N py 74 -5.739597 3 C py
Vector 125 Occ=0.000000D+00 E= 4.181098D-01
MO Center= 1.9D-01, 2.7D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.900685 7 C s 15 -12.720346 1 C px
257 -11.095964 12 N s 160 7.706805 6 C px
16 -7.378068 1 C py 43 6.586962 2 C s
316 -4.974733 14 N px 258 -4.855891 12 N px
131 -4.776922 5 C px 73 -4.158940 3 C px
Vector 126 Occ=0.000000D+00 E= 4.227611D-01
MO Center= 1.3D-01, 3.1D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -11.611200 1 C py 287 -10.134227 13 N px
188 8.783101 7 C s 102 8.699023 4 C px
131 -7.319890 5 C px 431 -6.799297 18 O s
14 -6.720114 1 C s 402 5.682152 17 O s
72 -5.336327 3 C s 74 -4.974892 3 C py
Vector 127 Occ=0.000000D+00 E= 4.278129D-01
MO Center= -5.7D-01, 4.0D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.208927 7 C s 257 8.398716 12 N s
72 -8.275168 3 C s 101 -7.868515 4 C s
286 7.528001 13 N s 259 -7.063828 12 N py
14 -6.751975 1 C s 160 -6.029121 6 C px
104 5.878027 4 C pz 74 -5.806552 3 C py
Vector 128 Occ=0.000000D+00 E= 4.318661D-01
MO Center= -5.5D-01, -3.0D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.877000 13 N px 188 -7.777852 7 C s
45 5.855168 2 C py 431 5.593008 18 O s
73 5.583472 3 C px 102 -4.966696 4 C px
315 4.883199 14 N s 15 -4.359360 1 C px
74 -4.261681 3 C py 402 -4.044700 17 O s
Vector 129 Occ=0.000000D+00 E= 4.336528D-01
MO Center= -2.5D-01, -1.2D+00, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.666945 4 C pz 188 -6.591034 7 C s
289 -5.826535 13 N pz 132 -4.866403 5 C py
15 4.722228 1 C px 46 -4.545449 2 C pz
16 -3.907427 1 C py 103 3.863699 4 C py
44 -3.575392 2 C px 288 -3.426195 13 N py
Vector 130 Occ=0.000000D+00 E= 4.404721D-01
MO Center= 5.1D-01, 1.9D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.008100 7 C s 16 -24.731800 1 C py
101 -15.222001 4 C s 43 12.089686 2 C s
14 -11.334958 1 C s 74 -10.572125 3 C py
162 -8.360705 6 C pz 17 7.610608 1 C pz
44 -7.537654 2 C px 131 6.857981 5 C px
Vector 131 Occ=0.000000D+00 E= 4.472816D-01
MO Center= 5.5D-01, -3.5D-02, -5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.326350 2 C px 131 -12.266031 5 C px
160 12.248454 6 C px 287 -9.504539 13 N px
73 -8.885893 3 C px 102 8.878319 4 C px
188 -7.218947 7 C s 74 7.148248 3 C py
257 6.130937 12 N s 15 -5.600391 1 C px
Vector 132 Occ=0.000000D+00 E= 4.480343D-01
MO Center= 1.6D-01, 5.6D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.364688 1 C py 161 -9.010658 6 C py
101 8.123035 4 C s 17 -7.230199 1 C pz
43 -5.333640 2 C s 216 -5.316055 9 H s
132 5.066721 5 C py 131 -5.048157 5 C px
217 -4.941620 9 H s 188 -4.925090 7 C s
Vector 133 Occ=0.000000D+00 E= 4.520188D-01
MO Center= -5.2D-01, 1.0D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.475621 7 C s 16 -16.704037 1 C py
101 -10.658243 4 C s 74 -9.438346 3 C py
14 -8.032548 1 C s 72 -8.024585 3 C s
286 7.194848 13 N s 104 5.527760 4 C pz
43 5.163339 2 C s 160 -5.123630 6 C px
Vector 134 Occ=0.000000D+00 E= 4.522398D-01
MO Center= -3.4D-01, 1.3D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.053750 7 C s 317 8.864987 14 N py
15 -8.534194 1 C px 44 8.047245 2 C px
259 -7.869715 12 N py 132 7.689086 5 C py
344 -7.577594 15 O s 161 -7.410631 6 C py
14 7.397455 1 C s 373 6.882893 16 O s
Vector 135 Occ=0.000000D+00 E= 4.561568D-01
MO Center= 7.9D-01, 3.2D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.272154 7 C s 45 -12.892922 2 C py
14 -12.386263 1 C s 160 10.965877 6 C px
101 -10.719034 4 C s 15 -10.562870 1 C px
16 -10.491089 1 C py 316 -8.820094 14 N px
17 7.810283 1 C pz 43 6.898622 2 C s
Vector 136 Occ=0.000000D+00 E= 4.586215D-01
MO Center= -2.9D-01, -6.7D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -8.989642 2 C px 15 5.896210 1 C px
160 -5.836578 6 C px 45 5.146397 2 C py
162 -4.546525 6 C pz 46 -4.526179 2 C pz
73 4.503429 3 C px 188 4.380638 7 C s
72 -4.267847 3 C s 16 -4.229197 1 C py
Vector 137 Occ=0.000000D+00 E= 4.704873D-01
MO Center= -4.9D-01, 8.5D-01, -8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -15.768089 2 C py 46 11.862688 2 C pz
103 -11.585336 4 C py 74 10.624473 3 C py
17 -9.990160 1 C pz 161 -9.414338 6 C py
132 8.358532 5 C py 257 8.156125 12 N s
191 8.006885 7 C pz 16 7.456250 1 C py
Vector 138 Occ=0.000000D+00 E= 4.712968D-01
MO Center= 3.0D-01, 1.6D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.610583 7 C s 16 14.679579 1 C py
101 10.408255 4 C s 14 7.965202 1 C s
45 6.019689 2 C py 43 -5.493350 2 C s
72 5.490349 3 C s 75 -5.456939 3 C pz
316 -5.219903 14 N px 74 4.935119 3 C py
Vector 139 Occ=0.000000D+00 E= 4.766168D-01
MO Center= 2.0D-02, -4.4D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.142368 7 C s 16 11.122924 1 C py
14 7.987262 1 C s 101 7.461274 4 C s
44 7.131882 2 C px 316 6.748321 14 N px
74 6.468534 3 C py 132 6.362229 5 C py
257 6.270132 12 N s 43 -5.982981 2 C s
Vector 140 Occ=0.000000D+00 E= 4.802925D-01
MO Center= 3.3D-01, -7.1D-01, -9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.847549 4 C py 132 -16.378338 5 C py
161 14.148914 6 C py 74 -11.586994 3 C py
317 -10.198472 14 N py 45 8.474742 2 C py
288 -7.382013 13 N py 259 -6.318402 12 N py
489 -5.477003 20 O s 131 -5.320969 5 C px
Vector 141 Occ=0.000000D+00 E= 4.884422D-01
MO Center= -3.6D-01, 1.6D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -9.825007 1 C px 45 8.599067 2 C py
317 8.424014 14 N py 259 -8.300189 12 N py
257 -7.786384 12 N s 161 -7.436722 6 C py
373 5.740023 16 O s 102 5.370022 4 C px
74 -5.127009 3 C py 287 -5.020230 13 N px
Vector 142 Occ=0.000000D+00 E= 4.922964D-01
MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.171592 4 C py 288 9.942049 13 N py
74 7.903007 3 C py 44 7.123660 2 C px
132 7.081159 5 C py 431 6.936673 18 O s
317 6.610369 14 N py 257 -6.479238 12 N s
97 -6.320404 4 C s 188 -5.724083 7 C s
Vector 143 Occ=0.000000D+00 E= 4.988317D-01
MO Center= -9.1D-01, 1.0D+00, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.048773 1 C px 188 10.833805 7 C s
160 8.629220 6 C px 402 7.437646 17 O s
287 -6.571198 13 N px 191 6.300978 7 C pz
44 6.204357 2 C px 259 -6.152380 12 N py
102 6.076098 4 C px 10 -5.965823 1 C s
Vector 144 Occ=0.000000D+00 E= 5.024896D-01
MO Center= 5.0D-02, -1.2D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -12.561597 2 C px 287 12.228453 13 N px
74 -10.816950 3 C py 102 -10.253592 4 C px
73 9.179104 3 C px 15 7.999253 1 C px
431 6.709153 18 O s 315 -6.598171 14 N s
402 -6.459472 17 O s 160 -5.993329 6 C px
center of mass
--------------
x = 0.05738646 y = -0.02553550 z = 0.03524366
moments of inertia (a.u.)
------------------
3799.874165147629 -132.446340681632 -668.039080768765
-132.446340681632 3567.576411624844 194.370658222493
-668.039080768765 194.370658222493 6618.332715217393
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.375327 -3.227198 -3.227198 6.079069
1 0 1 0 0.835970 -0.991312 -0.991312 2.818594
1 0 0 1 -0.215245 -1.280281 -1.280281 2.345318
2 2 0 0 -104.211816 -864.135930 -864.135930 1624.060045
2 1 1 0 0.143510 -37.003063 -37.003063 74.149636
2 1 0 1 -5.004077 -174.148318 -174.148318 343.292558
2 0 2 0 -102.532471 -938.826698 -938.826698 1775.120925
2 0 1 1 -0.130691 50.934343 50.934343 -101.999378
2 0 0 2 -75.123100 -136.842713 -136.842713 198.562327
Line search:
step= 1.00 grad=-4.2D-07 hess= 5.7D-08 energy= -960.261443 mode=accept
new step= 1.00 predicted energy= -960.261443
--------
Step 37
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.21030815 1.37014271 -0.04683797
2 C 6.0000 -0.99160061 0.69706489 -0.19006098
3 C 6.0000 -1.13766057 -0.78908026 -0.35246438
4 C 6.0000 0.06204952 -1.46599650 0.19175046
5 C 6.0000 1.23593963 -0.82753842 0.39048456
6 C 6.0000 1.34921927 0.56578714 0.22945338
7 C 6.0000 0.33121727 2.84510578 -0.29185578
8 H 1.0000 1.27935212 3.05953450 -0.77764606
9 H 1.0000 0.32611156 3.40250591 0.64558919
10 H 1.0000 -0.49743450 3.20440852 -0.89338544
11 H 1.0000 2.09727688 -1.38486065 0.72563121
12 N 7.0000 -2.22139784 1.38109646 -0.33696476
13 N 7.0000 -0.03812220 -2.85604122 0.50253742
14 N 7.0000 2.64455327 1.10287817 0.46734955
15 O 8.0000 -3.16548417 0.74532368 -0.83321902
16 O 8.0000 -2.35530454 2.54120514 0.04910939
17 O 8.0000 0.96842248 -3.46634252 0.85299121
18 O 8.0000 -1.14466950 -3.37916603 0.41724945
19 O 8.0000 2.77654898 2.30631075 0.69602074
20 O 8.0000 3.60383222 0.32954958 0.46181583
21 O 8.0000 -1.29025262 -1.15393314 -1.73014583
22 H 1.0000 -2.15925199 -0.81557698 -1.96905456
23 H 1.0000 -2.02596051 -1.12650120 0.18610921
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7719946237
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0790689925 2.8185938287 2.3453177371
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261443006191
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397425 2.589194 -0.088511 -0.000037 0.000023 -0.000014
2 C -1.873853 1.317262 -0.359163 -0.000015 0.000000 0.000016
3 C -2.149867 -1.491145 -0.666061 -0.000026 0.000028 0.000030
4 C 0.117257 -2.770332 0.362356 -0.000019 -0.000021 -0.000021
5 C 2.335587 -1.563821 0.737909 0.000021 -0.000031 -0.000034
6 C 2.549655 1.069183 0.433604 0.000007 0.000010 -0.000055
7 C 0.625910 5.376470 -0.551527 -0.000021 -0.000012 0.000025
8 H 2.417625 5.781682 -1.469538 0.000020 0.000004 -0.000012
9 H 0.616261 6.429804 1.219987 0.000010 0.000017 0.000023
10 H -0.940015 6.055454 -1.688254 -0.000004 0.000005 -0.000025
11 H 3.963279 -2.617007 1.371244 -0.000015 -0.000004 0.000026
12 N -4.197833 2.609894 -0.636771 -0.000113 -0.000203 -0.000090
13 N -0.072041 -5.397135 0.949658 0.000141 -0.000052 0.000063
14 N 4.997481 2.084138 0.883163 0.000044 -0.000081 0.000027
15 O -5.981898 1.408458 -1.574556 0.000113 0.000073 0.000038
16 O -4.450880 4.802181 0.092803 -0.000007 0.000114 0.000045
17 O 1.830053 -6.550438 1.611920 -0.000089 0.000067 -0.000048
18 O -2.163112 -6.385698 0.788487 -0.000038 -0.000009 -0.000009
19 O 5.246917 4.358295 1.315288 0.000007 0.000065 -0.000001
20 O 6.810255 0.622758 0.872705 -0.000007 0.000005 0.000011
21 O -2.438224 -2.180617 -3.269502 -0.000024 0.000010 -0.000018
22 H -4.080395 -1.541217 -3.720974 0.000027 -0.000006 0.000018
23 H -3.828510 -2.128779 0.351695 0.000024 -0.000001 0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1113.52 |
----------------------------------------
| WALL | 0.29 | 1119.17 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 37 -960.26144301 -3.6D-07 0.00014 0.00002 0.00097 0.00379 180169.4
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38497 0.00002
2 Stretch 1 6 1.42142 0.00005
3 Stretch 1 7 1.50006 0.00001
4 Stretch 2 3 1.50211 0.00000
5 Stretch 2 12 1.41488 0.00000
6 Stretch 3 4 1.48111 0.00001
7 Stretch 3 21 1.43332 0.00000
8 Stretch 3 23 1.09224 -0.00002
9 Stretch 4 5 1.35098 0.00000
10 Stretch 4 13 1.42788 0.00000
11 Stretch 5 6 1.40717 0.00002
12 Stretch 5 11 1.07927 0.00000
13 Stretch 6 14 1.42230 0.00004
14 Stretch 7 8 1.08671 0.00002
15 Stretch 7 9 1.09065 0.00003
16 Stretch 7 10 1.08517 0.00002
17 Stretch 12 15 1.24168 -0.00014
18 Stretch 12 16 1.22997 0.00012
19 Stretch 13 17 1.22818 -0.00012
20 Stretch 13 18 1.22694 0.00004
21 Stretch 14 19 1.23206 0.00006
22 Stretch 14 20 1.23219 -0.00001
23 Stretch 21 22 0.96266 -0.00003
24 Bend 1 2 3 125.19691 0.00000
25 Bend 1 2 12 122.01137 0.00001
26 Bend 1 6 5 121.20195 -0.00001
27 Bend 1 6 14 123.26708 0.00002
28 Bend 1 7 8 109.71619 0.00000
29 Bend 1 7 9 111.20766 0.00001
30 Bend 1 7 10 110.76619 0.00000
31 Bend 2 1 6 116.13145 -0.00001
32 Bend 2 1 7 122.06743 0.00001
33 Bend 2 3 4 109.49270 0.00002
34 Bend 2 3 21 111.47634 -0.00001
35 Bend 2 3 23 109.35445 0.00000
36 Bend 2 12 15 117.05360 0.00000
37 Bend 2 12 16 121.20037 0.00000
38 Bend 3 2 12 112.49328 -0.00001
39 Bend 3 4 5 122.81257 0.00001
40 Bend 3 4 13 117.90918 0.00001
41 Bend 3 21 22 104.19210 -0.00001
42 Bend 4 3 21 108.84865 0.00000
43 Bend 4 3 23 109.65741 -0.00001
44 Bend 4 5 6 121.40314 0.00000
45 Bend 4 5 11 119.67634 -0.00001
46 Bend 4 13 17 119.23294 -0.00001
47 Bend 4 13 18 117.59429 0.00000
48 Bend 5 4 13 119.27530 -0.00002
49 Bend 5 6 14 115.34579 -0.00001
50 Bend 6 1 7 121.57275 0.00000
51 Bend 6 5 11 118.85511 0.00000
52 Bend 6 14 19 119.83218 0.00000
53 Bend 6 14 20 118.11678 0.00000
54 Bend 8 7 9 106.70679 0.00000
55 Bend 8 7 10 110.67773 0.00000
56 Bend 9 7 10 107.67750 0.00000
57 Bend 15 12 16 121.70958 0.00001
58 Bend 17 13 18 123.16788 0.00001
59 Bend 19 14 20 122.03608 0.00000
60 Bend 21 3 23 107.98270 0.00000
61 Torsion 1 2 3 4 22.60426 0.00000
62 Torsion 1 2 3 21 -97.89639 0.00000
63 Torsion 1 2 3 23 142.77386 0.00000
64 Torsion 1 2 12 15 159.84184 -0.00001
65 Torsion 1 2 12 16 -22.31789 0.00000
66 Torsion 1 6 5 4 4.96376 0.00000
67 Torsion 1 6 5 11 -172.08494 0.00001
68 Torsion 1 6 14 19 14.02774 -0.00001
69 Torsion 1 6 14 20 -167.35025 -0.00001
70 Torsion 2 1 6 5 -2.09655 0.00000
71 Torsion 2 1 6 14 -176.91848 0.00001
72 Torsion 2 1 7 8 -141.89388 0.00000
73 Torsion 2 1 7 9 100.29109 0.00000
74 Torsion 2 1 7 10 -19.41062 -0.00001
75 Torsion 2 3 4 5 -19.07279 0.00000
76 Torsion 2 3 4 13 161.55680 0.00000
77 Torsion 2 3 21 22 -69.02787 0.00001
78 Torsion 3 2 1 6 -13.01586 0.00000
79 Torsion 3 2 1 7 161.57204 0.00000
80 Torsion 3 2 12 15 -14.18838 -0.00001
81 Torsion 3 2 12 16 163.65189 0.00000
82 Torsion 3 4 5 6 7.16776 0.00000
83 Torsion 3 4 5 11 -175.80735 -0.00001
84 Torsion 3 4 13 17 174.20309 -0.00001
85 Torsion 3 4 13 18 -6.57558 0.00000
86 Torsion 4 3 2 12 -163.59115 0.00000
87 Torsion 4 3 21 22 170.09419 -0.00001
88 Torsion 4 5 6 14 -179.82594 -0.00001
89 Torsion 5 4 3 21 103.01529 0.00000
90 Torsion 5 4 3 23 -139.05708 0.00000
91 Torsion 5 4 13 17 -5.19029 -0.00001
92 Torsion 5 4 13 18 174.03103 0.00000
93 Torsion 5 6 1 7 -176.71345 0.00000
94 Torsion 5 6 14 19 -161.07216 0.00000
95 Torsion 5 6 14 20 17.54985 0.00000
96 Torsion 6 1 2 12 173.73718 0.00000
97 Torsion 6 1 7 8 32.40207 0.00000
98 Torsion 6 1 7 9 -85.41295 0.00000
99 Torsion 6 1 7 10 154.88534 -0.00001
100 Torsion 6 5 4 13 -173.47006 0.00000
101 Torsion 7 1 2 12 -11.67492 0.00000
102 Torsion 7 1 6 14 8.46462 0.00001
103 Torsion 11 5 4 13 3.55482 -0.00001
104 Torsion 11 5 6 14 3.12535 0.00000
105 Torsion 12 2 3 21 75.90819 0.00000
106 Torsion 12 2 3 23 -43.42155 0.00000
107 Torsion 13 4 3 21 -76.35512 0.00000
108 Torsion 13 4 3 23 41.57251 0.00000
109 Torsion 22 21 3 23 51.11329 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91969E-07
Largest S eigenvalue : 5.88843E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.92D-07 9.25D-07 1.02D-06 1.19D-06 2.95D-06 5.89D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 178562.9
Time prior to 1st pass: 178562.9
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684978
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2614412192 -2.23D+03 1.23D-05 1.36D-05178925.6
d= 0,ls=0.0,diis 2 -960.2614430672 -1.85D-06 4.72D-06 1.67D-06179286.9
d= 0,ls=0.0,diis 3 -960.2614424939 5.73D-07 3.28D-06 7.86D-06179649.0
Total DFT energy = -960.261442493902
One electron energy = -3859.875684862510
Coulomb energy = 1747.047160685656
Exchange-Corr. energy = -120.217357508174
Nuclear repulsion energy = 1272.784439191126
Numeric. integr. density = 125.999951481946
Total iterative time = 1086.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011729D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454899 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142323D+00
MO Center= -1.9D-01, -2.9D+00, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.383028 13 N s 423 -0.258893 18 O s
394 -0.252754 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141660D+00
MO Center= -2.3D+00, 1.3D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.381076 12 N s 365 -0.261095 16 O s
336 -0.250375 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139531D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391023 14 N s 452 -0.263295 19 O s
481 -0.261380 20 O s 456 -0.150950 19 O s
Vector 21 Occ=2.000000D+00 E=-9.628094D-01
MO Center= -1.6D+00, -2.7D-01, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.268584 16 O s 336 -0.260274 15 O s
394 0.203539 17 O s 369 0.192127 16 O s
423 -0.191036 18 O s 340 -0.186521 15 O s
510 -0.172781 21 O s
Vector 22 Occ=2.000000D+00 E=-9.605921D-01
MO Center= -8.7D-01, -1.6D+00, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 -0.291087 18 O s 394 0.290923 17 O s
398 0.208721 17 O s 427 -0.205697 18 O s
336 0.203166 15 O s 365 -0.202210 16 O s
279 0.168910 13 N px
Vector 23 Occ=2.000000D+00 E=-9.569126D-01
MO Center= 3.0D+00, 1.2D+00, 5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356365 19 O s 481 0.355042 20 O s
456 -0.254372 19 O s 485 0.249252 20 O s
309 -0.192130 14 N py
Vector 24 Occ=2.000000D+00 E=-9.419851D-01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.460920 21 O s 514 -0.305655 21 O s
64 -0.156448 3 C s 506 0.156331 21 O s
Vector 25 Occ=2.000000D+00 E=-8.114444D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.240211 6 C s 6 -0.215410 1 C s
35 -0.193087 2 C s 122 -0.186373 5 C s
93 -0.177468 4 C s
Vector 26 Occ=2.000000D+00 E=-7.507792D-01
MO Center= -3.2D-01, -3.9D-01, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.264099 4 C s 35 0.206578 2 C s
6 0.169254 1 C s 122 -0.166345 5 C s
Vector 27 Occ=2.000000D+00 E=-7.379257D-01
MO Center= 4.5D-01, 2.7D-01, 9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250821 6 C s 35 -0.183121 2 C s
93 -0.152163 4 C s 315 -0.150355 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696728D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295209 7 C s 6 0.220758 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325668D-01
MO Center= 4.1D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207340 13 N s 307 0.171814 14 N s
122 -0.169128 5 C s
Vector 30 Occ=2.000000D+00 E=-6.099115D-01
MO Center= -2.6D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.319278 3 C s 122 -0.264756 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747516D-01
MO Center= 1.2D-01, 9.1D-01, -8.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.279906 7 C s 6 0.218920 1 C s
278 0.150801 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991052D-01
MO Center= -3.5D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.221986 12 N s 340 -0.200585 15 O s
336 -0.186870 15 O s 307 -0.186716 14 N s
369 -0.167336 16 O s 365 -0.163575 16 O s
485 0.158812 20 O s 35 -0.157976 2 C s
481 0.155850 20 O s 151 0.154159 6 C s
Vector 33 Occ=2.000000D+00 E=-4.902999D-01
MO Center= 1.8D-01, -1.4D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.181077 13 N s 456 0.168215 19 O s
93 -0.163522 4 C s 307 -0.161924 14 N s
452 0.158126 19 O s
Vector 34 Occ=2.000000D+00 E=-4.675007D-01
MO Center= 2.3D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.188155 17 O s 427 0.187617 18 O s
188 0.180148 7 C s 394 0.178897 17 O s
423 0.175968 18 O s 278 -0.172956 13 N s
280 0.168126 13 N py
Vector 35 Occ=2.000000D+00 E=-4.522757D-01
MO Center= -4.1D-01, 1.7D-01, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.164318 7 C s
Vector 36 Occ=2.000000D+00 E=-4.411766D-01
MO Center= 1.2D+00, 3.2D-01, 3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.406339 7 C s 16 0.260677 1 C py
310 0.229515 14 N pz 14 0.169527 1 C s
101 0.163585 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348577D-01
MO Center= -9.2D-01, -8.2D-01, 9.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.226561 13 N pz 252 0.204101 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.278547D-01
MO Center= 4.5D-01, 7.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.197293 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247811D-01
MO Center= 4.5D-01, -2.4D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.154878 14 N px
Vector 40 Occ=2.000000D+00 E=-4.223485D-01
MO Center= -2.2D-01, 6.7D-02, -1.5D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.267182 7 C s 340 0.171308 15 O s
250 0.169093 12 N px 16 0.152581 1 C py
Vector 41 Occ=2.000000D+00 E=-4.135896D-01
MO Center= 1.8D-02, -5.8D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.172366 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089434D-01
MO Center= -1.3D+00, -5.2D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.178673 3 C s 251 0.164291 12 N py
369 -0.152255 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062188D-01
MO Center= 8.2D-01, -6.6D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.145095 14 N py 427 0.143863 18 O s
456 0.137437 19 O s
Vector 44 Occ=2.000000D+00 E=-3.840009D-01
MO Center= 6.6D-01, 5.1D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.142506 1 C s 182 0.142040 7 C py
124 0.134046 5 C py
Vector 45 Occ=2.000000D+00 E=-3.750352D-01
MO Center= -4.7D-01, 4.1D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.147962 3 C py
Vector 46 Occ=2.000000D+00 E=-3.322369D-01
MO Center= 3.2D-01, 2.5D+00, -4.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.241198 7 C pz 215 -0.211576 9 H s
179 -0.165414 7 C pz 187 -0.158800 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.203981D-01
MO Center= -2.0D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.158410 21 O pz 181 -0.151846 7 C px
123 -0.151006 5 C px
Vector 48 Occ=2.000000D+00 E=-3.055285D-01
MO Center= 6.0D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.205441 1 C py 188 -0.169202 7 C s
182 0.167904 7 C py
Vector 49 Occ=2.000000D+00 E=-2.937582D-01
MO Center= 1.7D-01, 1.3D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.179501 7 C px 225 -0.169909 10 H s
Vector 50 Occ=2.000000D+00 E=-2.668823D-01
MO Center= -5.3D-01, -4.0D-01, -5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.175224 21 O s 511 0.166143 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490860D-01
MO Center= 3.7D-01, -2.0D-02, -5.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.185235 5 C pz 154 0.179605 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.205993D-01
MO Center= -4.3D-01, 5.3D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.187226 16 O px 370 -0.173589 16 O px
453 0.162428 19 O px 337 -0.161349 15 O px
257 0.159486 12 N s 457 0.151249 19 O px
Vector 53 Occ=2.000000D+00 E=-2.117082D-01
MO Center= -1.0D+00, -9.8D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.208306 17 O py 400 -0.187900 17 O py
339 0.173230 15 O pz 368 -0.170778 16 O pz
425 -0.166665 18 O py 343 0.161416 15 O pz
372 -0.155258 16 O pz 188 -0.153710 7 C s
429 -0.153237 18 O py
Vector 54 Occ=2.000000D+00 E=-2.099777D-01
MO Center= -9.8D-01, -3.9D-02, -9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.219435 12 N s 188 -0.192833 7 C s
368 0.180090 16 O pz 372 0.168204 16 O pz
44 -0.165911 2 C px 339 -0.164627 15 O pz
45 0.156744 2 C py 343 -0.152855 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.078044D-01
MO Center= -3.9D-01, -2.2D+00, 3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.261242 17 O pz 401 -0.237723 17 O pz
426 0.233935 18 O pz 430 0.212546 18 O pz
44 0.190013 2 C px 393 -0.175956 17 O pz
257 0.168846 12 N s 422 0.156841 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.070669D-01
MO Center= 2.1D+00, 5.9D-01, 4.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.261053 20 O pz 315 0.257859 14 N s
488 0.239078 20 O pz 455 -0.201728 19 O pz
188 -0.192774 7 C s 459 -0.187685 19 O pz
480 0.175876 20 O pz 160 -0.167672 6 C px
Vector 57 Occ=2.000000D+00 E=-2.031554D-01
MO Center= 1.5D+00, 9.3D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -0.206737 19 O pz 459 -0.189300 19 O pz
482 -0.172021 20 O px 484 0.161992 20 O pz
188 -0.160151 7 C s 483 -0.156887 20 O py
486 -0.154755 20 O px 487 -0.151202 20 O py
Vector 58 Occ=2.000000D+00 E=-1.927482D-01
MO Center= -9.6D-01, -9.8D-01, -2.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.189082 18 O py 366 0.187395 16 O px
429 -0.178815 18 O py 370 0.177185 16 O px
Vector 59 Occ=2.000000D+00 E=-1.903280D-01
MO Center= -1.5D+00, 7.1D-01, -3.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.231393 16 O px 370 -0.225847 16 O px
338 -0.225183 15 O py 342 -0.205027 15 O py
512 -0.159948 21 O py 362 -0.156851 16 O px
334 -0.154440 15 O py 516 -0.150088 21 O py
Vector 60 Occ=2.000000D+00 E=-1.831559D-01
MO Center= 3.7D-02, -1.3D+00, 2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.194559 13 N px 400 0.182667 17 O py
396 0.182541 17 O py 429 -0.178456 18 O py
425 -0.175355 18 O py 132 -0.165055 5 C py
431 -0.160844 18 O s 395 0.159496 17 O px
402 0.152333 17 O s 453 -0.150515 19 O px
Vector 61 Occ=2.000000D+00 E=-1.820574D-01
MO Center= 1.9D+00, 6.1D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.259418 19 O px 457 -0.252353 19 O px
483 0.231890 20 O py 487 0.206124 20 O py
449 -0.175857 19 O px 460 0.164530 19 O s
479 0.159179 20 O py 317 -0.157584 14 N py
Vector 62 Occ=2.000000D+00 E=-1.746179D-01
MO Center= -3.6D-01, -1.4D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 0.182657 21 O py 512 0.179822 21 O py
38 0.175857 2 C pz 9 0.169720 1 C pz
96 -0.157788 4 C pz 188 0.153004 7 C s
Vector 63 Occ=2.000000D+00 E=-1.097375D-01
MO Center= 1.8D-01, 7.1D-02, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219203 6 C pz 158 0.213532 6 C pz
38 -0.194819 2 C pz 42 -0.187588 2 C pz
96 -0.169500 4 C pz 100 -0.164138 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.800529D-02
MO Center= -7.6D-01, 6.0D-02, 3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.219296 12 N pz 13 -0.218362 1 C pz
252 0.194664 12 N pz 9 -0.191532 1 C pz
129 0.170899 5 C pz 285 -0.168779 13 N pz
372 -0.166559 16 O pz 343 -0.160721 15 O pz
227 0.160366 10 H s 17 -0.152263 1 C pz
Vector 65 Occ=0.000000D+00 E= 3.127807D-02
MO Center= 1.3D+00, -8.9D-02, 4.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.872601 7 C s 16 0.548850 1 C py
101 0.341996 4 C s 74 0.331523 3 C py
14 0.297251 1 C s 314 -0.281296 14 N pz
547 0.274282 23 H s 310 -0.246245 14 N pz
43 -0.231558 2 C s 207 -0.230534 8 H s
Vector 66 Occ=0.000000D+00 E= 8.353566D-02
MO Center= -8.1D-02, -6.4D-02, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.698457 3 C pz 227 -0.684881 10 H s
537 -0.673682 22 H s 104 0.564938 4 C pz
44 -0.563097 2 C px 257 -0.393680 12 N s
189 -0.382731 7 C px 547 0.361569 23 H s
188 0.310866 7 C s 289 -0.284640 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.794100D-02
MO Center= 1.1D-01, 3.1D+00, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.794270 7 C s 101 -3.766310 4 C s
14 -3.561055 1 C s 16 -3.473044 1 C py
45 -3.254770 2 C py 43 3.012193 2 C s
74 -2.810269 3 C py 44 -2.590180 2 C px
227 -1.918616 10 H s 217 -1.850476 9 H s
Vector 68 Occ=0.000000D+00 E= 1.120141D-01
MO Center= -1.5D+00, 1.3D-01, -2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.988615 7 C s 101 -5.875847 4 C s
14 -5.752444 1 C s 72 -4.830788 3 C s
16 -4.183457 1 C py 547 4.014524 23 H s
73 3.645485 3 C px 102 2.878815 4 C px
190 -2.641532 7 C py 45 -2.595518 2 C py
Vector 69 Occ=0.000000D+00 E= 1.192292D-01
MO Center= -1.7D-01, 1.2D+00, 8.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.463565 7 C s 217 3.690469 9 H s
227 -3.083126 10 H s 237 2.692719 11 H s
191 -2.358221 7 C pz 101 2.119331 4 C s
75 -1.865973 3 C pz 131 -1.809468 5 C px
537 -1.792433 22 H s 14 1.746213 1 C s
Vector 70 Occ=0.000000D+00 E= 1.246670D-01
MO Center= 1.7D+00, 2.7D-01, 4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.649368 11 H s 188 -4.406269 7 C s
131 3.934386 5 C px 217 3.049240 9 H s
132 -3.043428 5 C py 207 -2.954557 8 H s
103 2.405724 4 C py 286 2.348794 13 N s
547 2.085735 23 H s 45 1.906356 2 C py
Vector 71 Occ=0.000000D+00 E= 1.374288D-01
MO Center= -1.6D+00, 3.4D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 -4.181919 23 H s 227 -3.797722 10 H s
75 3.685469 3 C pz 188 3.066614 7 C s
16 -2.786087 1 C py 74 -2.493904 3 C py
537 2.408492 22 H s 217 2.299500 9 H s
104 -2.096375 4 C pz 46 -1.712772 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407435D-01
MO Center= 5.0D-01, 1.7D+00, -8.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.961359 8 H s 227 -4.756617 10 H s
237 -4.064435 11 H s 547 3.710401 23 H s
189 -3.140454 7 C px 188 2.929771 7 C s
131 2.827631 5 C px 73 2.819520 3 C px
132 -2.233011 5 C py 16 -2.183481 1 C py
Vector 73 Occ=0.000000D+00 E= 1.456959D-01
MO Center= -4.3D-01, 7.3D-01, -8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.667128 9 H s 227 -3.250878 10 H s
191 -2.504182 7 C pz 188 -2.004867 7 C s
17 1.831427 1 C pz 75 1.795901 3 C pz
207 -1.584434 8 H s 46 -1.526787 2 C pz
44 1.472423 2 C px 45 1.398163 2 C py
Vector 74 Occ=0.000000D+00 E= 1.518452D-01
MO Center= 1.9D-01, 1.3D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.325373 7 C s 257 7.330072 12 N s
44 6.831512 2 C px 16 6.230070 1 C py
315 5.742110 14 N s 43 -5.500684 2 C s
14 4.770354 1 C s 190 4.315225 7 C py
101 4.232353 4 C s 45 3.516345 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668145D-01
MO Center= 2.6D-01, -1.7D+00, 6.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.276868 13 N s 103 9.200641 4 C py
45 3.939861 2 C py 161 3.696912 6 C py
237 2.770005 11 H s 72 -2.193128 3 C s
97 -2.126250 4 C s 132 -2.097488 5 C py
131 -2.073505 5 C px 489 -2.027265 20 O s
Vector 76 Occ=0.000000D+00 E= 1.780202D-01
MO Center= 1.0D+00, 1.4D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.542988 7 C s 16 -9.889630 1 C py
101 -8.964513 4 C s 14 -8.608986 1 C s
44 -5.615191 2 C px 72 -5.582975 3 C s
190 -5.458349 7 C py 315 5.121223 14 N s
74 -4.606956 3 C py 45 -4.456655 2 C py
Vector 77 Occ=0.000000D+00 E= 1.820192D-01
MO Center= -3.3D-01, 2.9D-01, -1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.266767 7 C s 160 -11.065424 6 C px
16 10.954024 1 C py 257 -9.874133 12 N s
14 9.048752 1 C s 45 8.892097 2 C py
101 8.504228 4 C s 44 -8.359649 2 C px
15 7.916585 1 C px 102 -6.639879 4 C px
Vector 78 Occ=0.000000D+00 E= 1.860378D-01
MO Center= 1.3D-02, 9.0D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.157369 7 C s 16 7.621551 1 C py
44 7.042169 2 C px 101 6.698372 4 C s
14 6.607460 1 C s 45 4.167351 2 C py
17 -3.998271 1 C pz 190 3.945016 7 C py
160 3.881784 6 C px 315 -3.663324 14 N s
Vector 79 Occ=0.000000D+00 E= 1.945807D-01
MO Center= 3.2D-01, 3.4D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.840956 7 C s 14 11.620027 1 C s
101 10.673011 4 C s 16 9.607624 1 C py
190 7.377799 7 C py 286 -6.880017 13 N s
45 6.783761 2 C py 72 6.461326 3 C s
46 6.419619 2 C pz 17 -6.307195 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.974403D-01
MO Center= 6.1D-02, 9.1D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.595918 4 C py 16 -3.373495 1 C py
191 2.958352 7 C pz 547 -2.760742 23 H s
237 -2.752143 11 H s 460 -2.658489 19 O s
315 2.512222 14 N s 373 -2.423442 16 O s
207 2.149031 8 H s 188 2.019391 7 C s
Vector 81 Occ=0.000000D+00 E= 2.095582D-01
MO Center= -8.2D-01, 9.0D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.809000 3 C px 14 -5.137773 1 C s
72 -5.070962 3 C s 101 -4.940588 4 C s
547 4.761367 23 H s 207 4.686093 8 H s
46 3.967831 2 C pz 188 3.620274 7 C s
130 -3.550362 5 C s 189 -3.401898 7 C px
Vector 82 Occ=0.000000D+00 E= 2.158731D-01
MO Center= -1.1D+00, 2.3D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.138321 23 H s 73 6.944535 3 C px
189 4.359954 7 C px 207 -4.117038 8 H s
286 -3.992296 13 N s 15 -3.772868 1 C px
257 -3.629938 12 N s 74 2.679564 3 C py
160 2.624062 6 C px 103 -2.538082 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174388D-01
MO Center= -7.7D-02, 9.8D-01, 8.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.970058 7 C s 74 -10.573004 3 C py
101 -9.803118 4 C s 16 -9.457124 1 C py
14 -8.746145 1 C s 44 -6.992555 2 C px
43 5.904142 2 C s 72 -5.554171 3 C s
217 -5.057681 9 H s 286 4.411083 13 N s
Vector 84 Occ=0.000000D+00 E= 2.205733D-01
MO Center= -3.6D-01, 6.8D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.217442 7 C s 14 -9.166470 1 C s
101 -8.955449 4 C s 102 8.429274 4 C px
160 7.723240 6 C px 16 -7.289105 1 C py
72 -7.273157 3 C s 257 7.078418 12 N s
45 -6.988192 2 C py 315 -6.409623 14 N s
Vector 85 Occ=0.000000D+00 E= 2.230975D-01
MO Center= 4.1D-01, 7.2D-01, -6.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 9.764409 12 N s 44 9.185907 2 C px
315 -6.991621 14 N s 188 -6.196614 7 C s
344 -5.767559 15 O s 160 5.128204 6 C px
489 4.731267 20 O s 227 4.563704 10 H s
15 -3.858895 1 C px 102 3.810056 4 C px
Vector 86 Occ=0.000000D+00 E= 2.298207D-01
MO Center= 1.4D+00, -7.5D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.386865 11 H s 131 -7.381264 5 C px
103 -5.247868 4 C py 132 5.232607 5 C py
133 -5.049150 5 C pz 73 -4.934225 3 C px
286 -3.729288 13 N s 162 3.088850 6 C pz
130 -2.694246 5 C s 45 -2.520668 2 C py
Vector 87 Occ=0.000000D+00 E= 2.359791D-01
MO Center= 4.5D-01, 1.1D+00, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.782601 7 C s 16 12.978091 1 C py
14 12.585957 1 C s 101 12.420857 4 C s
74 9.443448 3 C py 72 8.334358 3 C s
190 8.191028 7 C py 227 -7.890555 10 H s
191 -7.223507 7 C pz 15 7.026555 1 C px
Vector 88 Occ=0.000000D+00 E= 2.400377D-01
MO Center= 6.5D-01, 1.9D-01, -1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.252585 7 C s 237 -5.557165 11 H s
14 5.124803 1 C s 131 5.070557 5 C px
286 4.728488 13 N s 489 -4.234751 20 O s
45 4.224646 2 C py 373 4.074859 16 O s
315 3.591083 14 N s 101 3.428316 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443580D-01
MO Center= -5.1D-01, -7.8D-01, 2.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.202025 7 C s 257 -7.774692 12 N s
344 7.272507 15 O s 45 -5.245234 2 C py
44 -4.919580 2 C px 431 4.629499 18 O s
101 -4.453485 4 C s 14 -4.379541 1 C s
16 -4.132782 1 C py 258 4.128051 12 N px
Vector 90 Occ=0.000000D+00 E= 2.475465D-01
MO Center= -5.3D-01, -3.7D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.911879 7 C s 75 12.186751 3 C pz
16 -11.246890 1 C py 74 -8.564101 3 C py
101 -7.336410 4 C s 286 -7.095917 13 N s
46 -6.205616 2 C pz 14 -5.718638 1 C s
103 -5.578031 4 C py 547 -5.572973 23 H s
Vector 91 Occ=0.000000D+00 E= 2.509279D-01
MO Center= 3.2D-01, -1.5D-01, -2.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.723909 7 C s 45 16.956813 2 C py
286 13.910606 13 N s 103 11.745492 4 C py
101 10.545437 4 C s 315 -10.472786 14 N s
14 10.458477 1 C s 257 -8.771492 12 N s
190 8.209906 7 C py 161 6.129647 6 C py
Vector 92 Occ=0.000000D+00 E= 2.576509D-01
MO Center= 1.8D-01, 9.8D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -7.879654 8 H s 16 7.731697 1 C py
188 -7.085744 7 C s 189 6.518940 7 C px
257 6.162788 12 N s 132 5.670540 5 C py
46 5.513153 2 C pz 286 -4.798822 13 N s
44 4.582135 2 C px 101 4.275170 4 C s
Vector 93 Occ=0.000000D+00 E= 2.615656D-01
MO Center= 2.0D-01, 1.1D+00, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.195265 7 C s 16 14.990231 1 C py
74 8.040349 3 C py 101 7.624307 4 C s
14 7.071179 1 C s 227 6.796305 10 H s
43 -6.537325 2 C s 315 6.333546 14 N s
161 -6.222442 6 C py 132 5.678995 5 C py
Vector 94 Occ=0.000000D+00 E= 2.686008D-01
MO Center= 7.2D-02, 2.8D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.569959 1 C py 373 -7.133866 16 O s
259 6.372487 12 N py 74 6.317625 3 C py
315 -6.204749 14 N s 286 -5.283742 13 N s
103 -5.081992 4 C py 257 4.412177 12 N s
344 4.307240 15 O s 132 4.200320 5 C py
Vector 95 Occ=0.000000D+00 E= 2.739142D-01
MO Center= 3.7D-01, 8.8D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.848898 7 C s 315 -9.510180 14 N s
74 -7.435139 3 C py 160 6.124847 6 C px
16 -5.980309 1 C py 73 5.270998 3 C px
15 -4.970284 1 C px 43 4.943807 2 C s
287 4.608877 13 N px 101 -4.535512 4 C s
Vector 96 Occ=0.000000D+00 E= 2.793444D-01
MO Center= 2.8D-01, 8.2D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.257862 7 C s 315 10.685579 14 N s
16 10.547541 1 C py 45 10.029253 2 C py
14 8.339667 1 C s 44 7.834383 2 C px
43 -7.410267 2 C s 101 7.340956 4 C s
190 6.509674 7 C py 460 -6.262816 19 O s
Vector 97 Occ=0.000000D+00 E= 2.800437D-01
MO Center= 4.8D-01, -8.2D-02, 4.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.729238 14 N s 188 -11.941020 7 C s
257 11.639086 12 N s 160 -11.383487 6 C px
287 8.859296 13 N px 489 -8.361600 20 O s
402 -8.273462 17 O s 131 8.005443 5 C px
102 -6.346690 4 C px 15 5.777547 1 C px
Vector 98 Occ=0.000000D+00 E= 2.873712D-01
MO Center= 4.2D-01, 6.3D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -10.767918 6 C py 16 9.167404 1 C py
315 7.477354 14 N s 317 7.464006 14 N py
460 -7.396938 19 O s 132 5.670931 5 C py
74 5.559843 3 C py 43 -5.252929 2 C s
45 -4.874724 2 C py 257 4.750710 12 N s
Vector 99 Occ=0.000000D+00 E= 2.931780D-01
MO Center= -1.7D-01, 3.7D-01, 3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.962064 7 C s 257 -9.847243 12 N s
15 -8.377135 1 C px 102 7.495051 4 C px
344 6.326231 15 O s 160 6.218866 6 C px
14 -5.831904 1 C s 131 -5.395992 5 C px
16 -4.921653 1 C py 161 -4.831541 6 C py
Vector 100 Occ=0.000000D+00 E= 2.991198D-01
MO Center= 1.7D-01, 4.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.683598 7 C s 16 -10.647829 1 C py
315 -8.913401 14 N s 17 -8.806696 1 C pz
14 -7.604786 1 C s 101 -6.940516 4 C s
162 6.739721 6 C pz 45 -5.886138 2 C py
191 5.571455 7 C pz 43 5.434063 2 C s
Vector 101 Occ=0.000000D+00 E= 3.005335D-01
MO Center= 1.7D-01, 7.6D-01, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.171850 7 C s 16 17.878565 1 C py
257 11.875954 12 N s 74 11.602625 3 C py
315 10.146192 14 N s 43 -9.863736 2 C s
44 9.857575 2 C px 101 9.159300 4 C s
161 -9.121393 6 C py 14 7.669680 1 C s
Vector 102 Occ=0.000000D+00 E= 3.025134D-01
MO Center= -2.5D-02, -3.2D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.490990 7 C s 286 17.931370 13 N s
103 13.725126 4 C py 17 10.333477 1 C pz
14 -9.284687 1 C s 46 -8.529936 2 C pz
44 -8.046697 2 C px 132 -7.333287 5 C py
257 -7.207930 12 N s 431 -6.934399 18 O s
Vector 103 Occ=0.000000D+00 E= 3.104248D-01
MO Center= 3.6D-01, 1.9D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.450743 7 C s 14 -20.143801 1 C s
16 -18.180793 1 C py 101 -18.000855 4 C s
44 -14.311864 2 C px 72 -13.193842 3 C s
45 -12.371273 2 C py 190 -11.101277 7 C py
315 9.746332 14 N s 286 8.817355 13 N s
Vector 104 Occ=0.000000D+00 E= 3.166067D-01
MO Center= 2.6D-01, -8.5D-02, 5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.990604 7 C s 286 -14.539032 13 N s
74 11.938974 3 C py 402 10.176154 17 O s
15 9.906820 1 C px 14 9.883567 1 C s
103 -9.359801 4 C py 287 -9.003451 13 N px
101 8.802153 4 C s 160 -8.635478 6 C px
Vector 105 Occ=0.000000D+00 E= 3.173457D-01
MO Center= -2.6D-02, 4.6D-01, -2.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.019194 6 C px 315 -20.757246 14 N s
44 20.246818 2 C px 257 20.111398 12 N s
161 10.094922 6 C py 131 -8.542901 5 C px
373 -8.202674 16 O s 460 7.597123 19 O s
45 -7.492906 2 C py 74 7.401687 3 C py
Vector 106 Occ=0.000000D+00 E= 3.249842D-01
MO Center= -6.7D-01, -1.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.928447 2 C px 257 5.774286 12 N s
103 -5.454121 4 C py 132 4.884489 5 C py
162 -4.740842 6 C pz 317 4.294818 14 N py
15 -4.228976 1 C px 373 -3.864323 16 O s
161 -3.847345 6 C py 75 3.802600 3 C pz
Vector 107 Occ=0.000000D+00 E= 3.265596D-01
MO Center= 1.4D-01, 9.2D-02, 8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.381225 7 C s 45 -18.640262 2 C py
103 -18.075570 4 C py 286 -13.727019 13 N s
101 -12.371003 4 C s 161 -11.922363 6 C py
257 10.940739 12 N s 17 10.832479 1 C pz
14 -10.702829 1 C s 16 -9.719669 1 C py
Vector 108 Occ=0.000000D+00 E= 3.319828D-01
MO Center= -1.8D-01, -2.2D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.250549 12 N s 188 -12.055660 7 C s
44 -8.445686 2 C px 160 -8.059191 6 C px
45 7.445625 2 C py 16 6.632694 1 C py
15 5.914805 1 C px 315 5.905509 14 N s
287 5.691410 13 N px 132 5.345017 5 C py
Vector 109 Occ=0.000000D+00 E= 3.404966D-01
MO Center= -7.5D-02, -8.3D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.208580 7 C s 16 -15.253969 1 C py
101 -12.735596 4 C s 14 -11.021042 1 C s
103 -10.946134 4 C py 257 9.898426 12 N s
45 -9.200273 2 C py 72 -8.801967 3 C s
315 8.640643 14 N s 286 -8.554319 13 N s
Vector 110 Occ=0.000000D+00 E= 3.419354D-01
MO Center= 2.2D-02, -1.9D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.659430 12 N s 315 5.058969 14 N s
44 4.007350 2 C px 45 -3.762605 2 C py
102 3.622486 4 C px 287 -3.302795 13 N px
46 3.084800 2 C pz 188 2.711461 7 C s
286 -2.634493 13 N s 373 -2.384155 16 O s
Vector 111 Occ=0.000000D+00 E= 3.468990D-01
MO Center= 2.1D-02, 1.5D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.394652 7 C s 16 -14.209534 1 C py
44 -12.021817 2 C px 286 -11.887414 13 N s
257 -11.086223 12 N s 101 -8.011636 4 C s
43 8.004353 2 C s 14 -6.957107 1 C s
103 -6.450549 4 C py 344 6.359439 15 O s
Vector 112 Occ=0.000000D+00 E= 3.519340D-01
MO Center= 1.6D-03, -1.9D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.165810 7 C s 15 11.937940 1 C px
44 -11.054923 2 C px 45 10.929360 2 C py
160 -10.451506 6 C px 257 -6.464412 12 N s
103 5.677022 4 C py 227 -5.271682 10 H s
190 5.058600 7 C py 14 5.004034 1 C s
Vector 113 Occ=0.000000D+00 E= 3.586803D-01
MO Center= 1.9D-01, 5.0D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.026183 7 C s 45 -9.229671 2 C py
101 -8.473203 4 C s 16 -8.335210 1 C py
286 -7.766168 13 N s 14 -7.684245 1 C s
103 -6.839840 4 C py 44 -5.961990 2 C px
190 -5.097664 7 C py 72 -4.772115 3 C s
Vector 114 Occ=0.000000D+00 E= 3.670966D-01
MO Center= -4.1D-02, 6.3D-02, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -6.252975 3 C px 162 -5.221172 6 C pz
286 4.728329 13 N s 287 -4.031090 13 N px
74 4.001033 3 C py 17 3.823967 1 C pz
16 -3.730454 1 C py 102 3.548367 4 C px
132 -3.535861 5 C py 431 -3.479047 18 O s
Vector 115 Occ=0.000000D+00 E= 3.677228D-01
MO Center= 2.7D-01, 7.8D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.326430 7 C s 16 -14.848444 1 C py
101 -10.328140 4 C s 14 -9.039159 1 C s
15 -8.900429 1 C px 74 -7.571457 3 C py
72 -7.145860 3 C s 43 6.799237 2 C s
160 5.380696 6 C px 102 5.326482 4 C px
Vector 116 Occ=0.000000D+00 E= 3.755912D-01
MO Center= -5.0D-01, -3.3D-01, 6.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.185837 7 C s 101 -11.714343 4 C s
16 -11.024549 1 C py 14 -10.119061 1 C s
257 9.666374 12 N s 286 8.782152 13 N s
72 -8.727379 3 C s 45 -6.407981 2 C py
15 -6.372945 1 C px 44 5.781382 2 C px
Vector 117 Occ=0.000000D+00 E= 3.778432D-01
MO Center= 6.4D-02, -8.3D-02, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.802105 14 N s 75 4.134558 3 C pz
17 -4.091574 1 C pz 104 -3.810974 4 C pz
162 3.782713 6 C pz 460 3.561273 19 O s
74 -3.391637 3 C py 161 3.362316 6 C py
16 -3.133834 1 C py 73 3.023764 3 C px
Vector 118 Occ=0.000000D+00 E= 3.797574D-01
MO Center= 5.6D-01, -2.3D-02, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.119845 7 C s 16 18.640430 1 C py
14 18.189852 1 C s 101 17.917714 4 C s
72 11.537094 3 C s 45 11.243936 2 C py
190 9.649262 7 C py 74 8.376680 3 C py
44 8.074421 2 C px 315 -6.818767 14 N s
Vector 119 Occ=0.000000D+00 E= 3.856569D-01
MO Center= -2.0D-01, 1.4D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.646368 7 C s 16 9.116401 1 C py
74 9.048177 3 C py 315 7.917571 14 N s
132 -7.539759 5 C py 46 7.008996 2 C pz
101 6.897199 4 C s 287 -6.299204 13 N px
75 -6.094012 3 C pz 103 5.165677 4 C py
Vector 120 Occ=0.000000D+00 E= 3.955932D-01
MO Center= -1.7D-01, -1.5D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.912385 4 C py 132 10.985971 5 C py
188 -10.960784 7 C s 161 -9.996228 6 C py
160 -8.870173 6 C px 16 8.416532 1 C py
74 8.349117 3 C py 257 -8.259895 12 N s
14 7.758047 1 C s 15 6.829186 1 C px
Vector 121 Occ=0.000000D+00 E= 4.011020D-01
MO Center= -2.9D-01, -4.7D-01, -9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -13.242119 1 C px 188 12.652120 7 C s
16 -10.761811 1 C py 160 9.363010 6 C px
72 -7.575507 3 C s 101 -6.866736 4 C s
102 6.390447 4 C px 14 -6.089215 1 C s
44 5.949158 2 C px 257 -5.574316 12 N s
Vector 122 Occ=0.000000D+00 E= 4.096778D-01
MO Center= 6.4D-01, 2.3D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.116824 14 N s 45 8.252991 2 C py
259 -8.103390 12 N py 161 7.423252 6 C py
160 6.645182 6 C px 373 5.774718 16 O s
131 -5.628632 5 C px 74 -5.416787 3 C py
16 -4.653611 1 C py 75 4.555854 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.131706D-01
MO Center= -5.8D-01, -2.9D-02, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.956360 7 C s 72 -6.787428 3 C s
101 -6.772912 4 C s 46 6.670646 2 C pz
14 -6.661951 1 C s 75 -6.151741 3 C pz
287 -5.769637 13 N px 102 5.579102 4 C px
16 -5.551070 1 C py 286 4.466105 13 N s
Vector 124 Occ=0.000000D+00 E= 4.147324D-01
MO Center= 5.7D-01, -4.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.123372 7 C s 45 -15.023430 2 C py
103 -11.540987 4 C py 14 -11.108749 1 C s
132 10.955172 5 C py 161 -8.959693 6 C py
101 -8.650316 4 C s 317 8.192765 14 N py
259 7.343115 12 N py 74 5.781324 3 C py
Vector 125 Occ=0.000000D+00 E= 4.181201D-01
MO Center= 1.8D-01, 2.6D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.920068 7 C s 15 12.727159 1 C px
257 11.075944 12 N s 160 -7.709493 6 C px
16 7.365877 1 C py 43 -6.573746 2 C s
316 4.988477 14 N px 258 4.843373 12 N px
131 4.774778 5 C px 73 4.171207 3 C px
Vector 126 Occ=0.000000D+00 E= 4.227694D-01
MO Center= 1.3D-01, 3.1D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.609730 1 C py 287 10.125331 13 N px
188 -8.730823 7 C s 102 -8.688672 4 C px
131 7.326758 5 C px 431 6.794301 18 O s
14 6.692720 1 C s 402 -5.675916 17 O s
72 5.311060 3 C s 74 4.979132 3 C py
Vector 127 Occ=0.000000D+00 E= 4.278160D-01
MO Center= -5.7D-01, 4.1D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.287708 7 C s 257 8.381209 12 N s
72 -8.289184 3 C s 101 -7.888614 4 C s
286 7.535534 13 N s 259 -7.057372 12 N py
14 -6.774766 1 C s 160 -6.012314 6 C px
104 5.864053 4 C pz 74 -5.800901 3 C py
Vector 128 Occ=0.000000D+00 E= 4.318496D-01
MO Center= -5.5D-01, -3.1D-01, 2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.884167 13 N px 188 7.716713 7 C s
45 -5.844090 2 C py 431 -5.591713 18 O s
73 -5.586204 3 C px 102 4.954946 4 C px
315 -4.876367 14 N s 15 4.351137 1 C px
74 4.277948 3 C py 402 4.051131 17 O s
Vector 129 Occ=0.000000D+00 E= 4.336548D-01
MO Center= -2.5D-01, -1.2D+00, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.684630 4 C pz 188 -6.616166 7 C s
289 -5.830954 13 N pz 132 -4.841394 5 C py
15 4.717044 1 C px 46 -4.531707 2 C pz
16 -3.877871 1 C py 103 3.868711 4 C py
44 -3.561474 2 C px 288 -3.428886 13 N py
Vector 130 Occ=0.000000D+00 E= 4.404674D-01
MO Center= 5.1D-01, 1.9D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.021300 7 C s 16 -24.763892 1 C py
101 -15.224398 4 C s 43 12.093602 2 C s
14 -11.345907 1 C s 74 -10.566630 3 C py
162 -8.356180 6 C pz 17 7.619222 1 C pz
44 -7.524495 2 C px 131 6.860721 5 C px
Vector 131 Occ=0.000000D+00 E= 4.472911D-01
MO Center= 5.5D-01, -3.1D-02, -5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -13.352445 2 C px 131 12.304784 5 C px
160 -12.243903 6 C px 287 9.485951 13 N px
73 8.920406 3 C px 102 -8.842955 4 C px
188 7.263064 7 C s 74 -7.137586 3 C py
257 -6.171994 12 N s 15 5.619071 1 C px
Vector 132 Occ=0.000000D+00 E= 4.480500D-01
MO Center= 1.6D-01, 5.7D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -21.283089 1 C py 161 9.038982 6 C py
101 -8.037619 4 C s 17 7.220249 1 C pz
216 5.339901 9 H s 43 5.284518 2 C s
132 -5.070000 5 C py 217 4.973297 9 H s
131 4.904080 5 C px 191 -4.838275 7 C pz
Vector 133 Occ=0.000000D+00 E= 4.520174D-01
MO Center= -5.2D-01, 7.6D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.136076 7 C s 16 -16.900121 1 C py
101 -10.861651 4 C s 74 -9.537586 3 C py
14 -8.269152 1 C s 72 -8.122612 3 C s
286 7.233730 13 N s 104 5.597187 4 C pz
43 5.257478 2 C s 160 -5.190825 6 C px
Vector 134 Occ=0.000000D+00 E= 4.522397D-01
MO Center= -3.3D-01, 1.3D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.530422 7 C s 317 8.893324 14 N py
15 -8.597402 1 C px 44 7.926685 2 C px
259 -7.893573 12 N py 132 7.764621 5 C py
344 -7.540864 15 O s 161 -7.461607 6 C py
14 7.199500 1 C s 373 6.931337 16 O s
Vector 135 Occ=0.000000D+00 E= 4.561758D-01
MO Center= 7.9D-01, 3.1D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.250854 7 C s 45 -12.913257 2 C py
14 -12.374700 1 C s 160 10.975736 6 C px
101 -10.679912 4 C s 15 -10.528663 1 C px
16 -10.420456 1 C py 316 -8.819312 14 N px
17 7.801682 1 C pz 43 6.877430 2 C s
Vector 136 Occ=0.000000D+00 E= 4.586201D-01
MO Center= -2.8D-01, -6.8D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.977265 2 C px 15 -5.892506 1 C px
160 5.836539 6 C px 45 -5.121654 2 C py
162 4.557532 6 C pz 46 4.528826 2 C pz
73 -4.501101 3 C px 188 -4.380668 7 C s
72 4.258465 3 C s 16 4.204227 1 C py
Vector 137 Occ=0.000000D+00 E= 4.704793D-01
MO Center= -4.9D-01, 8.5D-01, -8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -15.721117 2 C py 46 11.888764 2 C pz
103 -11.591857 4 C py 74 10.661398 3 C py
17 -10.021669 1 C pz 161 -9.445273 6 C py
132 8.394554 5 C py 257 8.162766 12 N s
191 8.010553 7 C pz 16 7.565156 1 C py
Vector 138 Occ=0.000000D+00 E= 4.712902D-01
MO Center= 3.0D-01, 1.7D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.574123 7 C s 16 -14.613409 1 C py
101 -10.384090 4 C s 14 -7.950926 1 C s
45 -6.087094 2 C py 72 -5.477694 3 C s
43 5.455482 2 C s 75 5.435346 3 C pz
316 5.221243 14 N px 97 4.929736 4 C s
Vector 139 Occ=0.000000D+00 E= 4.766240D-01
MO Center= 1.9D-02, -4.3D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.182846 7 C s 16 11.123032 1 C py
14 8.002493 1 C s 101 7.474530 4 C s
44 7.134217 2 C px 316 6.740056 14 N px
74 6.436147 3 C py 132 6.306224 5 C py
257 6.260175 12 N s 43 -5.972373 2 C s
Vector 140 Occ=0.000000D+00 E= 4.803047D-01
MO Center= 3.3D-01, -7.2D-01, -9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.848391 4 C py 132 -16.382794 5 C py
161 14.145734 6 C py 74 -11.613690 3 C py
317 -10.167234 14 N py 45 8.469104 2 C py
288 -7.380950 13 N py 259 -6.317648 12 N py
489 -5.449522 20 O s 131 -5.316398 5 C px
Vector 141 Occ=0.000000D+00 E= 4.884440D-01
MO Center= -3.6D-01, 1.7D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.805103 1 C px 45 -8.608284 2 C py
317 -8.423070 14 N py 259 8.289870 12 N py
257 7.779139 12 N s 161 7.442506 6 C py
373 -5.723997 16 O s 102 -5.356483 4 C px
74 5.145867 3 C py 287 5.008847 13 N px
Vector 142 Occ=0.000000D+00 E= 4.922772D-01
MO Center= 2.0D-01, -1.1D+00, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.148689 4 C py 288 -9.931284 13 N py
74 -7.883954 3 C py 44 -7.112235 2 C px
132 -7.099244 5 C py 431 -6.932847 18 O s
317 -6.628426 14 N py 257 6.498450 12 N s
97 6.322763 4 C s 188 5.774644 7 C s
Vector 143 Occ=0.000000D+00 E= 4.988313D-01
MO Center= -9.1D-01, 1.0D+00, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.061200 1 C px 188 -10.830635 7 C s
160 -8.639753 6 C px 402 -7.464997 17 O s
287 6.618316 13 N px 191 -6.305875 7 C pz
44 -6.229198 2 C px 259 6.160431 12 N py
102 -6.112675 4 C px 10 5.966467 1 C s
Vector 144 Occ=0.000000D+00 E= 5.024843D-01
MO Center= 5.3D-02, -1.1D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.544741 2 C px 287 -12.203531 13 N px
74 10.821912 3 C py 102 10.238035 4 C px
73 -9.199320 3 C px 15 -7.979733 1 C px
431 -6.697498 18 O s 315 6.614584 14 N s
402 6.432706 17 O s 160 5.965879 6 C px
center of mass
--------------
x = 0.05736816 y = -0.02548303 z = 0.03528360
moments of inertia (a.u.)
------------------
3799.760493813576 -132.587441649501 -667.750245712224
-132.587441649501 3567.489045185439 194.490402449047
-667.750245712224 194.490402449047 6618.010687050387
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.375463 -3.226193 -3.226193 6.076923
1 0 1 0 0.837238 -0.993676 -0.993676 2.824591
1 0 0 1 -0.215384 -1.282622 -1.282622 2.349859
2 2 0 0 -104.214782 -864.100077 -864.100077 1623.985373
2 1 1 0 0.149120 -37.035774 -37.035774 74.220668
2 1 0 1 -5.001019 -174.075698 -174.075698 343.150377
2 0 2 0 -102.526172 -938.778733 -938.778733 1775.031295
2 0 1 1 -0.124687 50.964508 50.964508 -102.053703
2 0 0 2 -75.123918 -136.859060 -136.859060 198.594203
Line search:
step= 1.00 grad=-2.7D-07 hess= 7.8D-07 energy= -960.261442 mode=accept
new step= 1.00 predicted energy= -960.261442
--------
Step 38
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.21037168 1.37007453 -0.04674220
2 C 6.0000 -0.99153383 0.69703566 -0.19004588
3 C 6.0000 -1.13758152 -0.78910038 -0.35266531
4 C 6.0000 0.06207978 -1.46597952 0.19172884
5 C 6.0000 1.23598870 -0.82752507 0.39042947
6 C 6.0000 1.34921978 0.56574254 0.22942377
7 C 6.0000 0.33125817 2.84503936 -0.29168980
8 H 1.0000 1.27953076 3.05963630 -0.77704629
9 H 1.0000 0.32551223 3.40235625 0.64574239
10 H 1.0000 -0.49715493 3.20422710 -0.89357372
11 H 1.0000 2.09739043 -1.38479915 0.72547868
12 N 7.0000 -2.22129380 1.38117130 -0.33679751
13 N 7.0000 -0.03832533 -2.85592741 0.50280247
14 N 7.0000 2.64447798 1.10294563 0.46705818
15 O 8.0000 -3.16563635 0.74518270 -0.83264347
16 O 8.0000 -2.35510169 2.54127098 0.04894461
17 O 8.0000 0.96807899 -3.46623360 0.85408869
18 O 8.0000 -1.14480346 -3.37905927 0.41708950
19 O 8.0000 2.77641426 2.30617507 0.69651656
20 O 8.0000 3.60384896 0.32976226 0.46048418
21 O 8.0000 -1.28995643 -1.15377524 -1.73041408
22 H 1.0000 -2.15908594 -0.81575800 -1.96943128
23 H 1.0000 -2.02600613 -1.12658572 0.18571900
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7844391911
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0769225752 2.8245910232 2.3498591655
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261442493902
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397545 2.589065 -0.088330 0.000006 -0.000001 0.000008
2 C -1.873727 1.317206 -0.359135 0.000009 -0.000002 0.000020
3 C -2.149717 -1.491183 -0.666441 -0.000006 0.000004 0.000012
4 C 0.117314 -2.770300 0.362315 0.000006 0.000006 -0.000015
5 C 2.335680 -1.563796 0.737805 0.000013 0.000009 -0.000031
6 C 2.549656 1.069098 0.433548 0.000023 -0.000017 -0.000043
7 C 0.625987 5.376345 -0.551214 -0.000005 0.000001 0.000029
8 H 2.417963 5.781874 -1.468405 0.000003 0.000001 -0.000007
9 H 0.615129 6.429521 1.220276 0.000002 -0.000002 0.000003
10 H -0.939487 6.055111 -1.688609 0.000004 0.000001 -0.000015
11 H 3.963493 -2.616891 1.370956 -0.000021 0.000011 0.000014
12 N -4.197637 2.610035 -0.636455 -0.000022 -0.000023 -0.000020
13 N -0.072424 -5.396920 0.950159 0.000065 0.000006 0.000021
14 N 4.997339 2.084265 0.882612 0.000028 -0.000089 0.000029
15 O -5.982185 1.408191 -1.573468 0.000021 0.000009 0.000004
16 O -4.450497 4.802306 0.092492 -0.000003 0.000018 0.000012
17 O 1.829404 -6.550232 1.613994 -0.000012 0.000007 -0.000009
18 O -2.163365 -6.385496 0.788185 -0.000047 -0.000018 -0.000003
19 O 5.246662 4.358039 1.316225 0.000018 0.000031 -0.000011
20 O 6.810287 0.623160 0.870189 -0.000074 0.000052 0.000003
21 O -2.437664 -2.180319 -3.270008 -0.000006 0.000006 -0.000008
22 H -4.080081 -1.541559 -3.721685 0.000000 -0.000002 -0.000002
23 H -3.828596 -2.128938 0.350958 -0.000003 -0.000008 0.000011
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1103.49 |
----------------------------------------
| WALL | 0.29 | 1103.68 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 38 -960.26144249 5.1D-07 0.00009 0.00001 0.00055 0.00252 182422.6
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38495 0.00000
2 Stretch 1 6 1.42133 -0.00001
3 Stretch 1 7 1.50004 0.00000
4 Stretch 2 3 1.50212 0.00000
5 Stretch 2 12 1.41488 0.00001
6 Stretch 3 4 1.48112 0.00000
7 Stretch 3 21 1.43332 0.00001
8 Stretch 3 23 1.09227 0.00001
9 Stretch 4 5 1.35099 -0.00001
10 Stretch 4 13 1.42787 0.00001
11 Stretch 5 6 1.40710 -0.00002
12 Stretch 5 11 1.07927 -0.00002
13 Stretch 6 14 1.42223 -0.00002
14 Stretch 7 8 1.08667 0.00001
15 Stretch 7 9 1.09060 0.00000
16 Stretch 7 10 1.08515 0.00001
17 Stretch 12 15 1.24182 -0.00002
18 Stretch 12 16 1.22985 0.00002
19 Stretch 13 17 1.22830 -0.00002
20 Stretch 13 18 1.22691 0.00005
21 Stretch 14 19 1.23200 0.00003
22 Stretch 14 20 1.23217 -0.00009
23 Stretch 21 22 0.96269 0.00000
24 Bend 1 2 3 125.19576 0.00000
25 Bend 1 2 12 122.00814 0.00001
26 Bend 1 6 5 121.20420 0.00000
27 Bend 1 6 14 123.25950 0.00000
28 Bend 1 7 8 109.72097 0.00000
29 Bend 1 7 9 111.20397 0.00000
30 Bend 1 7 10 110.76394 0.00000
31 Bend 2 1 6 116.13256 0.00000
32 Bend 2 1 7 122.06501 0.00001
33 Bend 2 3 4 109.48731 -0.00001
34 Bend 2 3 21 111.47640 0.00000
35 Bend 2 3 23 109.35429 0.00000
36 Bend 2 12 15 117.04766 0.00000
37 Bend 2 12 16 121.20748 0.00000
38 Bend 3 2 12 112.49777 0.00000
39 Bend 3 4 5 122.81237 0.00000
40 Bend 3 4 13 117.90378 0.00001
41 Bend 3 21 22 104.19949 0.00000
42 Bend 4 3 21 108.85284 0.00000
43 Bend 4 3 23 109.65982 0.00000
44 Bend 4 5 6 121.40143 0.00001
45 Bend 4 5 11 119.68047 -0.00001
46 Bend 4 13 17 119.23325 0.00000
47 Bend 4 13 18 117.59733 0.00000
48 Bend 5 4 13 119.28095 -0.00001
49 Bend 5 6 14 115.35160 -0.00001
50 Bend 6 1 7 121.57362 0.00000
51 Bend 6 5 11 118.85282 0.00000
52 Bend 6 14 19 119.83785 0.00001
53 Bend 6 14 20 118.11095 -0.00001
54 Bend 8 7 9 106.71423 0.00000
55 Bend 8 7 10 110.67595 0.00000
56 Bend 9 7 10 107.67312 0.00000
57 Bend 15 12 16 121.70826 0.00000
58 Bend 17 13 18 123.16444 0.00000
59 Bend 19 14 20 122.03624 0.00000
60 Bend 21 3 23 107.98173 0.00000
61 Torsion 1 2 3 4 22.61590 0.00000
62 Torsion 1 2 3 21 -97.88646 0.00000
63 Torsion 1 2 3 23 142.78506 0.00000
64 Torsion 1 2 12 15 159.87381 0.00000
65 Torsion 1 2 12 16 -22.29039 0.00000
66 Torsion 1 6 5 4 4.96581 0.00000
67 Torsion 1 6 5 11 -172.08600 0.00001
68 Torsion 1 6 14 19 14.07844 -0.00001
69 Torsion 1 6 14 20 -167.29943 -0.00001
70 Torsion 2 1 6 5 -2.10374 0.00000
71 Torsion 2 1 6 14 -176.93260 0.00001
72 Torsion 2 1 7 8 -141.91755 0.00000
73 Torsion 2 1 7 9 100.25750 0.00000
74 Torsion 2 1 7 10 -19.43479 -0.00001
75 Torsion 2 3 4 5 -19.08994 0.00000
76 Torsion 2 3 4 13 161.53394 0.00000
77 Torsion 2 3 21 22 -69.05206 0.00000
78 Torsion 3 2 1 6 -13.01701 0.00000
79 Torsion 3 2 1 7 161.56584 0.00000
80 Torsion 3 2 12 15 -14.15741 0.00000
81 Torsion 3 2 12 16 163.67839 0.00000
82 Torsion 3 4 5 6 7.17981 0.00000
83 Torsion 3 4 5 11 -175.79237 -0.00001
84 Torsion 3 4 13 17 174.23859 0.00000
85 Torsion 3 4 13 18 -6.54701 0.00000
86 Torsion 4 3 2 12 -163.57860 0.00000
87 Torsion 4 3 21 22 170.07391 0.00000
88 Torsion 4 5 6 14 -179.81813 -0.00001
89 Torsion 5 4 3 21 102.99750 0.00000
90 Torsion 5 4 3 23 -139.07220 0.00000
91 Torsion 5 4 13 17 -5.16027 0.00000
92 Torsion 5 4 13 18 174.05413 0.00000
93 Torsion 5 6 1 7 -176.71542 0.00000
94 Torsion 5 6 14 19 -161.02791 -0.00001
95 Torsion 5 6 14 20 17.59422 0.00000
96 Torsion 6 1 2 12 173.73458 0.00000
97 Torsion 6 1 7 8 32.37308 0.00000
98 Torsion 6 1 7 9 -85.45187 0.00000
99 Torsion 6 1 7 10 154.85584 0.00000
100 Torsion 6 5 4 13 -173.45230 0.00000
101 Torsion 7 1 2 12 -11.68258 0.00000
102 Torsion 7 1 6 14 8.45572 0.00001
103 Torsion 11 5 4 13 3.57552 0.00000
104 Torsion 11 5 6 14 3.13007 0.00000
105 Torsion 12 2 3 21 75.91904 0.00000
106 Torsion 12 2 3 23 -43.40944 0.00000
107 Torsion 13 4 3 21 -76.37862 0.00000
108 Torsion 13 4 3 23 41.55168 0.00000
109 Torsion 22 21 3 23 51.08832 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91934E-07
Largest S eigenvalue : 5.88828E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.92D-07 9.25D-07 1.02D-06 1.19D-06 2.95D-06 5.89D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 180794.5
Time prior to 1st pass: 180794.5
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684968
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -960.2614416337 -2.23D+03 1.16D-05 1.17D-05181155.9
d= 0,ls=0.0,diis 2 -960.2614432972 -1.66D-06 2.57D-06 5.84D-07181498.1
d= 0,ls=0.0,diis 3 -960.2614431321 1.65D-07 1.87D-06 2.50D-06181841.4
Total DFT energy = -960.261443132079
One electron energy = -3859.869108723680
Coulomb energy = 1747.043480017971
Exchange-Corr. energy = -120.217269068025
Nuclear repulsion energy = 1272.781454641654
Numeric. integr. density = 125.999951657871
Total iterative time = 1046.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.011729D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565131 7 C s 176 -0.454899 7 C s
Vector 18 Occ=2.000000D+00 E=-1.142320D+00
MO Center= -1.9D-01, -2.9D+00, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.383356 13 N s 423 -0.259247 18 O s
394 -0.252850 17 O s
Vector 19 Occ=2.000000D+00 E=-1.141647D+00
MO Center= -2.3D+00, 1.3D+00, -3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.381414 12 N s 365 -0.261438 16 O s
336 -0.250467 15 O s
Vector 20 Occ=2.000000D+00 E=-1.139528D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.391024 14 N s 452 -0.263457 19 O s
481 -0.261217 20 O s 456 -0.151051 19 O s
Vector 21 Occ=2.000000D+00 E=-9.627956D-01
MO Center= -1.6D+00, -2.8D-01, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.268326 16 O s 336 -0.260143 15 O s
394 0.203794 17 O s 369 0.191971 16 O s
423 -0.191182 18 O s 340 -0.186433 15 O s
510 -0.172887 21 O s
Vector 22 Occ=2.000000D+00 E=-9.605785D-01
MO Center= -8.7D-01, -1.6D+00, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.290884 18 O s 394 -0.290847 17 O s
398 -0.208661 17 O s 427 0.205571 18 O s
336 -0.203370 15 O s 365 0.202327 16 O s
279 -0.168809 13 N px
Vector 23 Occ=2.000000D+00 E=-9.569167D-01
MO Center= 3.0D+00, 1.2D+00, 5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.356253 19 O s 481 -0.355163 20 O s
456 0.254265 19 O s 485 -0.249278 20 O s
309 0.192089 14 N py
Vector 24 Occ=2.000000D+00 E=-9.419846D-01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.460858 21 O s 514 -0.305614 21 O s
64 -0.156407 3 C s 506 0.156310 21 O s
Vector 25 Occ=2.000000D+00 E=-8.114502D-01
MO Center= 3.2D-01, 2.2D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.240233 6 C s 6 -0.215435 1 C s
35 -0.193084 2 C s 122 -0.186350 5 C s
93 -0.177442 4 C s
Vector 26 Occ=2.000000D+00 E=-7.507802D-01
MO Center= -3.2D-01, -3.9D-01, 8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.264139 4 C s 35 0.206532 2 C s
6 0.169260 1 C s 122 -0.166347 5 C s
Vector 27 Occ=2.000000D+00 E=-7.379313D-01
MO Center= 4.5D-01, 2.7D-01, 9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.250809 6 C s 35 -0.183172 2 C s
93 -0.152125 4 C s 315 -0.150308 14 N s
Vector 28 Occ=2.000000D+00 E=-6.696799D-01
MO Center= 1.4D-01, 1.6D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.295224 7 C s 6 -0.220726 1 C s
Vector 29 Occ=2.000000D+00 E=-6.325743D-01
MO Center= 4.1D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.207319 13 N s 307 0.171855 14 N s
122 -0.169199 5 C s
Vector 30 Occ=2.000000D+00 E=-6.099123D-01
MO Center= -2.6D-01, -4.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.319293 3 C s 122 -0.264724 5 C s
Vector 31 Occ=2.000000D+00 E=-5.747589D-01
MO Center= 1.2D-01, 9.1D-01, -8.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.279886 7 C s 6 -0.218943 1 C s
278 -0.150802 13 N s
Vector 32 Occ=2.000000D+00 E=-4.991056D-01
MO Center= -3.5D-01, 1.0D+00, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.221904 12 N s 340 -0.200476 15 O s
307 -0.186836 14 N s 336 -0.186786 15 O s
369 -0.167269 16 O s 365 -0.163493 16 O s
485 0.158874 20 O s 35 -0.157957 2 C s
481 0.155917 20 O s 151 0.154219 6 C s
Vector 33 Occ=2.000000D+00 E=-4.902983D-01
MO Center= 1.7D-01, -1.4D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181060 13 N s 456 -0.168195 19 O s
93 0.163518 4 C s 307 0.161817 14 N s
452 -0.158098 19 O s
Vector 34 Occ=2.000000D+00 E=-4.674972D-01
MO Center= 2.2D-01, -1.6D+00, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 0.188083 17 O s 427 0.187715 18 O s
188 0.180273 7 C s 394 0.178832 17 O s
423 0.176055 18 O s 278 -0.172977 13 N s
280 0.168107 13 N py
Vector 35 Occ=2.000000D+00 E=-4.522709D-01
MO Center= -4.1D-01, 1.7D-01, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.164056 7 C s
Vector 36 Occ=2.000000D+00 E=-4.411908D-01
MO Center= 1.2D+00, 3.2D-01, 3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.406871 7 C s 16 -0.260882 1 C py
310 -0.229384 14 N pz 14 -0.169807 1 C s
101 -0.163675 4 C s
Vector 37 Occ=2.000000D+00 E=-4.348538D-01
MO Center= -9.2D-01, -8.2D-01, 9.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.226462 13 N pz 252 0.204205 12 N pz
Vector 38 Occ=2.000000D+00 E=-4.278513D-01
MO Center= 4.5D-01, 7.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.197322 14 N pz
Vector 39 Occ=2.000000D+00 E=-4.247800D-01
MO Center= 4.5D-01, -2.4D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.154934 14 N px
Vector 40 Occ=2.000000D+00 E=-4.223429D-01
MO Center= -2.2D-01, 6.8D-02, -1.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.267218 7 C s 340 -0.171297 15 O s
250 -0.169057 12 N px 16 -0.152581 1 C py
Vector 41 Occ=2.000000D+00 E=-4.135909D-01
MO Center= 1.8D-02, -5.8D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.172356 21 O pz
Vector 42 Occ=2.000000D+00 E=-4.089423D-01
MO Center= -1.3D+00, -5.2D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.178796 3 C s 251 0.164431 12 N py
369 -0.152411 16 O s
Vector 43 Occ=2.000000D+00 E=-4.062229D-01
MO Center= 8.2D-01, -6.6D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 -0.145017 14 N py 427 0.144026 18 O s
456 0.137275 19 O s
Vector 44 Occ=2.000000D+00 E=-3.840095D-01
MO Center= 6.6D-01, 5.1D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.142511 1 C s 182 0.142040 7 C py
124 0.134056 5 C py
Vector 45 Occ=2.000000D+00 E=-3.750294D-01
MO Center= -4.7D-01, 4.1D-02, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.147971 3 C py
Vector 46 Occ=2.000000D+00 E=-3.322470D-01
MO Center= 3.2D-01, 2.5D+00, -4.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.241202 7 C pz 215 0.211573 9 H s
179 0.165418 7 C pz 187 0.158808 7 C pz
Vector 47 Occ=2.000000D+00 E=-3.204063D-01
MO Center= -2.0D-02, 1.4D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.158385 21 O pz 181 -0.151894 7 C px
123 -0.150985 5 C px
Vector 48 Occ=2.000000D+00 E=-3.055291D-01
MO Center= 6.0D-02, 1.1D+00, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.205445 1 C py 188 -0.169145 7 C s
182 0.167911 7 C py
Vector 49 Occ=2.000000D+00 E=-2.937729D-01
MO Center= 1.7D-01, 1.3D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.179459 7 C px 225 -0.169872 10 H s
Vector 50 Occ=2.000000D+00 E=-2.668811D-01
MO Center= -5.2D-01, -4.0D-01, -5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.175219 21 O s 511 0.166196 21 O px
Vector 51 Occ=2.000000D+00 E=-2.490896D-01
MO Center= 3.7D-01, -2.1D-02, -5.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.185183 5 C pz 154 0.179550 6 C pz
Vector 52 Occ=2.000000D+00 E=-2.206011D-01
MO Center= -4.3D-01, 5.3D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.187290 16 O px 370 -0.173655 16 O px
453 0.162637 19 O px 337 -0.161315 15 O px
257 0.159507 12 N s 457 0.151445 19 O px
Vector 53 Occ=2.000000D+00 E=-2.117032D-01
MO Center= -1.0D+00, -9.9D-01, 8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 -0.208412 17 O py 400 -0.187980 17 O py
339 0.172854 15 O pz 368 -0.170280 16 O pz
425 -0.166999 18 O py 343 0.161063 15 O pz
372 -0.154797 16 O pz 188 -0.153895 7 C s
429 -0.153555 18 O py
Vector 54 Occ=2.000000D+00 E=-2.099742D-01
MO Center= -9.8D-01, -2.7D-02, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.219774 12 N s 188 0.192205 7 C s
368 -0.180465 16 O pz 372 -0.168551 16 O pz
44 0.166346 2 C px 339 0.164977 15 O pz
45 -0.156602 2 C py 343 0.153188 15 O pz
Vector 55 Occ=2.000000D+00 E=-2.077999D-01
MO Center= -3.9D-01, -2.2D+00, 3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 0.261380 17 O pz 401 0.237850 17 O pz
426 -0.234157 18 O pz 430 -0.212756 18 O pz
44 -0.189530 2 C px 393 0.176046 17 O pz
257 -0.168416 12 N s 422 -0.156991 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.070706D-01
MO Center= 2.1D+00, 5.9D-01, 4.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.261098 20 O pz 315 -0.257690 14 N s
488 -0.239119 20 O pz 455 0.201919 19 O pz
188 0.192902 7 C s 459 0.187866 19 O pz
480 -0.175904 20 O pz 160 0.167603 6 C px
Vector 57 Occ=2.000000D+00 E=-2.031514D-01
MO Center= 1.5D+00, 9.3D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 0.206393 19 O pz 459 0.188979 19 O pz
482 0.171958 20 O px 484 -0.161633 20 O pz
188 0.159680 7 C s 483 0.156938 20 O py
486 0.154686 20 O px 487 0.151257 20 O py
Vector 58 Occ=2.000000D+00 E=-1.927350D-01
MO Center= -9.6D-01, -9.8D-01, -2.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.188809 18 O py 366 -0.187102 16 O px
429 0.178558 18 O py 370 -0.176902 16 O px
Vector 59 Occ=2.000000D+00 E=-1.903151D-01
MO Center= -1.5D+00, 7.1D-01, -3.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.231480 16 O px 370 0.225931 16 O px
338 0.225470 15 O py 342 0.205290 15 O py
512 0.159664 21 O py 362 0.156908 16 O px
334 0.154637 15 O py
Vector 60 Occ=2.000000D+00 E=-1.831561D-01
MO Center= 5.8D-02, -1.3D+00, 2.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.194146 13 N px 400 0.182131 17 O py
396 0.181978 17 O py 429 -0.178060 18 O py
425 -0.174978 18 O py 132 -0.165358 5 C py
431 -0.160380 18 O s 395 0.159127 17 O px
453 -0.152787 19 O px 402 0.152154 17 O s
Vector 61 Occ=2.000000D+00 E=-1.820753D-01
MO Center= 1.8D+00, 5.9D-01, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 -0.257769 19 O px 457 -0.250732 19 O px
483 0.231107 20 O py 487 0.205469 20 O py
449 -0.174732 19 O px 460 0.163449 19 O s
479 0.158641 20 O py 317 -0.156354 14 N py
Vector 62 Occ=2.000000D+00 E=-1.746180D-01
MO Center= -3.6D-01, -1.5D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 0.182780 21 O py 512 0.179946 21 O py
38 0.175844 2 C pz 9 0.169678 1 C pz
96 -0.157781 4 C pz 188 0.152894 7 C s
Vector 63 Occ=2.000000D+00 E=-1.097424D-01
MO Center= 1.8D-01, 7.1D-02, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.219199 6 C pz 158 -0.213508 6 C pz
38 0.194814 2 C pz 42 0.187595 2 C pz
96 0.169496 4 C pz 100 0.164138 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.799887D-02
MO Center= -7.6D-01, 6.0D-02, 3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.219319 12 N pz 13 -0.218379 1 C pz
252 0.194691 12 N pz 9 -0.191552 1 C pz
129 0.170923 5 C pz 285 -0.168715 13 N pz
372 -0.166589 16 O pz 343 -0.160745 15 O pz
227 0.160335 10 H s 17 -0.152247 1 C pz
Vector 65 Occ=0.000000D+00 E= 3.127033D-02
MO Center= 1.3D+00, -8.9D-02, 4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.872763 7 C s 16 -0.548866 1 C py
101 -0.341828 4 C s 74 -0.331233 3 C py
14 -0.297424 1 C s 314 0.281347 14 N pz
547 -0.274332 23 H s 310 0.246295 14 N pz
43 0.231238 2 C s 207 0.230629 8 H s
Vector 66 Occ=0.000000D+00 E= 8.353195D-02
MO Center= -8.2D-02, -6.4D-02, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.698302 3 C pz 227 0.684948 10 H s
537 0.673776 22 H s 104 -0.564750 4 C pz
44 0.563480 2 C px 257 0.393967 12 N s
189 0.382579 7 C px 547 -0.361622 23 H s
188 -0.313195 7 C s 289 0.284715 13 N pz
Vector 67 Occ=0.000000D+00 E= 9.793762D-02
MO Center= 1.2D-01, 3.1D+00, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.805542 7 C s 101 -3.767008 4 C s
14 -3.567385 1 C s 16 -3.477900 1 C py
45 -3.254184 2 C py 43 3.010257 2 C s
74 -2.809123 3 C py 44 -2.589710 2 C px
227 -1.918772 10 H s 217 -1.850877 9 H s
Vector 68 Occ=0.000000D+00 E= 1.120127D-01
MO Center= -1.5D+00, 1.3D-01, -2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.992170 7 C s 101 -5.873671 4 C s
14 -5.756089 1 C s 72 -4.830786 3 C s
16 -4.186319 1 C py 547 4.014662 23 H s
73 3.645700 3 C px 102 2.875396 4 C px
190 -2.642539 7 C py 45 -2.592198 2 C py
Vector 69 Occ=0.000000D+00 E= 1.192258D-01
MO Center= -1.7D-01, 1.2D+00, 1.4D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.455126 7 C s 217 -3.689841 9 H s
227 3.082945 10 H s 237 -2.694045 11 H s
191 2.357870 7 C pz 101 -2.114861 4 C s
75 1.865225 3 C pz 131 1.811647 5 C px
537 1.791719 22 H s 14 -1.743280 1 C s
Vector 70 Occ=0.000000D+00 E= 1.246676D-01
MO Center= 1.7D+00, 2.7D-01, 4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.648643 11 H s 188 4.403914 7 C s
131 -3.934321 5 C px 217 -3.051851 9 H s
132 3.042661 5 C py 207 2.956846 8 H s
103 -2.404249 4 C py 286 -2.347985 13 N s
547 -2.083970 23 H s 45 -1.905813 2 C py
Vector 71 Occ=0.000000D+00 E= 1.374330D-01
MO Center= -1.6D+00, 3.4D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 4.180815 23 H s 227 3.800598 10 H s
75 -3.685694 3 C pz 188 -3.062569 7 C s
16 2.785132 1 C py 74 2.493585 3 C py
537 -2.408680 22 H s 217 -2.300811 9 H s
104 2.096930 4 C pz 46 1.713571 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.407414D-01
MO Center= 5.0D-01, 1.7D+00, -8.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -4.962258 8 H s 227 4.753781 10 H s
237 4.064690 11 H s 547 -3.712475 23 H s
189 3.140058 7 C px 188 -2.935790 7 C s
131 -2.827853 5 C px 73 -2.821056 3 C px
132 2.234773 5 C py 16 2.185974 1 C py
Vector 73 Occ=0.000000D+00 E= 1.457050D-01
MO Center= -4.3D-01, 7.3D-01, -8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.664751 9 H s 227 3.250151 10 H s
191 2.503026 7 C pz 188 2.016729 7 C s
17 -1.830056 1 C pz 75 -1.795859 3 C pz
207 1.581546 8 H s 46 1.526559 2 C pz
44 -1.476943 2 C px 45 -1.400448 2 C py
Vector 74 Occ=0.000000D+00 E= 1.518410D-01
MO Center= 1.9D-01, 1.3D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.340957 7 C s 257 7.327465 12 N s
44 6.827522 2 C px 16 6.239358 1 C py
315 5.743896 14 N s 43 -5.498471 2 C s
14 4.778990 1 C s 190 4.318460 7 C py
101 4.233941 4 C s 45 3.516950 2 C py
Vector 75 Occ=0.000000D+00 E= 1.668142D-01
MO Center= 2.6D-01, -1.7D+00, 6.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.276684 13 N s 103 -9.200426 4 C py
45 -3.940964 2 C py 161 -3.695902 6 C py
237 -2.768618 11 H s 72 2.191760 3 C s
97 2.126418 4 C s 132 2.096949 5 C py
131 2.073141 5 C px 489 2.026309 20 O s
Vector 76 Occ=0.000000D+00 E= 1.780099D-01
MO Center= 1.0D+00, 1.4D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.548733 7 C s 16 -9.891899 1 C py
101 -8.960647 4 C s 14 -8.614327 1 C s
44 -5.614126 2 C px 72 -5.583877 3 C s
190 -5.459757 7 C py 315 5.124620 14 N s
74 -4.603167 3 C py 45 -4.452712 2 C py
Vector 77 Occ=0.000000D+00 E= 1.820231D-01
MO Center= -3.4D-01, 2.9D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.282831 7 C s 160 -11.067213 6 C px
16 10.960215 1 C py 257 -9.876785 12 N s
14 9.060251 1 C s 45 8.890122 2 C py
101 8.506072 4 C s 44 -8.361510 2 C px
15 7.917293 1 C px 102 -6.635389 4 C px
Vector 78 Occ=0.000000D+00 E= 1.860280D-01
MO Center= 1.3D-02, 9.0D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.183202 7 C s 16 -7.631792 1 C py
44 -7.038786 2 C px 101 -6.703880 4 C s
14 -6.621840 1 C s 45 -4.173495 2 C py
17 4.003558 1 C pz 190 -3.952429 7 C py
160 -3.879496 6 C px 315 3.666626 14 N s
Vector 79 Occ=0.000000D+00 E= 1.945819D-01
MO Center= 3.2D-01, 3.4D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.838483 7 C s 14 11.622477 1 C s
101 10.663181 4 C s 16 9.607050 1 C py
190 7.375773 7 C py 286 -6.880484 13 N s
45 6.773378 2 C py 72 6.458488 3 C s
46 6.420314 2 C pz 17 -6.307014 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.974373D-01
MO Center= 6.1D-02, 9.1D-01, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.594621 4 C py 16 -3.379272 1 C py
191 2.958636 7 C pz 547 -2.760292 23 H s
237 -2.752669 11 H s 460 -2.655959 19 O s
315 2.508636 14 N s 373 -2.423603 16 O s
207 2.149209 8 H s 188 2.027014 7 C s
Vector 81 Occ=0.000000D+00 E= 2.095589D-01
MO Center= -8.2D-01, 9.0D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.809004 3 C px 14 -5.132646 1 C s
72 -5.066907 3 C s 101 -4.933241 4 C s
547 4.761238 23 H s 207 4.685574 8 H s
46 3.966995 2 C pz 188 3.605580 7 C s
130 -3.548144 5 C s 189 -3.402825 7 C px
Vector 82 Occ=0.000000D+00 E= 2.158661D-01
MO Center= -1.1D+00, 2.3D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 7.138003 23 H s 73 6.942522 3 C px
189 4.361212 7 C px 207 -4.115705 8 H s
286 -3.999997 13 N s 15 -3.773412 1 C px
257 -3.627430 12 N s 74 2.681139 3 C py
160 2.625192 6 C px 103 -2.540796 4 C py
Vector 83 Occ=0.000000D+00 E= 2.174359D-01
MO Center= -7.6D-02, 9.9D-01, 8.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -28.014123 7 C s 74 10.572744 3 C py
101 9.813018 4 C s 16 9.474282 1 C py
14 8.766631 1 C s 44 6.988105 2 C px
43 -5.903156 2 C s 72 5.565489 3 C s
217 5.060812 9 H s 286 -4.409907 13 N s
Vector 84 Occ=0.000000D+00 E= 2.205685D-01
MO Center= -3.6D-01, 6.8D-01, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.191669 7 C s 14 9.160974 1 C s
101 8.938834 4 C s 102 -8.418432 4 C px
160 -7.722129 6 C px 16 7.279388 1 C py
72 7.263071 3 C s 257 -7.074786 12 N s
45 6.979590 2 C py 315 6.402090 14 N s
Vector 85 Occ=0.000000D+00 E= 2.230887D-01
MO Center= 4.1D-01, 7.2D-01, -6.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -9.771454 12 N s 44 -9.189065 2 C px
315 7.000128 14 N s 188 6.194526 7 C s
344 5.768898 15 O s 160 -5.134324 6 C px
489 -4.735372 20 O s 227 -4.561478 10 H s
15 3.859864 1 C px 102 -3.815667 4 C px
Vector 86 Occ=0.000000D+00 E= 2.298111D-01
MO Center= 1.4D+00, -7.5D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -7.388825 11 H s 131 7.384026 5 C px
103 5.248778 4 C py 132 -5.231790 5 C py
133 5.049344 5 C pz 73 4.934194 3 C px
286 3.731810 13 N s 162 -3.089491 6 C pz
130 2.699773 5 C s 45 2.530869 2 C py
Vector 87 Occ=0.000000D+00 E= 2.359781D-01
MO Center= 4.5D-01, 1.1D+00, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -27.789114 7 C s 16 12.984441 1 C py
14 12.591341 1 C s 101 12.414628 4 C s
74 9.438730 3 C py 72 8.333155 3 C s
190 8.190143 7 C py 227 -7.887347 10 H s
191 -7.224137 7 C pz 15 7.016784 1 C px
Vector 88 Occ=0.000000D+00 E= 2.400335D-01
MO Center= 6.5D-01, 1.9D-01, -1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.248339 7 C s 237 5.553880 11 H s
14 -5.127557 1 C s 131 -5.065343 5 C px
286 -4.713707 13 N s 489 4.238807 20 O s
45 -4.218338 2 C py 373 -4.070899 16 O s
315 -3.592817 14 N s 101 -3.426996 4 C s
Vector 89 Occ=0.000000D+00 E= 2.443629D-01
MO Center= -5.1D-01, -7.8D-01, 2.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.208963 7 C s 257 7.771999 12 N s
344 -7.267510 15 O s 45 5.251638 2 C py
44 4.919159 2 C px 431 -4.631866 18 O s
101 4.450358 4 C s 14 4.379984 1 C s
16 4.129513 1 C py 258 -4.128018 12 N px
Vector 90 Occ=0.000000D+00 E= 2.475396D-01
MO Center= -5.3D-01, -3.7D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.891388 7 C s 75 -12.188282 3 C pz
16 11.242671 1 C py 74 8.557387 3 C py
101 7.325613 4 C s 286 7.094466 13 N s
46 6.208696 2 C pz 14 5.714434 1 C s
103 5.572997 4 C py 547 5.571852 23 H s
Vector 91 Occ=0.000000D+00 E= 2.509277D-01
MO Center= 3.2D-01, -1.5D-01, -2.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.736052 7 C s 45 16.948950 2 C py
286 13.909986 13 N s 103 11.741206 4 C py
101 10.542809 4 C s 14 10.469667 1 C s
315 -10.458938 14 N s 257 -8.777374 12 N s
190 8.211453 7 C py 161 6.128914 6 C py
Vector 92 Occ=0.000000D+00 E= 2.576402D-01
MO Center= 1.9D-01, 9.8D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 7.880646 8 H s 16 -7.731236 1 C py
188 7.069527 7 C s 189 -6.520887 7 C px
257 -6.170151 12 N s 132 -5.676774 5 C py
46 -5.510448 2 C pz 286 4.811526 13 N s
44 -4.584894 2 C px 101 -4.267005 4 C s
Vector 93 Occ=0.000000D+00 E= 2.615720D-01
MO Center= 2.0D-01, 1.1D+00, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.190864 7 C s 16 -14.990797 1 C py
74 -8.034100 3 C py 101 -7.616323 4 C s
14 -7.073444 1 C s 227 -6.793433 10 H s
43 6.528132 2 C s 315 -6.322882 14 N s
161 6.221781 6 C py 132 -5.685069 5 C py
Vector 94 Occ=0.000000D+00 E= 2.686001D-01
MO Center= 7.1D-02, 2.8D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -7.573730 1 C py 373 7.139336 16 O s
259 -6.377440 12 N py 74 -6.317417 3 C py
315 6.207767 14 N s 286 5.275645 13 N s
103 5.073348 4 C py 257 -4.417193 12 N s
344 -4.309215 15 O s 132 -4.196084 5 C py
Vector 95 Occ=0.000000D+00 E= 2.739026D-01
MO Center= 3.7D-01, 8.8D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.827527 7 C s 315 -9.485502 14 N s
74 -7.447741 3 C py 160 6.104244 6 C px
16 -5.979883 1 C py 73 5.272490 3 C px
15 -4.961806 1 C px 43 4.931149 2 C s
287 4.625419 13 N px 101 -4.530765 4 C s
Vector 96 Occ=0.000000D+00 E= 2.793357D-01
MO Center= 2.9D-01, 8.2D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.265889 7 C s 315 10.658668 14 N s
16 10.558096 1 C py 45 10.019201 2 C py
14 8.347445 1 C s 44 7.832123 2 C px
43 -7.399339 2 C s 101 7.344714 4 C s
190 6.511961 7 C py 460 -6.268590 19 O s
Vector 97 Occ=0.000000D+00 E= 2.800403D-01
MO Center= 4.8D-01, -7.9D-02, 4.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.788838 14 N s 188 -12.060485 7 C s
257 11.662685 12 N s 160 -11.419950 6 C px
287 8.845033 13 N px 489 -8.358327 20 O s
402 -8.259705 17 O s 131 8.008344 5 C px
102 -6.352225 4 C px 15 5.792801 1 C px
Vector 98 Occ=0.000000D+00 E= 2.873594D-01
MO Center= 4.2D-01, 6.3D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -10.756258 6 C py 16 9.156574 1 C py
317 7.469742 14 N py 315 7.452595 14 N s
460 -7.399868 19 O s 132 5.666917 5 C py
74 5.547785 3 C py 43 -5.238439 2 C s
45 -4.879971 2 C py 257 4.746849 12 N s
Vector 99 Occ=0.000000D+00 E= 2.931843D-01
MO Center= -1.7D-01, 3.7D-01, 3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.939449 7 C s 257 9.833506 12 N s
15 8.373956 1 C px 102 -7.487083 4 C px
344 -6.319691 15 O s 160 -6.211564 6 C px
14 5.825669 1 C s 131 5.394374 5 C px
16 4.904296 1 C py 161 4.845893 6 C py
Vector 100 Occ=0.000000D+00 E= 2.991099D-01
MO Center= 1.7D-01, 4.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.762352 7 C s 16 -10.704087 1 C py
315 -8.947099 14 N s 17 -8.819281 1 C pz
14 -7.633656 1 C s 101 -6.964412 4 C s
162 6.757100 6 C pz 45 -5.884050 2 C py
191 5.582666 7 C pz 44 -5.456297 2 C px
Vector 101 Occ=0.000000D+00 E= 3.005397D-01
MO Center= 1.7D-01, 7.6D-01, -6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -25.132780 7 C s 16 17.855253 1 C py
257 11.866228 12 N s 74 11.583124 3 C py
315 10.131953 14 N s 43 -9.842082 2 C s
44 9.836255 2 C px 101 9.137089 4 C s
161 -9.119008 6 C py 14 7.658931 1 C s
Vector 102 Occ=0.000000D+00 E= 3.025163D-01
MO Center= -2.5D-02, -3.2D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.496009 7 C s 286 17.947172 13 N s
103 13.726927 4 C py 17 10.330490 1 C pz
14 -9.292494 1 C s 46 -8.524854 2 C pz
44 -8.032654 2 C px 132 -7.325966 5 C py
257 -7.193681 12 N s 431 -6.928267 18 O s
Vector 103 Occ=0.000000D+00 E= 3.104063D-01
MO Center= 3.6D-01, 1.9D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -41.398044 7 C s 14 20.124409 1 C s
16 18.155571 1 C py 101 17.962269 4 C s
44 14.297895 2 C px 72 13.174170 3 C s
45 12.359005 2 C py 190 11.086851 7 C py
315 -9.767034 14 N s 286 -8.784611 13 N s
Vector 104 Occ=0.000000D+00 E= 3.166001D-01
MO Center= 2.6D-01, -8.3D-02, 5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.094685 7 C s 286 14.553002 13 N s
74 -11.939378 3 C py 402 -10.163509 17 O s
14 -9.938387 1 C s 15 -9.916720 1 C px
103 9.365592 4 C py 287 8.974009 13 N px
101 -8.838982 4 C s 160 8.669549 6 C px
Vector 105 Occ=0.000000D+00 E= 3.173421D-01
MO Center= -2.6D-02, 4.6D-01, -3.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 21.002188 6 C px 315 -20.742040 14 N s
44 20.261789 2 C px 257 20.116965 12 N s
161 10.090541 6 C py 131 -8.547931 5 C px
373 -8.218971 16 O s 460 7.592495 19 O s
45 -7.474645 2 C py 74 7.446638 3 C py
Vector 106 Occ=0.000000D+00 E= 3.249833D-01
MO Center= -6.7D-01, -1.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.868063 2 C px 257 5.707075 12 N s
103 -5.385790 4 C py 132 4.859572 5 C py
162 -4.723319 6 C pz 317 4.254153 14 N py
15 -4.189229 1 C px 373 -3.831447 16 O s
161 -3.802838 6 C py 75 3.797964 3 C pz
Vector 107 Occ=0.000000D+00 E= 3.265650D-01
MO Center= 1.5D-01, 9.2D-02, 8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.403265 7 C s 45 -18.649331 2 C py
103 -18.108631 4 C py 286 -13.760146 13 N s
101 -12.371925 4 C s 161 -11.929844 6 C py
257 10.974831 12 N s 17 10.858405 1 C pz
14 -10.710590 1 C s 16 -9.727540 1 C py
Vector 108 Occ=0.000000D+00 E= 3.319848D-01
MO Center= -1.8D-01, -2.2D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -12.239624 12 N s 188 -12.038163 7 C s
44 -8.442214 2 C px 160 -8.058684 6 C px
45 7.431463 2 C py 16 6.621198 1 C py
315 5.909664 14 N s 15 5.909633 1 C px
287 5.687928 13 N px 132 5.344171 5 C py
Vector 109 Occ=0.000000D+00 E= 3.405077D-01
MO Center= -7.7D-02, -8.3D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.146709 7 C s 16 -15.229996 1 C py
101 -12.700801 4 C s 14 -11.000748 1 C s
103 -10.926518 4 C py 257 9.889953 12 N s
45 -9.169888 2 C py 72 -8.785756 3 C s
315 8.622376 14 N s 286 -8.534525 13 N s
Vector 110 Occ=0.000000D+00 E= 3.419344D-01
MO Center= 2.3D-02, -2.0D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -7.692180 12 N s 315 -5.073913 14 N s
44 -3.997253 2 C px 45 3.803953 2 C py
102 -3.637913 4 C px 287 3.301106 13 N px
46 -3.068375 2 C pz 188 -2.825597 7 C s
286 2.659985 13 N s 373 2.395874 16 O s
Vector 111 Occ=0.000000D+00 E= 3.469050D-01
MO Center= 2.0D-02, 1.5D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.357511 7 C s 16 14.199609 1 C py
44 12.016536 2 C px 286 11.865512 13 N s
257 11.086915 12 N s 101 7.993125 4 C s
43 -7.989290 2 C s 14 6.950406 1 C s
103 6.436673 4 C py 344 -6.364906 15 O s
Vector 112 Occ=0.000000D+00 E= 3.519322D-01
MO Center= 2.2D-03, -1.9D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.152752 7 C s 15 -11.945363 1 C px
44 11.066858 2 C px 45 -10.920581 2 C py
160 10.458933 6 C px 257 6.471356 12 N s
103 -5.667020 4 C py 227 5.272496 10 H s
190 -5.054993 7 C py 14 -5.004675 1 C s
Vector 113 Occ=0.000000D+00 E= 3.586940D-01
MO Center= 1.9D-01, 5.0D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.041829 7 C s 45 9.239788 2 C py
101 8.466545 4 C s 16 8.339517 1 C py
286 7.783813 13 N s 14 7.688856 1 C s
103 6.851258 4 C py 44 5.969156 2 C px
190 5.103813 7 C py 72 4.765328 3 C s
Vector 114 Occ=0.000000D+00 E= 3.670961D-01
MO Center= -4.3D-02, 6.4D-02, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.260374 3 C px 162 5.223586 6 C pz
286 -4.729345 13 N s 287 4.033412 13 N px
74 -4.019667 3 C py 17 -3.822455 1 C pz
16 3.696797 1 C py 132 3.543336 5 C py
102 -3.540382 4 C px 431 3.482033 18 O s
Vector 115 Occ=0.000000D+00 E= 3.677178D-01
MO Center= 2.7D-01, 7.9D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.354124 7 C s 16 14.867815 1 C py
101 10.331806 4 C s 14 9.051684 1 C s
15 8.909575 1 C px 74 7.564512 3 C py
72 7.149881 3 C s 43 -6.799093 2 C s
160 -5.389280 6 C px 102 -5.329982 4 C px
Vector 116 Occ=0.000000D+00 E= 3.755898D-01
MO Center= -5.0D-01, -3.3D-01, 8.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.300866 7 C s 101 -11.756530 4 C s
16 -11.082388 1 C py 14 -10.170351 1 C s
257 9.675473 12 N s 286 8.787700 13 N s
72 -8.756918 3 C s 45 -6.429507 2 C py
15 -6.375068 1 C px 44 5.761018 2 C px
Vector 117 Occ=0.000000D+00 E= 3.778370D-01
MO Center= 7.1D-02, -8.5D-02, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.827816 14 N s 17 4.123961 1 C pz
75 -4.119408 3 C pz 104 3.812302 4 C pz
162 -3.793569 6 C pz 460 -3.561273 19 O s
161 -3.363028 6 C py 74 3.348289 3 C py
16 3.041469 1 C py 73 -3.019809 3 C px
Vector 118 Occ=0.000000D+00 E= 3.797388D-01
MO Center= 5.6D-01, -2.0D-02, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.152137 7 C s 16 -18.677685 1 C py
14 -18.195055 1 C s 101 -17.919949 4 C s
72 -11.541126 3 C s 45 -11.200542 2 C py
190 -9.649126 7 C py 74 -8.413196 3 C py
44 -8.123509 2 C px 315 6.764359 14 N s
Vector 119 Occ=0.000000D+00 E= 3.856529D-01
MO Center= -2.0D-01, 1.4D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.475428 7 C s 16 9.043577 1 C py
74 9.007402 3 C py 315 7.932873 14 N s
132 -7.523981 5 C py 46 6.990694 2 C pz
101 6.818475 4 C s 287 -6.308222 13 N px
75 -6.081416 3 C pz 103 5.154780 4 C py
Vector 120 Occ=0.000000D+00 E= 3.955820D-01
MO Center= -1.7D-01, -1.5D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.902613 4 C py 132 -10.978773 5 C py
188 10.975149 7 C s 161 9.981748 6 C py
160 8.854514 6 C px 16 -8.411158 1 C py
74 -8.337667 3 C py 257 8.257608 12 N s
14 -7.767010 1 C s 15 -6.819313 1 C px
Vector 121 Occ=0.000000D+00 E= 4.010953D-01
MO Center= -2.9D-01, -4.7D-01, -9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -13.246635 1 C px 188 12.683994 7 C s
16 -10.787170 1 C py 160 9.375375 6 C px
72 -7.584590 3 C s 101 -6.877296 4 C s
102 6.397393 4 C px 14 -6.106750 1 C s
44 5.947923 2 C px 257 -5.568604 12 N s
Vector 122 Occ=0.000000D+00 E= 4.096753D-01
MO Center= 6.4D-01, 2.3D-01, -3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.103211 14 N s 45 -8.205304 2 C py
259 8.091705 12 N py 161 -7.400991 6 C py
160 -6.637689 6 C px 373 -5.769656 16 O s
131 5.634032 5 C px 74 5.389711 3 C py
16 4.654775 1 C py 75 -4.525820 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.131788D-01
MO Center= -5.8D-01, -2.9D-02, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.050045 7 C s 101 -6.807075 4 C s
72 -6.802077 3 C s 14 -6.712828 1 C s
46 6.669270 2 C pz 75 -6.160002 3 C pz
287 -5.768238 13 N px 102 5.583717 4 C px
16 -5.580324 1 C py 286 4.470985 13 N s
Vector 124 Occ=0.000000D+00 E= 4.147243D-01
MO Center= 5.7D-01, -4.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.074930 7 C s 45 -15.031103 2 C py
103 -11.549702 4 C py 14 -11.097783 1 C s
132 10.971575 5 C py 161 -8.992129 6 C py
101 -8.624436 4 C s 317 8.213957 14 N py
259 7.365412 12 N py 74 5.810657 3 C py
Vector 125 Occ=0.000000D+00 E= 4.181270D-01
MO Center= 1.8D-01, 2.6D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.913248 7 C s 15 -12.726192 1 C px
257 -11.057427 12 N s 160 7.711347 6 C px
16 -7.352718 1 C py 43 6.561540 2 C s
316 -4.996432 14 N px 258 -4.832743 12 N px
131 -4.771559 5 C px 73 -4.181106 3 C px
Vector 126 Occ=0.000000D+00 E= 4.227693D-01
MO Center= 1.3D-01, 3.1D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.611686 1 C py 287 10.113125 13 N px
188 -8.698253 7 C s 102 -8.679075 4 C px
131 7.329667 5 C px 431 6.787003 18 O s
14 6.679515 1 C s 402 -5.668848 17 O s
72 5.298887 3 C s 74 4.987846 3 C py
Vector 127 Occ=0.000000D+00 E= 4.278122D-01
MO Center= -5.6D-01, 4.1D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.327093 7 C s 257 -8.364212 12 N s
72 8.290684 3 C s 101 7.891051 4 C s
286 -7.539573 13 N s 259 7.056542 12 N py
14 6.781129 1 C s 160 5.998959 6 C px
104 -5.853034 4 C pz 74 5.791744 3 C py
Vector 128 Occ=0.000000D+00 E= 4.318403D-01
MO Center= -5.5D-01, -3.2D-01, 2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -8.896180 13 N px 188 7.645323 7 C s
45 -5.827095 2 C py 431 -5.593645 18 O s
73 -5.592300 3 C px 102 4.947850 4 C px
315 -4.869268 14 N s 15 4.347927 1 C px
74 4.295220 3 C py 402 4.060690 17 O s
Vector 129 Occ=0.000000D+00 E= 4.336545D-01
MO Center= -2.5D-01, -1.2D+00, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.701872 4 C pz 188 -6.624561 7 C s
289 -5.833401 13 N pz 132 -4.817289 5 C py
15 4.705623 1 C px 46 -4.521423 2 C pz
16 -3.868786 1 C py 103 3.867791 4 C py
44 -3.553648 2 C px 288 -3.429827 13 N py
Vector 130 Occ=0.000000D+00 E= 4.404612D-01
MO Center= 5.1D-01, 1.9D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -37.043147 7 C s 16 24.794323 1 C py
101 15.221908 4 C s 43 -12.094010 2 C s
14 11.357690 1 C s 74 10.566494 3 C py
162 8.350730 6 C pz 17 -7.626111 1 C pz
44 7.524716 2 C px 131 -6.867380 5 C px
Vector 131 Occ=0.000000D+00 E= 4.472943D-01
MO Center= 5.5D-01, -2.5D-02, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 13.384824 2 C px 131 -12.352285 5 C px
160 12.238420 6 C px 287 -9.457788 13 N px
73 -8.968048 3 C px 102 8.801595 4 C px
188 -7.312260 7 C s 74 7.120699 3 C py
257 6.214251 12 N s 15 -5.649452 1 C px
Vector 132 Occ=0.000000D+00 E= 4.480631D-01
MO Center= 1.6D-01, 5.7D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -21.175714 1 C py 161 9.091714 6 C py
101 -7.926678 4 C s 17 7.195026 1 C pz
216 5.358256 9 H s 43 5.223540 2 C s
132 -5.098552 5 C py 217 5.000652 9 H s
191 -4.871704 7 C pz 131 4.716010 5 C px
Vector 133 Occ=0.000000D+00 E= 4.520084D-01
MO Center= -5.2D-01, 7.8D-02, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.391722 7 C s 16 17.021147 1 C py
101 10.958064 4 C s 74 9.557252 3 C py
14 8.376415 1 C s 72 8.166377 3 C s
286 -7.243940 13 N s 104 -5.600510 4 C pz
43 -5.302529 2 C s 160 5.193670 6 C px
Vector 134 Occ=0.000000D+00 E= 4.522208D-01
MO Center= -3.3D-01, 1.3D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.376147 7 C s 317 -8.912022 14 N py
15 8.611424 1 C px 259 7.895071 12 N py
44 -7.864921 2 C px 132 -7.787672 5 C py
344 7.522382 15 O s 161 7.482638 6 C py
14 -7.148032 1 C s 373 -6.936486 16 O s
Vector 135 Occ=0.000000D+00 E= 4.561882D-01
MO Center= 7.9D-01, 3.1D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.223611 7 C s 45 12.929562 2 C py
14 12.365524 1 C s 160 -10.984510 6 C px
101 10.643057 4 C s 15 10.487127 1 C px
16 10.364273 1 C py 316 8.815906 14 N px
17 -7.808000 1 C pz 43 -6.853577 2 C s
Vector 136 Occ=0.000000D+00 E= 4.586149D-01
MO Center= -2.8D-01, -6.8D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -8.973329 2 C px 15 5.904151 1 C px
160 -5.842022 6 C px 45 5.106848 2 C py
162 -4.562294 6 C pz 46 -4.532765 2 C pz
73 4.503077 3 C px 188 4.377874 7 C s
72 -4.252257 3 C s 288 4.194122 13 N py
Vector 137 Occ=0.000000D+00 E= 4.704733D-01
MO Center= -4.8D-01, 8.5D-01, -9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -15.645351 2 C py 46 11.929148 2 C pz
103 -11.599114 4 C py 74 10.732878 3 C py
17 -10.066315 1 C pz 161 -9.469244 6 C py
132 8.430854 5 C py 257 8.177975 12 N s
191 8.013631 7 C pz 16 7.758146 1 C py
Vector 138 Occ=0.000000D+00 E= 4.712857D-01
MO Center= 2.9D-01, 1.7D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.585188 7 C s 16 -14.497975 1 C py
101 -10.371332 4 C s 14 -7.957876 1 C s
45 -6.254225 2 C py 72 -5.469760 3 C s
75 5.383904 3 C pz 43 5.383571 2 C s
316 5.225976 14 N px 97 4.925191 4 C s
Vector 139 Occ=0.000000D+00 E= 4.766332D-01
MO Center= 1.7D-02, -4.3D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.212834 7 C s 16 11.129183 1 C py
14 8.014136 1 C s 101 7.480039 4 C s
44 7.139738 2 C px 316 6.730184 14 N px
74 6.426482 3 C py 132 6.284968 5 C py
257 6.252800 12 N s 43 -5.964436 2 C s
Vector 140 Occ=0.000000D+00 E= 4.803139D-01
MO Center= 3.3D-01, -7.2D-01, -9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.835593 4 C py 132 -16.377811 5 C py
161 14.137095 6 C py 74 -11.613430 3 C py
317 -10.146507 14 N py 45 8.453006 2 C py
288 -7.376526 13 N py 259 -6.310006 12 N py
489 -5.435546 20 O s 131 -5.307540 5 C px
Vector 141 Occ=0.000000D+00 E= 4.884459D-01
MO Center= -3.6D-01, 1.6D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.792335 1 C px 45 -8.609648 2 C py
317 -8.421820 14 N py 259 8.285815 12 N py
257 7.767396 12 N s 161 7.447871 6 C py
373 -5.716859 16 O s 102 -5.351225 4 C px
74 5.156769 3 C py 287 5.002389 13 N px
Vector 142 Occ=0.000000D+00 E= 4.922601D-01
MO Center= 2.0D-01, -1.1D+00, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -13.143514 4 C py 288 9.933918 13 N py
74 7.874332 3 C py 132 7.113714 5 C py
44 7.104315 2 C px 431 6.934159 18 O s
317 6.636021 14 N py 257 -6.514559 12 N s
97 -6.326001 4 C s 188 -5.800725 7 C s
Vector 143 Occ=0.000000D+00 E= 4.988348D-01
MO Center= -9.1D-01, 1.0D+00, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -11.047889 1 C px 188 10.824557 7 C s
160 8.631526 6 C px 402 7.473387 17 O s
287 -6.636261 13 N px 191 6.311346 7 C pz
44 6.216709 2 C px 259 -6.167473 12 N py
102 6.121647 4 C px 10 -5.968138 1 C s
Vector 144 Occ=0.000000D+00 E= 5.024702D-01
MO Center= 5.4D-02, -1.1D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.541181 2 C px 287 -12.199208 13 N px
74 10.823696 3 C py 102 10.236781 4 C px
73 -9.208057 3 C px 15 -7.976602 1 C px
431 -6.694269 18 O s 315 6.619525 14 N s
402 6.427480 17 O s 160 5.958280 6 C px
center of mass
--------------
x = 0.05734452 y = -0.02544655 z = 0.03532605
moments of inertia (a.u.)
------------------
3799.718327985197 -132.728121257629 -667.639172446633
-132.728121257629 3567.558499711085 194.497981755355
-667.639172446633 194.497981755355 6617.965451434256
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.374772 -3.224474 -3.224474 6.074175
1 0 1 0 0.836994 -0.995875 -0.995875 2.828745
1 0 0 1 -0.215594 -1.285147 -1.285147 2.354700
2 2 0 0 -104.214754 -864.108745 -864.108745 1624.002736
2 1 1 0 0.148287 -37.071573 -37.071573 74.291433
2 1 0 1 -4.998855 -174.047356 -174.047356 343.095856
2 0 2 0 -102.524518 -938.758189 -938.758189 1774.991860
2 0 1 1 -0.123507 50.965813 50.965813 -102.055134
2 0 0 2 -75.125021 -136.868638 -136.868638 198.612255
Line search:
step= 1.00 grad=-1.2D-07 hess=-5.2D-07 energy= -960.261443 mode=accept
new step= 1.00 predicted energy= -960.261443
--------
Step 39
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.21040614 1.37005686 -0.04667159
2 C 6.0000 -0.99150708 0.69704340 -0.19009772
3 C 6.0000 -1.13749340 -0.78907926 -0.35280974
4 C 6.0000 0.06211279 -1.46599313 0.19167535
5 C 6.0000 1.23605143 -0.82756321 0.39042272
6 C 6.0000 1.34922218 0.56573396 0.22951501
7 C 6.0000 0.33129399 2.84501676 -0.29165994
8 H 1.0000 1.27967514 3.05967723 -0.77672979
9 H 1.0000 0.32517791 3.40236596 0.64572767
10 H 1.0000 -0.49697480 3.20410698 -0.89376081
11 H 1.0000 2.09754447 -1.38485930 0.72530832
12 N 7.0000 -2.22126959 1.38117990 -0.33669462
13 N 7.0000 -0.03851141 -2.85586607 0.50291392
14 N 7.0000 2.64449621 1.10303731 0.46694491
15 O 8.0000 -3.16584513 0.74499157 -0.83203780
16 O 8.0000 -2.35496436 2.54136341 0.04864715
17 O 8.0000 0.96774461 -3.46613336 0.85489654
18 O 8.0000 -1.14485571 -3.37904335 0.41671353
19 O 8.0000 2.77623366 2.30607433 0.69720393
20 O 8.0000 3.60408683 0.32996597 0.45953287
21 O 8.0000 -1.28984257 -1.15366894 -1.73056460
22 H 1.0000 -2.15912368 -0.81595999 -1.96949691
23 H 1.0000 -2.02596531 -1.12657072 0.18547841
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7814546417
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0741749623 2.8287450252 2.3547001693
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261443132079
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000017 -0.000014 0.000020
2 C -1.873677 1.317221 -0.359233 0.000007 0.000005 0.000014
3 C -2.149551 -1.491144 -0.666714 0.000005 -0.000002 -0.000004
4 C 0.117376 -2.770325 0.362214 0.000011 -0.000004 -0.000015
5 C 2.335799 -1.563868 0.737792 0.000001 0.000020 -0.000025
6 C 2.549660 1.069082 0.433720 0.000009 -0.000001 -0.000025
7 C 0.626055 5.376302 -0.551157 -0.000005 0.000013 0.000015
8 H 2.418235 5.781952 -1.467806 -0.000013 -0.000002 0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000012 -0.000013
10 H -0.939146 6.054884 -1.688963 0.000013 -0.000004 -0.000001
11 H 3.963784 -2.617005 1.370634 0.000005 -0.000004 0.000011
12 N -4.197591 2.610052 -0.636261 0.000036 0.000089 0.000032
13 N -0.072776 -5.396804 0.950370 -0.000092 0.000031 -0.000016
14 N 4.997373 2.084438 0.882398 -0.000052 0.000067 0.000013
15 O -5.982580 1.407830 -1.572323 -0.000043 -0.000028 -0.000015
16 O -4.450237 4.802480 0.091930 0.000005 -0.000051 -0.000015
17 O 1.828772 -6.550042 1.615520 0.000039 -0.000036 0.000017
18 O -2.163464 -6.385466 0.787474 0.000035 0.000004 0.000006
19 O 5.246321 4.357849 1.317524 -0.000002 -0.000041 -0.000014
20 O 6.810737 0.623545 0.868391 0.000038 -0.000028 0.000011
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000003 0.000005
22 H -4.080152 -1.541941 -3.721809 -0.000009 0.000000 -0.000006
23 H -3.828519 -2.128910 0.350503 -0.000004 -0.000005 0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.29 | 1073.98 |
----------------------------------------
| WALL | 0.29 | 1077.31 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 39 -960.26144313 -6.4D-07 0.00006 0.00001 0.00044 0.00180 184603.3
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 1.38496 -0.00001
2 Stretch 1 6 1.42131 -0.00001
3 Stretch 1 7 1.50005 -0.00001
4 Stretch 2 3 1.50211 0.00000
5 Stretch 2 12 1.41487 0.00001
6 Stretch 3 4 1.48112 0.00000
7 Stretch 3 21 1.43330 0.00000
8 Stretch 3 23 1.09226 0.00001
9 Stretch 4 5 1.35101 0.00001
10 Stretch 4 13 1.42784 0.00000
11 Stretch 5 6 1.40712 -0.00001
12 Stretch 5 11 1.07930 0.00001
13 Stretch 6 14 1.42225 -0.00001
14 Stretch 7 8 1.08665 -0.00001
15 Stretch 7 9 1.09058 -0.00002
16 Stretch 7 10 1.08513 -0.00001
17 Stretch 12 15 1.24190 0.00005
18 Stretch 12 16 1.22979 -0.00005
19 Stretch 13 17 1.22836 0.00006
20 Stretch 13 18 1.22684 -0.00003
21 Stretch 14 19 1.23194 -0.00004
22 Stretch 14 20 1.23228 0.00005
23 Stretch 21 22 0.96270 0.00001
24 Bend 1 2 3 125.19290 0.00000
25 Bend 1 2 12 122.00916 0.00000
26 Bend 1 6 5 121.20653 0.00000
27 Bend 1 6 14 123.25461 -0.00001
28 Bend 1 7 8 109.72345 0.00000
29 Bend 1 7 9 111.20333 0.00000
30 Bend 1 7 10 110.76241 0.00000
31 Bend 2 1 6 116.13404 0.00001
32 Bend 2 1 7 122.06237 -0.00001
33 Bend 2 3 4 109.48898 -0.00001
34 Bend 2 3 21 111.47638 0.00000
35 Bend 2 3 23 109.35168 0.00000
36 Bend 2 12 15 117.04613 0.00000
37 Bend 2 12 16 121.21092 0.00000
38 Bend 3 2 12 112.50044 0.00000
39 Bend 3 4 5 122.81198 0.00000
40 Bend 3 4 13 117.89981 -0.00001
41 Bend 3 21 22 104.20069 0.00001
42 Bend 4 3 21 108.85686 0.00000
43 Bend 4 3 23 109.65971 0.00000
44 Bend 4 5 6 121.39806 0.00000
45 Bend 4 5 11 119.68418 0.00000
46 Bend 4 13 17 119.23106 0.00000
47 Bend 4 13 18 117.60263 0.00001
48 Bend 5 4 13 119.28539 0.00001
49 Bend 5 6 14 115.35529 0.00001
50 Bend 6 1 7 121.57428 0.00000
51 Bend 6 5 11 118.85282 0.00000
52 Bend 6 14 19 119.83545 0.00000
53 Bend 6 14 20 118.11108 0.00000
54 Bend 8 7 9 106.71583 0.00000
55 Bend 8 7 10 110.67776 0.00000
56 Bend 9 7 10 107.66943 0.00000
57 Bend 15 12 16 121.70631 0.00000
58 Bend 17 13 18 123.16131 -0.00001
59 Bend 19 14 20 122.03832 0.00000
60 Bend 21 3 23 107.97874 0.00000
61 Torsion 1 2 3 4 22.61816 0.00000
62 Torsion 1 2 3 21 -97.89033 0.00000
63 Torsion 1 2 3 23 142.78661 0.00000
64 Torsion 1 2 12 15 159.91089 0.00000
65 Torsion 1 2 12 16 -22.25431 0.00000
66 Torsion 1 6 5 4 4.96083 0.00000
67 Torsion 1 6 5 11 -172.09852 0.00001
68 Torsion 1 6 14 19 14.13501 -0.00001
69 Torsion 1 6 14 20 -167.25197 -0.00001
70 Torsion 2 1 6 5 -2.10275 0.00000
71 Torsion 2 1 6 14 -176.94770 0.00001
72 Torsion 2 1 7 8 -141.92903 0.00000
73 Torsion 2 1 7 9 100.24287 0.00000
74 Torsion 2 1 7 10 -19.44333 0.00000
75 Torsion 2 3 4 5 -19.09672 0.00000
76 Torsion 2 3 4 13 161.51924 0.00000
77 Torsion 2 3 21 22 -69.07215 0.00000
78 Torsion 3 2 1 6 -13.01676 0.00000
79 Torsion 3 2 1 7 161.56021 0.00000
80 Torsion 3 2 12 15 -14.12844 0.00000
81 Torsion 3 2 12 16 163.70636 0.00000
82 Torsion 3 4 5 6 7.18770 0.00000
83 Torsion 3 4 5 11 -175.77698 0.00000
84 Torsion 3 4 13 17 174.27217 0.00000
85 Torsion 3 4 13 18 -6.51518 0.00000
86 Torsion 4 3 2 12 -163.56763 0.00000
87 Torsion 4 3 21 22 170.04908 0.00000
88 Torsion 4 5 6 14 -179.80865 -0.00001
89 Torsion 5 4 3 21 102.99427 0.00000
90 Torsion 5 4 3 23 -139.07675 0.00000
91 Torsion 5 4 13 17 -5.13428 0.00000
92 Torsion 5 4 13 18 174.07836 0.00000
93 Torsion 5 6 1 7 -176.70840 0.00000
94 Torsion 5 6 14 19 -160.98652 0.00000
95 Torsion 5 6 14 20 17.62650 0.00000
96 Torsion 6 1 2 12 173.72527 0.00000
97 Torsion 6 1 7 8 32.35543 0.00000
98 Torsion 6 1 7 9 -85.47266 0.00000
99 Torsion 6 1 7 10 154.84114 0.00000
100 Torsion 6 5 4 13 -173.43644 0.00001
101 Torsion 7 1 2 12 -11.69776 0.00000
102 Torsion 7 1 6 14 8.44666 0.00000
103 Torsion 11 5 4 13 3.59888 0.00000
104 Torsion 11 5 6 14 3.13200 0.00000
105 Torsion 12 2 3 21 75.92387 0.00000
106 Torsion 12 2 3 23 -43.39918 0.00000
107 Torsion 13 4 3 21 -76.38976 0.00000
108 Torsion 13 4 3 23 41.53922 0.00000
109 Torsion 22 21 3 23 51.06307 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 39 -960.26144313 -6.4D-07 0.00006 0.00001 0.00044 0.00180 184603.3
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 1.38496 -0.00001
2 Stretch 1 6 1.42131 -0.00001
3 Stretch 1 7 1.50005 -0.00001
4 Stretch 2 3 1.50211 0.00000
5 Stretch 2 12 1.41487 0.00001
6 Stretch 3 4 1.48112 0.00000
7 Stretch 3 21 1.43330 0.00000
8 Stretch 3 23 1.09226 0.00001
9 Stretch 4 5 1.35101 0.00001
10 Stretch 4 13 1.42784 0.00000
11 Stretch 5 6 1.40712 -0.00001
12 Stretch 5 11 1.07930 0.00001
13 Stretch 6 14 1.42225 -0.00001
14 Stretch 7 8 1.08665 -0.00001
15 Stretch 7 9 1.09058 -0.00002
16 Stretch 7 10 1.08513 -0.00001
17 Stretch 12 15 1.24190 0.00005
18 Stretch 12 16 1.22979 -0.00005
19 Stretch 13 17 1.22836 0.00006
20 Stretch 13 18 1.22684 -0.00003
21 Stretch 14 19 1.23194 -0.00004
22 Stretch 14 20 1.23228 0.00005
23 Stretch 21 22 0.96270 0.00001
24 Bend 1 2 3 125.19290 0.00000
25 Bend 1 2 12 122.00916 0.00000
26 Bend 1 6 5 121.20653 0.00000
27 Bend 1 6 14 123.25461 -0.00001
28 Bend 1 7 8 109.72345 0.00000
29 Bend 1 7 9 111.20333 0.00000
30 Bend 1 7 10 110.76241 0.00000
31 Bend 2 1 6 116.13404 0.00001
32 Bend 2 1 7 122.06237 -0.00001
33 Bend 2 3 4 109.48898 -0.00001
34 Bend 2 3 21 111.47638 0.00000
35 Bend 2 3 23 109.35168 0.00000
36 Bend 2 12 15 117.04613 0.00000
37 Bend 2 12 16 121.21092 0.00000
38 Bend 3 2 12 112.50044 0.00000
39 Bend 3 4 5 122.81198 0.00000
40 Bend 3 4 13 117.89981 -0.00001
41 Bend 3 21 22 104.20069 0.00001
42 Bend 4 3 21 108.85686 0.00000
43 Bend 4 3 23 109.65971 0.00000
44 Bend 4 5 6 121.39806 0.00000
45 Bend 4 5 11 119.68418 0.00000
46 Bend 4 13 17 119.23106 0.00000
47 Bend 4 13 18 117.60263 0.00001
48 Bend 5 4 13 119.28539 0.00001
49 Bend 5 6 14 115.35529 0.00001
50 Bend 6 1 7 121.57428 0.00000
51 Bend 6 5 11 118.85282 0.00000
52 Bend 6 14 19 119.83545 0.00000
53 Bend 6 14 20 118.11108 0.00000
54 Bend 8 7 9 106.71583 0.00000
55 Bend 8 7 10 110.67776 0.00000
56 Bend 9 7 10 107.66943 0.00000
57 Bend 15 12 16 121.70631 0.00000
58 Bend 17 13 18 123.16131 -0.00001
59 Bend 19 14 20 122.03832 0.00000
60 Bend 21 3 23 107.97874 0.00000
61 Torsion 1 2 3 4 22.61816 0.00000
62 Torsion 1 2 3 21 -97.89033 0.00000
63 Torsion 1 2 3 23 142.78661 0.00000
64 Torsion 1 2 12 15 159.91089 0.00000
65 Torsion 1 2 12 16 -22.25431 0.00000
66 Torsion 1 6 5 4 4.96083 0.00000
67 Torsion 1 6 5 11 -172.09852 0.00001
68 Torsion 1 6 14 19 14.13501 -0.00001
69 Torsion 1 6 14 20 -167.25197 -0.00001
70 Torsion 2 1 6 5 -2.10275 0.00000
71 Torsion 2 1 6 14 -176.94770 0.00001
72 Torsion 2 1 7 8 -141.92903 0.00000
73 Torsion 2 1 7 9 100.24287 0.00000
74 Torsion 2 1 7 10 -19.44333 0.00000
75 Torsion 2 3 4 5 -19.09672 0.00000
76 Torsion 2 3 4 13 161.51924 0.00000
77 Torsion 2 3 21 22 -69.07215 0.00000
78 Torsion 3 2 1 6 -13.01676 0.00000
79 Torsion 3 2 1 7 161.56021 0.00000
80 Torsion 3 2 12 15 -14.12844 0.00000
81 Torsion 3 2 12 16 163.70636 0.00000
82 Torsion 3 4 5 6 7.18770 0.00000
83 Torsion 3 4 5 11 -175.77698 0.00000
84 Torsion 3 4 13 17 174.27217 0.00000
85 Torsion 3 4 13 18 -6.51518 0.00000
86 Torsion 4 3 2 12 -163.56763 0.00000
87 Torsion 4 3 21 22 170.04908 0.00000
88 Torsion 4 5 6 14 -179.80865 -0.00001
89 Torsion 5 4 3 21 102.99427 0.00000
90 Torsion 5 4 3 23 -139.07675 0.00000
91 Torsion 5 4 13 17 -5.13428 0.00000
92 Torsion 5 4 13 18 174.07836 0.00000
93 Torsion 5 6 1 7 -176.70840 0.00000
94 Torsion 5 6 14 19 -160.98652 0.00000
95 Torsion 5 6 14 20 17.62650 0.00000
96 Torsion 6 1 2 12 173.72527 0.00000
97 Torsion 6 1 7 8 32.35543 0.00000
98 Torsion 6 1 7 9 -85.47266 0.00000
99 Torsion 6 1 7 10 154.84114 0.00000
100 Torsion 6 5 4 13 -173.43644 0.00001
101 Torsion 7 1 2 12 -11.69776 0.00000
102 Torsion 7 1 6 14 8.44666 0.00000
103 Torsion 11 5 4 13 3.59888 0.00000
104 Torsion 11 5 6 14 3.13200 0.00000
105 Torsion 12 2 3 21 75.92387 0.00000
106 Torsion 12 2 3 23 -43.39918 0.00000
107 Torsion 13 4 3 21 -76.38976 0.00000
108 Torsion 13 4 3 23 41.53922 0.00000
109 Torsion 22 21 3 23 51.06307 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.21040614 1.37005686 -0.04667159
2 C 6.0000 -0.99150708 0.69704340 -0.19009772
3 C 6.0000 -1.13749340 -0.78907926 -0.35280974
4 C 6.0000 0.06211279 -1.46599313 0.19167535
5 C 6.0000 1.23605143 -0.82756321 0.39042272
6 C 6.0000 1.34922218 0.56573396 0.22951501
7 C 6.0000 0.33129399 2.84501676 -0.29165994
8 H 1.0000 1.27967514 3.05967723 -0.77672979
9 H 1.0000 0.32517791 3.40236596 0.64572767
10 H 1.0000 -0.49697480 3.20410698 -0.89376081
11 H 1.0000 2.09754447 -1.38485930 0.72530832
12 N 7.0000 -2.22126959 1.38117990 -0.33669462
13 N 7.0000 -0.03851141 -2.85586607 0.50291392
14 N 7.0000 2.64449621 1.10303731 0.46694491
15 O 8.0000 -3.16584513 0.74499157 -0.83203780
16 O 8.0000 -2.35496436 2.54136341 0.04864715
17 O 8.0000 0.96774461 -3.46613336 0.85489654
18 O 8.0000 -1.14485571 -3.37904335 0.41671353
19 O 8.0000 2.77623366 2.30607433 0.69720393
20 O 8.0000 3.60408683 0.32996597 0.45953287
21 O 8.0000 -1.28984257 -1.15366894 -1.73056460
22 H 1.0000 -2.15912368 -0.81595999 -1.96949691
23 H 1.0000 -2.02596531 -1.12657072 0.18547841
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1272.7814546417
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0741749623 2.8287450252 2.3547001693
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 1.38496 -0.15364
2 Stretch 1 6 1.42131 0.04084
3 Stretch 1 7 1.50005 -0.02586
4 Stretch 2 3 1.50211 0.12796
5 Stretch 2 12 1.41487 -0.04057
6 Stretch 3 4 1.48112 -0.00793
7 Stretch 3 21 1.43330 0.07346
8 Stretch 3 23 1.09226 0.00459
9 Stretch 4 5 1.35101 0.00932
10 Stretch 4 13 1.42784 -0.01059
11 Stretch 5 6 1.40712 -0.07820
12 Stretch 5 11 1.07930 -0.00569
13 Stretch 6 14 1.42225 -0.02772
14 Stretch 7 8 1.08665 -0.02382
15 Stretch 7 9 1.09058 -0.01974
16 Stretch 7 10 1.08513 -0.00917
17 Stretch 12 15 1.24190 0.04684
18 Stretch 12 16 1.22979 0.03990
19 Stretch 13 17 1.22836 0.03341
20 Stretch 13 18 1.22684 0.03278
21 Stretch 14 19 1.23194 0.03963
22 Stretch 14 20 1.23228 0.03789
23 Stretch 21 22 0.96270 -0.00634
24 Bend 1 2 3 125.19290 5.91651
25 Bend 1 2 12 122.00916 -0.40449
26 Bend 1 6 5 121.20653 2.22112
27 Bend 1 6 14 123.25461 -0.73171
28 Bend 1 7 8 109.72345 0.82469
29 Bend 1 7 9 111.20333 0.94674
30 Bend 1 7 10 110.76241 -7.20450
31 Bend 2 1 6 116.13404 -2.94804
32 Bend 2 1 7 122.06237 0.55236
33 Bend 2 3 4 109.48898 -10.48053
34 Bend 2 3 21 111.47638 -3.37622
35 Bend 2 3 23 109.35168 3.98961
36 Bend 2 12 15 117.04613 -3.06951
37 Bend 2 12 16 121.21092 0.27104
38 Bend 3 2 12 112.50044 -5.69453
39 Bend 3 4 5 122.81198 2.72045
40 Bend 3 4 13 117.89981 -1.89572
41 Bend 3 21 22 104.20069 -19.78160
42 Bend 4 3 21 108.85686 -4.26035
43 Bend 4 3 23 109.65971 1.66597
44 Bend 4 5 6 121.39806 -0.96385
45 Bend 4 5 11 119.68418 0.60085
46 Bend 4 13 17 119.23106 -1.38862
47 Bend 4 13 18 117.60263 -2.65765
48 Bend 5 4 13 119.28539 -0.81981
49 Bend 5 6 14 115.35529 -1.66473
50 Bend 6 1 7 121.57428 2.20492
51 Bend 6 5 11 118.85282 0.30550
52 Bend 6 14 19 119.83545 -2.04513
53 Bend 6 14 20 118.11108 -1.49532
54 Bend 8 7 9 106.71583 -3.80891
55 Bend 8 7 10 110.67776 8.93367
56 Bend 9 7 10 107.66943 0.58457
57 Bend 15 12 16 121.70631 3.63346
58 Bend 17 13 18 123.16131 4.05095
59 Bend 19 14 20 122.03832 3.55685
60 Bend 21 3 23 107.97874 17.32155
61 Torsion 1 2 3 4 22.61816 17.21273
62 Torsion 1 2 3 21 -97.89033 36.74973
63 Torsion 1 2 3 23 142.78661 15.49535
64 Torsion 1 2 12 15 159.91089 -20.75582
65 Torsion 1 2 12 16 -22.25431 -12.02815
66 Torsion 1 6 5 4 4.96083 3.43637
67 Torsion 1 6 5 11 -172.09852 7.37984
68 Torsion 1 6 14 19 14.13501 10.02314
69 Torsion 1 6 14 20 -167.25197 10.71108
70 Torsion 2 1 6 5 -2.10275 -3.82853
71 Torsion 2 1 6 14 -176.94770 2.40379
72 Torsion 2 1 7 8 -141.92903 -20.21564
73 Torsion 2 1 7 9 100.24287 -16.61981
74 Torsion 2 1 7 10 -19.44333 -12.90357
75 Torsion 2 3 4 5 -19.09672 -16.86322
76 Torsion 2 3 4 13 161.51924 -15.23682
77 Torsion 2 3 21 22 -69.07215 -76.51605
78 Torsion 3 2 1 6 -13.01676 -7.78492
79 Torsion 3 2 1 7 161.56021 -10.93507
80 Torsion 3 2 12 15 -14.12844 -10.86499
81 Torsion 3 2 12 16 163.70636 -2.13733
82 Torsion 3 4 5 6 7.18770 8.59688
83 Torsion 3 4 5 11 -175.77698 4.62420
84 Torsion 3 4 13 17 174.27217 -5.54699
85 Torsion 3 4 13 18 -6.51518 -5.19233
86 Torsion 4 3 2 12 -163.56763 7.22344
87 Torsion 4 3 21 22 170.04908 -54.61532
88 Torsion 4 5 6 14 -179.80865 -2.33579
89 Torsion 5 4 3 21 102.99427 -35.45729
90 Torsion 5 4 3 23 -139.07675 -16.25762
91 Torsion 5 4 13 17 -5.13428 -3.94285
92 Torsion 5 4 13 18 174.07836 -3.58820
93 Torsion 5 6 1 7 -176.70840 -0.65767
94 Torsion 5 6 14 19 -160.98652 15.95941
95 Torsion 5 6 14 20 17.62650 16.64734
96 Torsion 6 1 2 12 173.72527 2.92822
97 Torsion 6 1 7 8 32.35543 -23.65190
98 Torsion 6 1 7 9 -85.47266 -20.05607
99 Torsion 6 1 7 10 154.84114 -16.33983
100 Torsion 6 5 4 13 -173.43644 6.95915
101 Torsion 7 1 2 12 -11.69776 -0.22193
102 Torsion 7 1 6 14 8.44666 5.57466
103 Torsion 11 5 4 13 3.59888 2.98647
104 Torsion 11 5 6 14 3.13200 1.60768
105 Torsion 12 2 3 21 75.92387 26.76044
106 Torsion 12 2 3 23 -43.39918 5.50606
107 Torsion 13 4 3 21 -76.38976 -33.83088
108 Torsion 13 4 3 23 41.53922 -14.63121
109 Torsion 22 21 3 23 51.06307 -63.67557
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.61719 | 1.38496
3 C | 2 C | 2.83858 | 1.50211
4 C | 3 C | 2.79892 | 1.48113
5 C | 4 C | 2.55304 | 1.35101
6 C | 1 C | 2.68588 | 1.42131
6 C | 5 C | 2.65906 | 1.40712
7 C | 1 C | 2.83468 | 1.50005
8 H | 7 C | 2.05346 | 1.08665
9 H | 7 C | 2.06090 | 1.09058
10 H | 7 C | 2.05059 | 1.08513
11 H | 5 C | 2.03959 | 1.07930
12 N | 2 C | 2.67371 | 1.41487
13 N | 4 C | 2.69824 | 1.42785
14 N | 6 C | 2.68767 | 1.42225
15 O | 12 N | 2.34686 | 1.24190
16 O | 12 N | 2.32397 | 1.22979
17 O | 13 N | 2.32126 | 1.22836
18 O | 13 N | 2.31840 | 1.22684
19 O | 14 N | 2.32803 | 1.23194
20 O | 14 N | 2.32867 | 1.23228
21 O | 3 C | 2.70854 | 1.43330
22 H | 21 O | 1.81923 | 0.96270
23 H | 3 C | 2.06408 | 1.09226
------------------------------------------------------------------------------
number of included internuclear distances: 23
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 116.13
2 C | 1 C | 7 C | 122.06
6 C | 1 C | 7 C | 121.57
1 C | 2 C | 3 C | 125.19
1 C | 2 C | 12 N | 122.01
3 C | 2 C | 12 N | 112.50
2 C | 3 C | 4 C | 109.49
2 C | 3 C | 21 O | 111.48
2 C | 3 C | 23 H | 109.35
4 C | 3 C | 21 O | 108.86
4 C | 3 C | 23 H | 109.66
21 O | 3 C | 23 H | 107.98
3 C | 4 C | 5 C | 122.81
3 C | 4 C | 13 N | 117.90
5 C | 4 C | 13 N | 119.29
4 C | 5 C | 6 C | 121.40
4 C | 5 C | 11 H | 119.68
6 C | 5 C | 11 H | 118.85
1 C | 6 C | 5 C | 121.21
1 C | 6 C | 14 N | 123.25
5 C | 6 C | 14 N | 115.36
1 C | 7 C | 8 H | 109.72
1 C | 7 C | 9 H | 111.20
1 C | 7 C | 10 H | 110.76
8 H | 7 C | 9 H | 106.72
8 H | 7 C | 10 H | 110.68
9 H | 7 C | 10 H | 107.67
2 C | 12 N | 15 O | 117.05
2 C | 12 N | 16 O | 121.21
15 O | 12 N | 16 O | 121.71
4 C | 13 N | 17 O | 119.23
4 C | 13 N | 18 O | 117.60
17 O | 13 N | 18 O | 123.16
6 C | 14 N | 19 O | 119.84
6 C | 14 N | 20 O | 118.11
19 O | 14 N | 20 O | 122.04
3 C | 21 O | 22 H | 104.20
------------------------------------------------------------------------------
number of included internuclear angles: 37
==============================================================================
Task times cpu: 182954.4s wall: 184601.1s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
The DFT is already converged
Total DFT energy = -960.261443132079
Saving state for dft with suffix hess
/files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 184603.7 date: Sat Dec 3 18:08:09 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92346E-07
Largest S eigenvalue : 5.89798E-06
Time after variat. SCF: 182958.3
Time prior to 1st pass: 182958.3
Total DFT energy = -960.261409729729
One electron energy = -3859.848120158356
Coulomb energy = 1747.033813955349
Exchange-Corr. energy = -120.216804211533
Nuclear repulsion energy = 1272.769700684811
Numeric. integr. density = 125.999951040544
Total iterative time = 1045.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.407610 2.589032 -0.088197 0.006345 0.000305 0.000738
2 C -1.873677 1.317221 -0.359233 0.000000 0.000000 0.000000
3 C -2.149551 -1.491144 -0.666714 0.000000 0.000000 0.000000
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 185961.2 date: Sat Dec 3 18:30:46 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91293E-07
Largest S eigenvalue : 5.87906E-06
Time after variat. SCF: 184305.0
Time prior to 1st pass: 184305.0
Total DFT energy = -960.261409839725
One electron energy = -3859.891396820392
Coulomb energy = 1747.053978559120
Exchange-Corr. energy = -120.217686599887
Nuclear repulsion energy = 1272.793695021433
Numeric. integr. density = 125.999952166204
Total iterative time = 1181.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.387610 2.589032 -0.088197 -0.006319 -0.000425 -0.000691
2 C -1.873677 1.317221 -0.359233 0.000000 0.000000 0.000000
3 C -2.149551 -1.491144 -0.666714 0.000000 0.000000 0.000000
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 187480.0 date: Sat Dec 3 18:56:05 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.94636E-07
Largest S eigenvalue : 5.86724E-06
Time after variat. SCF: 185806.8
Time prior to 1st pass: 185806.8
Total DFT energy = -960.261412486549
One electron energy = -3859.744397781250
Coulomb energy = 1746.981075992299
Exchange-Corr. energy = -120.216511220694
Nuclear repulsion energy = 1272.718420523095
Numeric. integr. density = 125.999951339247
Total iterative time = 1727.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.599032 -0.088197 0.000387 0.006198 -0.000408
2 C -1.873677 1.317221 -0.359233 0.000000 0.000000 0.000000
3 C -2.149551 -1.491144 -0.666714 0.000000 0.000000 0.000000
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 189523.6 date: Sat Dec 3 19:30:09 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.89240E-07
Largest S eigenvalue : 5.90884E-06
Time after variat. SCF: 187833.7
Time prior to 1st pass: 187833.7
Total DFT energy = -960.261412415046
One electron energy = -3859.993931467302
Coulomb energy = 1747.105686779099
Exchange-Corr. energy = -120.217964479395
Nuclear repulsion energy = 1272.844796752552
Numeric. integr. density = 125.999952046834
Total iterative time = 1786.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.579032 -0.088197 -0.000333 -0.006169 0.000439
2 C -1.873677 1.317221 -0.359233 0.000000 0.000000 0.000000
3 C -2.149551 -1.491144 -0.666714 0.000000 0.000000 0.000000
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 191635.5 date: Sat Dec 3 20:05:21 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.97188E-07
Largest S eigenvalue : 5.91376E-06
Time after variat. SCF: 189931.6
Time prior to 1st pass: 189931.7
Total DFT energy = -960.261432277156
One electron energy = -3859.868523305930
Coulomb energy = 1747.043628387099
Exchange-Corr. energy = -120.217004455782
Nuclear repulsion energy = 1272.780467097457
Numeric. integr. density = 125.999950788995
Total iterative time = 1080.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.078197 0.000738 -0.000430 0.002055
2 C -1.873677 1.317221 -0.359233 0.000000 0.000000 0.000000
3 C -2.149551 -1.491144 -0.666714 0.000000 0.000000 0.000000
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 193025.5 date: Sat Dec 3 20:28:31 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.87697E-07
Largest S eigenvalue : 5.86251E-06
Time after variat. SCF: 191308.0
Time prior to 1st pass: 191308.0
Total DFT energy = -960.261432801325
One electron energy = -3859.868971434489
Coulomb energy = 1747.043327060094
Exchange-Corr. energy = -120.217436203764
Nuclear repulsion energy = 1272.781647776834
Numeric. integr. density = 125.999952466013
Total iterative time = 1085.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.098197 -0.000679 0.000409 -0.002013
2 C -1.873677 1.317221 -0.359233 0.000000 0.000000 0.000000
3 C -2.149551 -1.491144 -0.666714 0.000000 0.000000 0.000000
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 194431.4 date: Sat Dec 3 20:51:57 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.86952E-07
Largest S eigenvalue : 5.87247E-06
Time after variat. SCF: 192703.9
Time prior to 1st pass: 192703.9
Total DFT energy = -960.261412417024
One electron energy = -3859.908235144607
Coulomb energy = 1747.065361079083
Exchange-Corr. energy = -120.217314878311
Nuclear repulsion energy = 1272.798776526811
Numeric. integr. density = 125.999952172518
Total iterative time = 1783.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.002550 -0.001200 -0.000150
2 C -1.863677 1.317221 -0.359233 0.006197 0.000894 0.000798
3 C -2.149551 -1.491144 -0.666714 0.000000 0.000000 0.000000
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 196737.2 date: Sat Dec 3 21:30:23 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.96659E-07
Largest S eigenvalue : 5.90433E-06
Time after variat. SCF: 194984.3
Time prior to 1st pass: 194984.3
Total DFT energy = -960.261412541156
One electron energy = -3859.830922565269
Coulomb energy = 1747.021978279456
Exchange-Corr. energy = -120.217137997810
Nuclear repulsion energy = 1272.764669742467
Numeric. integr. density = 125.999951061528
Total iterative time = 1804.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.002515 0.001122 0.000177
2 C -1.883677 1.317221 -0.359233 -0.006179 -0.000793 -0.000767
3 C -2.149551 -1.491144 -0.666714 0.000000 0.000000 0.000000
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 199084.6 date: Sat Dec 3 22:09:30 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.90294E-07
Largest S eigenvalue : 5.91524E-06
Time after variat. SCF: 197313.8
Time prior to 1st pass: 197313.8
Total DFT energy = -960.261411162312
One electron energy = -3859.835571590510
Coulomb energy = 1747.025348805680
Exchange-Corr. energy = -120.217869698138
Nuclear repulsion energy = 1272.766681320655
Numeric. integr. density = 125.999952730668
Total iterative time = 1043.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.001097 -0.001879 -0.000100
2 C -1.873677 1.327221 -0.359233 0.000826 0.005972 0.000480
3 C -2.149551 -1.491144 -0.666714 0.000000 0.000000 0.000000
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 200650.8 date: Sat Dec 3 22:35:36 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.93557E-07
Largest S eigenvalue : 5.86253E-06
Time after variat. SCF: 198867.1
Time prior to 1st pass: 198867.1
Total DFT energy = -960.261413354853
One electron energy = -3859.900841061469
Coulomb energy = 1747.059536373685
Exchange-Corr. energy = -120.216643348823
Nuclear repulsion energy = 1272.796534681753
Numeric. integr. density = 125.999950476878
Total iterative time = 1802.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.001125 0.001843 0.000143
2 C -1.873677 1.307221 -0.359233 -0.000845 -0.006024 -0.000472
3 C -2.149551 -1.491144 -0.666714 0.000000 0.000000 0.000000
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 202975.3 date: Sat Dec 3 23:14:21 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92868E-07
Largest S eigenvalue : 5.93456E-06
Time after variat. SCF: 201171.0
Time prior to 1st pass: 201171.0
Total DFT energy = -960.261434744873
One electron energy = -3859.851259930995
Coulomb energy = 1747.036096077364
Exchange-Corr. energy = -120.217327341082
Nuclear repulsion energy = 1272.771056449840
Numeric. integr. density = 125.999952450883
Total iterative time = 1084.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000272 -0.000226 -0.000551
2 C -1.873677 1.317221 -0.349233 0.000785 0.000473 0.001660
3 C -2.149551 -1.491144 -0.666714 0.000000 0.000000 0.000000
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 204570.5 date: Sat Dec 3 23:40:56 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91198E-07
Largest S eigenvalue : 5.84444E-06
Time after variat. SCF: 202755.6
Time prior to 1st pass: 202755.6
Total DFT energy = -960.261434104622
One electron energy = -3859.886256239078
Coulomb energy = 1747.050941331999
Exchange-Corr. energy = -120.217128334464
Nuclear repulsion energy = 1272.791009136922
Numeric. integr. density = 125.999950929944
Total iterative time = 1044.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000318 0.000191 0.000600
2 C -1.873677 1.317221 -0.369233 -0.000773 -0.000458 -0.001636
3 C -2.149551 -1.491144 -0.666714 0.000000 0.000000 0.000000
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 206135.4 date: Sun Dec 4 00:07:01 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.90623E-07
Largest S eigenvalue : 5.82152E-06
Time after variat. SCF: 204306.5
Time prior to 1st pass: 204306.5
Total DFT energy = -960.261410858902
One electron energy = -3859.986506277240
Coulomb energy = 1747.101366610570
Exchange-Corr. energy = -120.217829462286
Nuclear repulsion energy = 1272.841558270055
Numeric. integr. density = 125.999953379597
Total iterative time = 1065.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000098 -0.000291 0.000032
2 C -1.873677 1.317221 -0.359233 -0.000953 -0.000194 -0.000015
3 C -2.139551 -1.491144 -0.666714 0.006226 -0.000068 -0.000259
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 207875.4 date: Sun Dec 4 00:36:01 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.93244E-07
Largest S eigenvalue : 5.95551E-06
Time after variat. SCF: 206028.5
Time prior to 1st pass: 206028.5
Total DFT energy = -960.261411079856
One electron energy = -3859.752134916615
Coulomb energy = 1746.986129735189
Exchange-Corr. energy = -120.216651894044
Nuclear repulsion energy = 1272.721245995614
Numeric. integr. density = 125.999950093001
Total iterative time = 1084.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000042 0.000265 0.000010
2 C -1.873677 1.317221 -0.359233 0.000959 0.000202 0.000042
3 C -2.159551 -1.491144 -0.666714 -0.006223 0.000004 0.000316
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 209663.6 date: Sun Dec 4 01:05:49 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.90323E-07
Largest S eigenvalue : 5.85554E-06
Time after variat. SCF: 207806.9
Time prior to 1st pass: 207806.9
Total DFT energy = -960.261415718871
One electron energy = -3859.938524164650
Coulomb energy = 1747.078700573032
Exchange-Corr. energy = -120.217679379741
Nuclear repulsion energy = 1272.816087252488
Numeric. integr. density = 125.999948855319
Total iterative time = 1081.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000282 -0.000110 -0.000014
2 C -1.873677 1.317221 -0.359233 -0.000015 -0.001921 -0.000016
3 C -2.149551 -1.481144 -0.666714 -0.000014 0.005100 -0.000518
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 211418.1 date: Sun Dec 4 01:35:03 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.93540E-07
Largest S eigenvalue : 5.92186E-06
Time after variat. SCF: 209545.9
Time prior to 1st pass: 209545.9
Total DFT energy = -960.261416140114
One electron energy = -3859.800548663891
Coulomb energy = 1747.008915265921
Exchange-Corr. energy = -120.216799411100
Nuclear repulsion energy = 1272.747016668957
Numeric. integr. density = 125.999954384309
Total iterative time = 1064.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000331 0.000082 0.000056
2 C -1.873677 1.317221 -0.359233 0.000010 0.001855 0.000033
3 C -2.149551 -1.501144 -0.666714 0.000046 -0.005023 0.000521
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 213152.7 date: Sun Dec 4 02:03:58 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.89213E-07
Largest S eigenvalue : 5.81607E-06
Time after variat. SCF: 211265.2
Time prior to 1st pass: 211265.2
Total DFT energy = -960.261420204500
One electron energy = -3859.844171881115
Coulomb energy = 1747.031685981695
Exchange-Corr. energy = -120.217843984624
Nuclear repulsion energy = 1272.768909679544
Numeric. integr. density = 125.999951971284
Total iterative time = 1067.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000082 -0.000017 0.000032
2 C -1.873677 1.317221 -0.359233 -0.000133 -0.000004 -0.000585
3 C -2.149551 -1.491144 -0.656714 -0.000302 -0.000546 0.004196
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 214923.2 date: Sun Dec 4 02:33:28 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.94556E-07
Largest S eigenvalue : 5.96158E-06
Time after variat. SCF: 213024.7
Time prior to 1st pass: 213024.8
Total DFT energy = -960.261420220537
One electron energy = -3859.894380780587
Coulomb energy = 1747.055673778041
Exchange-Corr. energy = -120.216623212052
Nuclear repulsion energy = 1272.793909994061
Numeric. integr. density = 125.999951367751
Total iterative time = 1085.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000025 -0.000006 0.000011
2 C -1.873677 1.317221 -0.359233 0.000138 0.000019 0.000617
3 C -2.149551 -1.491144 -0.676714 0.000280 0.000505 -0.004302
4 C 0.117376 -2.770325 0.362214 0.000000 0.000000 0.000000
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 216710.8 date: Sun Dec 4 03:03:16 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.90225E-07
Largest S eigenvalue : 5.95522E-06
Time after variat. SCF: 214801.9
Time prior to 1st pass: 214801.9
Total DFT energy = -960.261403013263
One electron energy = -3859.856422523500
Coulomb energy = 1747.038208257874
Exchange-Corr. energy = -120.218235281830
Nuclear repulsion energy = 1272.775046534193
Numeric. integr. density = 125.999951332226
Total iterative time = 1127.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000066 0.000014 -0.000005
2 C -1.873677 1.317221 -0.359233 0.000186 0.000035 0.000059
3 C -2.149551 -1.491144 -0.666714 -0.001850 0.000426 -0.000422
4 C 0.127376 -2.770325 0.362214 0.007514 0.000970 0.001653
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 218630.8 date: Sun Dec 4 03:35:16 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.93560E-07
Largest S eigenvalue : 5.82269E-06
Time after variat. SCF: 216708.2
Time prior to 1st pass: 216708.3
Total DFT energy = -960.261403659203
One electron energy = -3859.882483207805
Coulomb energy = 1747.049267768065
Exchange-Corr. energy = -120.216246710586
Nuclear repulsion energy = 1272.788058491123
Numeric. integr. density = 125.999952067681
Total iterative time = 1024.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000121 -0.000038 0.000048
2 C -1.873677 1.317221 -0.359233 -0.000184 -0.000033 -0.000033
3 C -2.149551 -1.491144 -0.666714 0.001902 -0.000457 0.000433
4 C 0.107376 -2.770325 0.362214 -0.007437 -0.000880 -0.001686
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 220470.8 date: Sun Dec 4 04:05:56 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91288E-07
Largest S eigenvalue : 5.88711E-06
Time after variat. SCF: 218533.5
Time prior to 1st pass: 218533.5
Total DFT energy = -960.261416778088
One electron energy = -3859.938699929723
Coulomb energy = 1747.080890638667
Exchange-Corr. energy = -120.217275748279
Nuclear repulsion energy = 1272.813668261246
Numeric. integr. density = 125.999951384041
Total iterative time = 1788.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000236 0.000063 -0.000053
2 C -1.873677 1.317221 -0.359233 0.000374 -0.000127 0.000083
3 C -2.149551 -1.491144 -0.666714 0.000551 -0.001243 0.000331
4 C 0.117376 -2.760325 0.362214 0.000910 0.005332 -0.000680
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 223125.1 date: Sun Dec 4 04:50:10 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92469E-07
Largest S eigenvalue : 5.88983E-06
Time after variat. SCF: 221149.9
Time prior to 1st pass: 221149.9
Total DFT energy = -960.261416250040
One electron energy = -3859.800389410284
Coulomb energy = 1747.006402134365
Exchange-Corr. energy = -120.217185555197
Nuclear repulsion energy = 1272.749756581077
Numeric. integr. density = 125.999951888718
Total iterative time = 1804.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000281 -0.000091 0.000094
2 C -1.873677 1.317221 -0.359233 -0.000365 0.000134 -0.000054
3 C -2.149551 -1.491144 -0.666714 -0.000530 0.001240 -0.000337
4 C 0.117376 -2.780325 0.362214 -0.000875 -0.005420 0.000676
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 225768.3 date: Sun Dec 4 05:34:14 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92920E-07
Largest S eigenvalue : 5.95620E-06
Time after variat. SCF: 223776.1
Time prior to 1st pass: 223776.1
Total DFT energy = -960.261431710851
One electron energy = -3859.845135987834
Coulomb energy = 1747.031807868257
Exchange-Corr. energy = -120.217515501658
Nuclear repulsion energy = 1272.769411910385
Numeric. integr. density = 125.999951264911
Total iterative time = 1082.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000052 -0.000015 0.000024
2 C -1.873677 1.317221 -0.359233 -0.000012 0.000027 -0.000005
3 C -2.149551 -1.491144 -0.666714 -0.000378 0.000298 -0.000822
4 C 0.117376 -2.770325 0.372214 0.001649 -0.000665 0.002107
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 227644.4 date: Sun Dec 4 06:05:30 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.90934E-07
Largest S eigenvalue : 5.82309E-06
Time after variat. SCF: 225640.1
Time prior to 1st pass: 225640.1
Total DFT energy = -960.261431917166
One electron energy = -3859.892524688684
Coulomb energy = 1747.055238171554
Exchange-Corr. energy = -120.216931478729
Nuclear repulsion energy = 1272.792786078694
Numeric. integr. density = 125.999952117128
Total iterative time = 1047.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000005 -0.000012 0.000018
2 C -1.873677 1.317221 -0.359233 0.000020 -0.000024 0.000033
3 C -2.149551 -1.491144 -0.666714 0.000394 -0.000306 0.000803
4 C 0.117376 -2.770325 0.352214 -0.001655 0.000688 -0.002152
5 C 2.335799 -1.563868 0.737792 0.000000 0.000000 0.000000
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 229505.0 date: Sun Dec 4 06:36:30 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.93556E-07
Largest S eigenvalue : 5.90085E-06
Time after variat. SCF: 227487.9
Time prior to 1st pass: 227487.9
Total DFT energy = -960.261403603796
One electron energy = -3859.716502171195
Coulomb energy = 1746.969622507658
Exchange-Corr. energy = -120.215993586534
Nuclear repulsion energy = 1272.701469646275
Numeric. integr. density = 125.999951865638
Total iterative time = 1086.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000242 0.000235 0.000041
2 C -1.873677 1.317221 -0.359233 -0.000146 0.000059 0.000007
3 C -2.149551 -1.491144 -0.666714 -0.000295 -0.000037 -0.000091
4 C 0.117376 -2.770325 0.362214 -0.003674 -0.001185 -0.000703
5 C 2.345799 -1.563868 0.737792 0.007622 0.000418 0.001572
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 231530.5 date: Sun Dec 4 07:10:16 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.90334E-07
Largest S eigenvalue : 5.87607E-06
Time after variat. SCF: 229503.7
Time prior to 1st pass: 229503.7
Total DFT energy = -960.261403441657
One electron energy = -3860.022730575990
Coulomb energy = 1747.118106293803
Exchange-Corr. energy = -120.218482746157
Nuclear repulsion energy = 1272.861703586688
Numeric. integr. density = 125.999951489404
Total iterative time = 1080.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000185 -0.000259 0.000003
2 C -1.873677 1.317221 -0.359233 0.000149 -0.000055 0.000021
3 C -2.149551 -1.491144 -0.666714 0.000307 0.000034 0.000077
4 C 0.117376 -2.770325 0.362214 0.003793 0.001249 0.000695
5 C 2.325799 -1.563868 0.737792 -0.007647 -0.000494 -0.001605
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 233499.2 date: Sun Dec 4 07:43:04 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.88581E-07
Largest S eigenvalue : 5.89304E-06
Time after variat. SCF: 231457.8
Time prior to 1st pass: 231457.8
Total DFT energy = -960.261406476458
One electron energy = -3859.962073333995
Coulomb energy = 1747.089058343532
Exchange-Corr. energy = -120.217625255918
Nuclear repulsion energy = 1272.829233769922
Numeric. integr. density = 125.999952274746
Total iterative time = 1086.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000503 -0.000367 0.000196
2 C -1.873677 1.317221 -0.359233 -0.000243 0.000013 -0.000005
3 C -2.149551 -1.491144 -0.666714 0.000042 0.000283 -0.000088
4 C 0.117376 -2.770325 0.362214 -0.001053 -0.001449 -0.000178
5 C 2.335799 -1.553868 0.737792 0.000444 0.006919 -0.000771
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 235517.9 date: Sun Dec 4 08:16:43 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.95152E-07
Largest S eigenvalue : 5.88352E-06
Time after variat. SCF: 233467.6
Time prior to 1st pass: 233467.6
Total DFT energy = -960.261407438249
One electron energy = -3859.777543109510
Coulomb energy = 1746.998839444342
Exchange-Corr. energy = -120.216854622200
Nuclear repulsion energy = 1272.734150849119
Numeric. integr. density = 125.999951018455
Total iterative time = 1066.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000466 0.000350 -0.000159
2 C -1.873677 1.317221 -0.359233 0.000242 -0.000009 0.000033
3 C -2.149551 -1.491144 -0.666714 -0.000030 -0.000287 0.000076
4 C 0.117376 -2.770325 0.362214 0.001103 0.001452 0.000155
5 C 2.335799 -1.573868 0.737792 -0.000429 -0.006797 0.000719
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 237519.4 date: Sun Dec 4 08:50:05 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.93988E-07
Largest S eigenvalue : 5.87514E-06
Time after variat. SCF: 235454.2
Time prior to 1st pass: 235454.2
Total DFT energy = -960.261433621353
One electron energy = -3859.814984997388
Coulomb energy = 1747.016363330808
Exchange-Corr. energy = -120.217008364702
Nuclear repulsion energy = 1272.754196409929
Numeric. integr. density = 125.999952365380
Total iterative time = 1083.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000013 0.000067 0.000038
2 C -1.873677 1.317221 -0.359233 0.000028 0.000005 0.000011
3 C -2.149551 -1.491144 -0.666714 -0.000099 -0.000069 0.000030
4 C 0.117376 -2.770325 0.362214 -0.000683 -0.000152 -0.000710
5 C 2.335799 -1.563868 0.747792 0.001608 -0.000720 0.001946
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 239538.2 date: Sun Dec 4 09:23:44 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.90570E-07
Largest S eigenvalue : 5.90302E-06
Time after variat. SCF: 237457.8
Time prior to 1st pass: 237457.8
Total DFT energy = -960.261432663641
One electron energy = -3859.922730563613
Coulomb energy = 1747.070755921824
Exchange-Corr. energy = -120.217431618072
Nuclear repulsion energy = 1272.807973596220
Numeric. integr. density = 125.999951027588
Total iterative time = 1027.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000061 -0.000088 0.000002
2 C -1.873677 1.317221 -0.359233 -0.000024 0.000008 0.000020
3 C -2.149551 -1.491144 -0.666714 0.000102 0.000068 -0.000054
4 C 0.117376 -2.770325 0.362214 0.000702 0.000146 0.000681
5 C 2.335799 -1.563868 0.727792 -0.001572 0.000761 -0.001992
6 C 2.549660 1.069082 0.433720 0.000000 0.000000 0.000000
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 241468.8 date: Sun Dec 4 09:55:54 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.96182E-07
Largest S eigenvalue : 5.88862E-06
Time after variat. SCF: 239373.9
Time prior to 1st pass: 239373.9
Total DFT energy = -960.261414707821
One electron energy = -3859.803501938195
Coulomb energy = 1747.007876234403
Exchange-Corr. energy = -120.217266362807
Nuclear repulsion energy = 1272.751477358777
Numeric. integr. density = 125.999950658114
Total iterative time = 1786.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.001836 0.000843 -0.000294
2 C -1.873677 1.317221 -0.359233 -0.000774 0.000064 -0.000103
3 C -2.149551 -1.491144 -0.666714 0.000003 0.000106 -0.000011
4 C 0.117376 -2.770325 0.362214 -0.000017 -0.000330 0.000023
5 C 2.335799 -1.563868 0.737792 -0.001002 -0.000158 -0.000054
6 C 2.559660 1.069082 0.433720 0.005752 -0.000258 0.000861
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 244214.6 date: Sun Dec 4 10:41:40 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.87780E-07
Largest S eigenvalue : 5.88809E-06
Time after variat. SCF: 242101.5
Time prior to 1st pass: 242101.5
Total DFT energy = -960.261414851545
One electron energy = -3859.935409825412
Coulomb energy = 1747.079272824119
Exchange-Corr. energy = -120.217248673151
Nuclear repulsion energy = 1272.811970822899
Numeric. integr. density = 125.999952730577
Total iterative time = 1803.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.001911 -0.000913 0.000345
2 C -1.873677 1.317221 -0.359233 0.000786 -0.000057 0.000132
3 C -2.149551 -1.491144 -0.666714 0.000011 -0.000107 0.000006
4 C 0.117376 -2.770325 0.362214 0.000038 0.000324 -0.000050
5 C 2.335799 -1.563868 0.737792 0.001004 0.000187 0.000007
6 C 2.539660 1.069082 0.433720 -0.005695 0.000330 -0.000910
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 247034.8 date: Sun Dec 4 11:28:40 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.96125E-07
Largest S eigenvalue : 5.88868E-06
Time after variat. SCF: 244904.0
Time prior to 1st pass: 244904.1
Total DFT energy = -960.261407623000
One electron energy = -3859.851207587081
Coulomb energy = 1747.033273916146
Exchange-Corr. energy = -120.216935486743
Nuclear repulsion energy = 1272.773461534678
Numeric. integr. density = 125.999953732116
Total iterative time = 1068.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000594 -0.001726 0.000187
2 C -1.873677 1.317221 -0.359233 0.000258 0.000211 0.000045
3 C -2.149551 -1.491144 -0.666714 0.000071 -0.000130 0.000037
4 C 0.117376 -2.770325 0.362214 -0.000499 -0.000610 0.000014
5 C 2.335799 -1.563868 0.737792 0.000244 -0.002796 0.000364
6 C 2.549660 1.079082 0.433720 -0.000277 0.006656 -0.000573
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 249105.1 date: Sun Dec 4 12:03:10 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.87463E-07
Largest S eigenvalue : 5.88788E-06
Time after variat. SCF: 246962.8
Time prior to 1st pass: 246962.8
Total DFT energy = -960.261406545990
One electron energy = -3859.887926850780
Coulomb energy = 1747.054312526231
Exchange-Corr. energy = -120.217553614854
Nuclear repulsion energy = 1272.789761393414
Numeric. integr. density = 125.999949709375
Total iterative time = 1064.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000517 0.001693 -0.000138
2 C -1.873677 1.317221 -0.359233 -0.000249 -0.000198 -0.000015
3 C -2.149551 -1.491144 -0.666714 -0.000063 0.000129 -0.000055
4 C 0.117376 -2.770325 0.362214 0.000512 0.000608 -0.000044
5 C 2.335799 -1.563868 0.737792 -0.000215 0.002944 -0.000422
6 C 2.549660 1.059082 0.433720 0.000280 -0.006729 0.000533
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 251131.7 date: Sun Dec 4 12:36:57 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.86829E-07
Largest S eigenvalue : 5.89620E-06
Time after variat. SCF: 248973.0
Time prior to 1st pass: 248973.0
Total DFT energy = -960.261435757178
One electron energy = -3859.864848622449
Coulomb energy = 1747.041969865701
Exchange-Corr. energy = -120.217368538462
Nuclear repulsion energy = 1272.778811538032
Numeric. integr. density = 125.999951219863
Total iterative time = 1081.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000282 0.000210 -0.000639
2 C -1.873677 1.317221 -0.359233 -0.000151 0.000011 0.000090
3 C -2.149551 -1.491144 -0.666714 0.000013 0.000018 -0.000076
4 C 0.117376 -2.770325 0.362214 0.000060 0.000007 0.000075
5 C 2.335799 -1.563868 0.737792 -0.000118 0.000286 -0.000652
6 C 2.549660 1.069082 0.443720 0.000885 -0.000550 0.001393
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 253175.7 date: Sun Dec 4 13:11:01 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.98296E-07
Largest S eigenvalue : 5.88116E-06
Time after variat. SCF: 251001.8
Time prior to 1st pass: 251001.9
Total DFT energy = -960.261435520191
One electron energy = -3859.872599926366
Coulomb energy = 1747.044999464798
Exchange-Corr. energy = -120.217080271800
Nuclear repulsion energy = 1272.783245213177
Numeric. integr. density = 125.999952084496
Total iterative time = 1067.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000330 -0.000236 0.000677
2 C -1.873677 1.317221 -0.359233 0.000165 -0.000002 -0.000062
3 C -2.149551 -1.491144 -0.666714 -0.000001 -0.000019 0.000065
4 C 0.117376 -2.770325 0.362214 -0.000034 -0.000005 -0.000104
5 C 2.335799 -1.563868 0.737792 0.000129 -0.000253 0.000609
6 C 2.549660 1.069082 0.423720 -0.000876 0.000551 -0.001444
7 C 0.626055 5.376302 -0.551157 0.000000 0.000000 0.000000
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 255253.6 date: Sun Dec 4 13:45:39 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.93093E-07
Largest S eigenvalue : 5.89431E-06
Time after variat. SCF: 253063.1
Time prior to 1st pass: 253063.1
Total DFT energy = -960.261412731167
One electron energy = -3859.844741742907
Coulomb energy = 1747.031416113584
Exchange-Corr. energy = -120.217226851271
Nuclear repulsion energy = 1272.769139749429
Numeric. integr. density = 125.999952244406
Total iterative time = 1084.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000873 -0.000095 0.000009
2 C -1.873677 1.317221 -0.359233 0.000053 -0.000290 0.000000
3 C -2.149551 -1.491144 -0.666714 -0.000031 0.000008 -0.000012
4 C 0.117376 -2.770325 0.362214 0.000011 0.000001 -0.000014
5 C 2.335799 -1.563868 0.737792 -0.000048 0.000028 -0.000037
6 C 2.549660 1.069082 0.433720 0.000124 0.000241 -0.000008
7 C 0.636055 5.376302 -0.551157 0.006057 -0.000106 0.000101
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 257342.5 date: Sun Dec 4 14:20:28 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.90775E-07
Largest S eigenvalue : 5.88219E-06
Time after variat. SCF: 255142.7
Time prior to 1st pass: 255142.7
Total DFT energy = -960.261412502608
One electron energy = -3859.894223945133
Coulomb energy = 1747.056220481940
Exchange-Corr. energy = -120.217230667588
Nuclear repulsion energy = 1272.793821628173
Numeric. integr. density = 125.999951038054
Total iterative time = 1044.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000928 0.000064 0.000038
2 C -1.873677 1.317221 -0.359233 -0.000051 0.000295 0.000027
3 C -2.149551 -1.491144 -0.666714 0.000043 -0.000012 -0.000003
4 C 0.117376 -2.770325 0.362214 0.000019 0.000003 -0.000013
5 C 2.335799 -1.563868 0.737792 0.000062 0.000007 -0.000006
6 C 2.549660 1.069082 0.433720 -0.000102 -0.000248 -0.000040
7 C 0.616055 5.376302 -0.551157 -0.006039 0.000163 -0.000179
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 259416.2 date: Sun Dec 4 14:55:01 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91640E-07
Largest S eigenvalue : 5.90842E-06
Time after variat. SCF: 257204.6
Time prior to 1st pass: 257204.6
Total DFT energy = -960.261418016133
One electron energy = -3859.631024475737
Coulomb energy = 1746.925604962202
Exchange-Corr. energy = -120.216875538399
Nuclear repulsion energy = 1272.660877035800
Numeric. integr. density = 125.999950246185
Total iterative time = 1064.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000053 -0.001997 0.000183
2 C -1.873677 1.317221 -0.359233 -0.000195 -0.000180 0.000051
3 C -2.149551 -1.491144 -0.666714 -0.000001 0.000006 0.000007
4 C 0.117376 -2.770325 0.362214 0.000005 -0.000016 -0.000013
5 C 2.335799 -1.563868 0.737792 0.000011 0.000008 -0.000013
6 C 2.549660 1.069082 0.433720 0.000123 -0.000202 0.000053
7 C 0.626055 5.386302 -0.551157 -0.000155 0.004801 0.000093
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 261488.5 date: Sun Dec 4 15:29:34 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92233E-07
Largest S eigenvalue : 5.86694E-06
Time after variat. SCF: 259260.1
Time prior to 1st pass: 259260.1
Total DFT energy = -960.261418358158
One electron energy = -3860.108370195836
Coulomb energy = 1747.162235895282
Exchange-Corr. energy = -120.217576352377
Nuclear repulsion energy = 1272.902292294773
Numeric. integr. density = 125.999953214486
Total iterative time = 1081.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000117 0.002049 -0.000155
2 C -1.873677 1.317221 -0.359233 0.000189 0.000177 -0.000025
3 C -2.149551 -1.491144 -0.666714 0.000013 -0.000011 -0.000022
4 C 0.117376 -2.770325 0.362214 0.000025 0.000020 -0.000014
5 C 2.335799 -1.563868 0.737792 0.000002 0.000023 -0.000030
6 C 2.549660 1.069082 0.433720 -0.000090 0.000192 -0.000099
7 C 0.626055 5.366302 -0.551157 0.000126 -0.004868 -0.000024
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 263572.9 date: Sun Dec 4 16:04:18 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.90855E-07
Largest S eigenvalue : 5.86106E-06
Time after variat. SCF: 261328.7
Time prior to 1st pass: 261328.7
Total DFT energy = -960.261415313787
One electron energy = -3859.916941906182
Coulomb energy = 1747.069203842156
Exchange-Corr. energy = -120.217535647655
Nuclear repulsion energy = 1272.803858397895
Numeric. integr. density = 125.999951585746
Total iterative time = 1085.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000055 0.000309 -0.000739
2 C -1.873677 1.317221 -0.359233 -0.000059 -0.000017 0.000076
3 C -2.149551 -1.491144 -0.666714 -0.000016 -0.000018 0.000059
4 C 0.117376 -2.770325 0.362214 0.000016 0.000004 -0.000016
5 C 2.335799 -1.563868 0.737792 -0.000016 0.000023 0.000019
6 C 2.549660 1.069082 0.433720 0.000017 0.000067 0.000022
7 C 0.626055 5.376302 -0.541157 0.000129 0.000104 0.005492
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 265712.3 date: Sun Dec 4 16:39:58 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.93031E-07
Largest S eigenvalue : 5.91483E-06
Time after variat. SCF: 263452.7
Time prior to 1st pass: 263452.7
Total DFT energy = -960.261415862057
One electron energy = -3859.821321503166
Coulomb energy = 1747.018076561351
Exchange-Corr. energy = -120.216909668790
Nuclear repulsion energy = 1272.758738748548
Numeric. integr. density = 125.999951703643
Total iterative time = 1089.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000005 -0.000342 0.000778
2 C -1.873677 1.317221 -0.359233 0.000051 0.000014 -0.000048
3 C -2.149551 -1.491144 -0.666714 0.000029 0.000018 -0.000071
4 C 0.117376 -2.770325 0.362214 0.000013 0.000001 -0.000011
5 C 2.335799 -1.563868 0.737792 0.000032 0.000017 -0.000063
6 C 2.549660 1.069082 0.433720 0.000022 -0.000081 -0.000065
7 C 0.626055 5.376302 -0.561157 -0.000155 -0.000007 -0.005411
8 H 2.418235 5.781952 -1.467806 0.000000 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 267972.2 date: Sun Dec 4 17:17:37 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91576E-07
Largest S eigenvalue : 5.88778E-06
Time after variat. SCF: 265705.2
Time prior to 1st pass: 265705.2
Total DFT energy = -960.261429119298
One electron energy = -3859.839007839480
Coulomb energy = 1747.027946962736
Exchange-Corr. energy = -120.215646908654
Nuclear repulsion energy = 1272.765278666100
Numeric. integr. density = 125.999952965758
Total iterative time = 1084.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000002 -0.000048 0.000018
2 C -1.873677 1.317221 -0.359233 0.000012 0.000000 0.000022
3 C -2.149551 -1.491144 -0.666714 0.000006 -0.000003 0.000003
4 C 0.117376 -2.770325 0.362214 0.000011 0.000001 -0.000014
5 C 2.335799 -1.563868 0.737792 0.000006 0.000014 -0.000019
6 C 2.549660 1.069082 0.433720 -0.000003 -0.000014 -0.000046
7 C 0.626055 5.376302 -0.551157 -0.002538 -0.000422 0.001106
8 H 2.428235 5.781952 -1.467806 0.002772 0.000478 -0.001159
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 270067.6 date: Sun Dec 4 17:52:33 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92292E-07
Largest S eigenvalue : 5.88879E-06
Time after variat. SCF: 267783.4
Time prior to 1st pass: 267783.4
Total DFT energy = -960.261428588971
One electron energy = -3859.899979110797
Coulomb energy = 1747.059640662575
Exchange-Corr. energy = -120.218815900173
Nuclear repulsion energy = 1272.797725759425
Numeric. integr. density = 125.999950301883
Total iterative time = 1043.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000054 0.000021 0.000027
2 C -1.873677 1.317221 -0.359233 -0.000011 0.000002 0.000005
3 C -2.149551 -1.491144 -0.666714 0.000006 -0.000001 -0.000017
4 C 0.117376 -2.770325 0.362214 0.000020 0.000004 -0.000013
5 C 2.335799 -1.563868 0.737792 0.000007 0.000021 -0.000023
6 C 2.549660 1.069082 0.433720 0.000028 0.000005 -0.000003
7 C 0.626055 5.376302 -0.551157 0.002589 0.000456 -0.001121
8 H 2.408235 5.781952 -1.467806 -0.002843 -0.000494 0.001197
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 272143.7 date: Sun Dec 4 18:27:09 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92170E-07
Largest S eigenvalue : 5.88928E-06
Time after variat. SCF: 269849.8
Time prior to 1st pass: 269849.8
Total DFT energy = -960.261439790892
One electron energy = -3859.832306060204
Coulomb energy = 1747.025509099484
Exchange-Corr. energy = -120.216806613680
Nuclear repulsion energy = 1272.762163783507
Numeric. integr. density = 125.999951422162
Total iterative time = 1083.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000298 -0.000095 0.000173
2 C -1.873677 1.317221 -0.359233 0.000034 -0.000041 0.000021
3 C -2.149551 -1.491144 -0.666714 -0.000004 0.000004 -0.000013
4 C 0.117376 -2.770325 0.362214 0.000013 -0.000003 -0.000014
5 C 2.335799 -1.563868 0.737792 -0.000001 0.000012 -0.000029
6 C 2.549660 1.069082 0.433720 0.000022 0.000012 -0.000027
7 C 0.626055 5.376302 -0.551157 -0.000443 -0.000548 0.000268
8 H 2.418235 5.791952 -1.467806 0.000473 0.000651 -0.000269
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 274240.7 date: Sun Dec 4 19:02:06 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91699E-07
Largest S eigenvalue : 5.88727E-06
Time after variat. SCF: 271934.7
Time prior to 1st pass: 271934.7
Total DFT energy = -960.261439884509
One electron energy = -3859.906586783861
Coulomb energy = 1747.062093618710
Exchange-Corr. energy = -120.217644919078
Nuclear repulsion energy = 1272.800698199719
Numeric. integr. density = 125.999951856453
Total iterative time = 1066.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000345 0.000071 -0.000134
2 C -1.873677 1.317221 -0.359233 -0.000023 0.000047 0.000008
3 C -2.149551 -1.491144 -0.666714 0.000015 -0.000007 0.000002
4 C 0.117376 -2.770325 0.362214 0.000013 0.000000 -0.000013
5 C 2.335799 -1.563868 0.737792 0.000009 0.000026 -0.000017
6 C 2.549660 1.069082 0.433720 -0.000002 -0.000016 -0.000023
7 C 0.626055 5.376302 -0.551157 0.000426 0.000562 -0.000236
8 H 2.418235 5.771952 -1.467806 -0.000486 -0.000649 0.000267
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 276315.5 date: Sun Dec 4 19:36:41 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91717E-07
Largest S eigenvalue : 5.88833E-06
Time after variat. SCF: 273997.2
Time prior to 1st pass: 273997.2
Total DFT energy = -960.261437949513
One electron energy = -3859.898030565345
Coulomb energy = 1747.057864928058
Exchange-Corr. energy = -120.218049735623
Nuclear repulsion energy = 1272.796777423397
Numeric. integr. density = 125.999952233271
Total iterative time = 1064.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000071 -0.000051 -0.000011
2 C -1.873677 1.317221 -0.359233 0.000007 0.000012 0.000016
3 C -2.149551 -1.491144 -0.666714 0.000006 -0.000008 -0.000006
4 C 0.117376 -2.770325 0.362214 0.000012 -0.000001 -0.000012
5 C 2.335799 -1.563868 0.737792 0.000010 0.000029 -0.000020
6 C 2.549660 1.069082 0.433720 -0.000005 -0.000005 -0.000023
7 C 0.626055 5.376302 -0.551157 0.001071 0.000287 -0.000975
8 H 2.418235 5.781952 -1.457806 -0.001189 -0.000272 0.001037
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 278399.1 date: Sun Dec 4 20:11:24 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92150E-07
Largest S eigenvalue : 5.88823E-06
Time after variat. SCF: 276063.2
Time prior to 1st pass: 276063.2
Total DFT energy = -960.261437758488
One electron energy = -3859.840776329809
Coulomb energy = 1747.029654811399
Exchange-Corr. energy = -120.216400258054
Nuclear repulsion energy = 1272.766084017976
Numeric. integr. density = 125.999951073536
Total iterative time = 1085.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000017 0.000030 0.000053
2 C -1.873677 1.317221 -0.359233 0.000002 -0.000006 0.000013
3 C -2.149551 -1.491144 -0.666714 0.000004 0.000004 -0.000008
4 C 0.117376 -2.770325 0.362214 0.000015 0.000000 -0.000015
5 C 2.335799 -1.563868 0.737792 0.000002 0.000010 -0.000024
6 C 2.549660 1.069082 0.433720 0.000026 0.000001 -0.000027
7 C 0.626055 5.376302 -0.551157 -0.001068 -0.000265 0.001007
8 H 2.418235 5.781952 -1.477806 0.001155 0.000267 -0.001040
9 H 0.614497 6.429539 1.220248 0.000000 0.000000 0.000000
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 280543.9 date: Sun Dec 4 20:47:09 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91893E-07
Largest S eigenvalue : 5.88852E-06
Time after variat. SCF: 278195.1
Time prior to 1st pass: 278195.1
Total DFT energy = -960.261441115683
One electron energy = -3859.868611644415
Coulomb energy = 1747.043260103127
Exchange-Corr. energy = -120.217238998857
Nuclear repulsion energy = 1272.781149424463
Numeric. integr. density = 125.999951969084
Total iterative time = 1065.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000005 -0.000039 -0.000007
2 C -1.873677 1.317221 -0.359233 -0.000010 0.000000 0.000023
3 C -2.149551 -1.491144 -0.666714 0.000003 -0.000003 0.000000
4 C 0.117376 -2.770325 0.362214 0.000012 -0.000002 -0.000014
5 C 2.335799 -1.563868 0.737792 0.000001 0.000016 -0.000025
6 C 2.549660 1.069082 0.433720 -0.000003 0.000003 -0.000037
7 C 0.626055 5.376302 -0.551157 -0.000381 0.000025 0.000017
8 H 2.418235 5.781952 -1.467806 -0.000025 0.000148 0.000238
9 H 0.624497 6.429539 1.220248 0.000410 -0.000011 -0.000022
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 282633.1 date: Sun Dec 4 21:21:58 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91977E-07
Largest S eigenvalue : 5.88803E-06
Time after variat. SCF: 280270.6
Time prior to 1st pass: 280270.6
Total DFT energy = -960.261440970626
One electron energy = -3859.870333968670
Coulomb energy = 1747.044414485124
Exchange-Corr. energy = -120.217217233305
Nuclear repulsion energy = 1272.781695746226
Numeric. integr. density = 125.999951387944
Total iterative time = 1085.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000044 0.000012 0.000047
2 C -1.873677 1.317221 -0.359233 0.000023 0.000007 0.000005
3 C -2.149551 -1.491144 -0.666714 0.000007 0.000000 -0.000010
4 C 0.117376 -2.770325 0.362214 0.000012 -0.000004 -0.000014
5 C 2.335799 -1.563868 0.737792 0.000004 0.000021 -0.000022
6 C 2.549660 1.069082 0.433720 0.000023 -0.000007 -0.000013
7 C 0.626055 5.376302 -0.551157 0.000371 -0.000008 0.000000
8 H 2.418235 5.781952 -1.467806 0.000003 -0.000151 -0.000237
9 H 0.604497 6.429539 1.220248 -0.000411 -0.000003 0.000010
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 284919.2 date: Sun Dec 4 22:00:04 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92176E-07
Largest S eigenvalue : 5.88837E-06
Time after variat. SCF: 282538.9
Time prior to 1st pass: 282538.9
Total DFT energy = -960.261436766344
One electron energy = -3859.821436122914
Coulomb energy = 1747.019303577038
Exchange-Corr. energy = -120.216256340098
Nuclear repulsion energy = 1272.756952119630
Numeric. integr. density = 125.999952221506
Total iterative time = 1045.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000022 -0.000180 -0.000252
2 C -1.873677 1.317221 -0.359233 0.000005 -0.000012 0.000023
3 C -2.149551 -1.491144 -0.666714 -0.000002 -0.000005 0.000012
4 C 0.117376 -2.770325 0.362214 0.000016 0.000001 -0.000015
5 C 2.335799 -1.563868 0.737792 0.000000 0.000006 -0.000011
6 C 2.549660 1.069082 0.433720 0.000004 -0.000003 -0.000016
7 C 0.626055 5.376302 -0.551157 0.000009 -0.001105 -0.001177
8 H 2.418235 5.781952 -1.467806 -0.000011 0.000029 0.000054
9 H 0.614497 6.439539 1.220248 -0.000004 0.001237 0.001268
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 287011.1 date: Sun Dec 4 22:34:56 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91693E-07
Largest S eigenvalue : 5.88806E-06
Time after variat. SCF: 284620.4
Time prior to 1st pass: 284620.4
Total DFT energy = -960.261436775908
One electron energy = -3859.917402918577
Coulomb energy = 1747.068190158657
Exchange-Corr. energy = -120.218188844010
Nuclear repulsion energy = 1272.805964828022
Numeric. integr. density = 125.999951126444
Total iterative time = 1081.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000036 0.000167 0.000298
2 C -1.873677 1.317221 -0.359233 0.000003 0.000020 0.000006
3 C -2.149551 -1.491144 -0.666714 0.000012 0.000000 -0.000029
4 C 0.117376 -2.770325 0.362214 0.000012 -0.000002 -0.000012
5 C 2.335799 -1.563868 0.737792 0.000015 0.000033 -0.000033
6 C 2.549660 1.069082 0.433720 0.000018 0.000001 -0.000034
7 C 0.626055 5.376302 -0.551157 -0.000022 0.001122 0.001228
8 H 2.418235 5.781952 -1.467806 -0.000007 -0.000031 -0.000055
9 H 0.614497 6.419539 1.220248 0.000004 -0.001258 -0.001307
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 289120.3 date: Sun Dec 4 23:10:06 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91632E-07
Largest S eigenvalue : 5.88802E-06
Time after variat. SCF: 286710.3
Time prior to 1st pass: 286710.3
Total DFT energy = -960.261429763287
One electron energy = -3859.836777940073
Coulomb energy = 1747.027288058963
Exchange-Corr. energy = -120.215685840565
Nuclear repulsion energy = 1272.763745958388
Numeric. integr. density = 125.999951849525
Total iterative time = 1044.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000010 0.000006 0.000095
2 C -1.873677 1.317221 -0.359233 0.000013 -0.000002 0.000013
3 C -2.149551 -1.491144 -0.666714 0.000008 -0.000001 -0.000007
4 C 0.117376 -2.770325 0.362214 0.000015 0.000005 -0.000015
5 C 2.335799 -1.563868 0.737792 0.000002 0.000005 -0.000025
6 C 2.549660 1.069082 0.433720 0.000003 -0.000004 -0.000027
7 C 0.626055 5.376302 -0.551157 0.000008 -0.001138 -0.002411
8 H 2.418235 5.781952 -1.467806 -0.000009 -0.000070 -0.000132
9 H 0.614497 6.429539 1.230248 -0.000015 0.001263 0.002624
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 291211.6 date: Sun Dec 4 23:44:57 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92234E-07
Largest S eigenvalue : 5.88847E-06
Time after variat. SCF: 288790.5
Time prior to 1st pass: 288790.5
Total DFT energy = -960.261429455434
One electron energy = -3859.902099159228
Coulomb energy = 1747.060221836324
Exchange-Corr. energy = -120.218771906072
Nuclear repulsion energy = 1272.799219773542
Numeric. integr. density = 125.999951446953
Total iterative time = 1064.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000050 -0.000026 -0.000052
2 C -1.873677 1.317221 -0.359233 -0.000008 0.000008 0.000015
3 C -2.149551 -1.491144 -0.666714 0.000003 -0.000003 -0.000009
4 C 0.117376 -2.770325 0.362214 0.000015 -0.000001 -0.000012
5 C 2.335799 -1.563868 0.737792 0.000014 0.000032 -0.000017
6 C 2.549660 1.069082 0.433720 0.000019 -0.000001 -0.000021
7 C 0.626055 5.376302 -0.551157 -0.000022 0.001199 0.002499
8 H 2.418235 5.781952 -1.467806 -0.000004 0.000071 0.000130
9 H 0.614497 6.429539 1.210248 0.000016 -0.001323 -0.002693
10 H -0.939146 6.054884 -1.688963 0.000000 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 293306.3 date: Mon Dec 5 00:19:52 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91859E-07
Largest S eigenvalue : 5.88946E-06
Time after variat. SCF: 290865.1
Time prior to 1st pass: 290865.1
Total DFT energy = -960.261431230572
One electron energy = -3859.887103407703
Coulomb energy = 1747.053210594921
Exchange-Corr. energy = -120.218606971402
Nuclear repulsion energy = 1272.791068553611
Numeric. integr. density = 125.999952188401
Total iterative time = 1043.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000076 -0.000003 0.000065
2 C -1.873677 1.317221 -0.359233 -0.000033 0.000014 0.000028
3 C -2.149551 -1.491144 -0.666714 0.000006 -0.000001 -0.000014
4 C 0.117376 -2.770325 0.362214 0.000018 0.000002 -0.000015
5 C 2.335799 -1.563868 0.737792 0.000007 0.000022 -0.000025
6 C 2.549660 1.069082 0.433720 0.000017 -0.000012 -0.000038
7 C 0.626055 5.376302 -0.551157 -0.002116 0.000697 -0.001226
8 H 2.418235 5.781952 -1.467806 -0.000155 0.000077 -0.000146
9 H 0.614497 6.429539 1.220248 -0.000009 -0.000005 0.000010
10 H -0.929146 6.054884 -1.688963 0.002324 -0.000728 0.001320
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 295396.9 date: Mon Dec 5 00:54:42 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92008E-07
Largest S eigenvalue : 5.88709E-06
Time after variat. SCF: 292944.3
Time prior to 1st pass: 292944.4
Total DFT energy = -960.261431557835
One electron energy = -3859.851842605674
Coulomb energy = 1747.034359696693
Exchange-Corr. energy = -120.215851857977
Nuclear repulsion energy = 1272.771903209122
Numeric. integr. density = 125.999951158242
Total iterative time = 1084.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000020 -0.000023 -0.000021
2 C -1.873677 1.317221 -0.359233 0.000036 -0.000011 -0.000001
3 C -2.149551 -1.491144 -0.666714 0.000005 -0.000003 0.000000
4 C 0.117376 -2.770325 0.362214 0.000011 0.000001 -0.000013
5 C 2.335799 -1.563868 0.737792 0.000005 0.000013 -0.000018
6 C 2.549660 1.069082 0.433720 0.000008 0.000005 -0.000010
7 C 0.626055 5.376302 -0.551157 0.002066 -0.000658 0.001215
8 H 2.418235 5.781952 -1.467806 0.000143 -0.000075 0.000141
9 H 0.614497 6.429539 1.220248 0.000009 -0.000008 -0.000016
10 H -0.949146 6.054884 -1.688963 -0.002275 0.000703 -0.001290
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 297516.9 date: Mon Dec 5 01:30:02 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91962E-07
Largest S eigenvalue : 5.88861E-06
Time after variat. SCF: 295052.1
Time prior to 1st pass: 295052.1
Total DFT energy = -960.261438704212
One electron energy = -3859.826466436266
Coulomb energy = 1747.022693262039
Exchange-Corr. energy = -120.216563943411
Nuclear repulsion energy = 1272.758898413426
Numeric. integr. density = 125.999952036861
Total iterative time = 1065.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000295 -0.000131 0.000205
2 C -1.873677 1.317221 -0.359233 0.000006 0.000015 0.000009
3 C -2.149551 -1.491144 -0.666714 0.000008 -0.000001 -0.000010
4 C 0.117376 -2.770325 0.362214 0.000016 -0.000002 -0.000013
5 C 2.335799 -1.563868 0.737792 0.000019 0.000009 -0.000023
6 C 2.549660 1.069082 0.433720 -0.000025 -0.000041 -0.000020
7 C 0.626055 5.376302 -0.551157 0.000648 -0.000745 0.000513
8 H 2.418235 5.781952 -1.467806 -0.000052 0.000008 -0.000053
9 H 0.614497 6.429539 1.220248 -0.000129 0.000043 -0.000092
10 H -0.939146 6.064884 -1.688963 -0.000700 0.000862 -0.000547
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 299668.9 date: Mon Dec 5 02:05:54 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91905E-07
Largest S eigenvalue : 5.88795E-06
Time after variat. SCF: 297190.3
Time prior to 1st pass: 297190.3
Total DFT energy = -960.261438824990
One electron energy = -3859.912393310688
Coulomb energy = 1747.064856607039
Exchange-Corr. energy = -120.217885496687
Nuclear repulsion energy = 1272.803983375347
Numeric. integr. density = 125.999951277726
Total iterative time = 1084.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000251 0.000110 -0.000166
2 C -1.873677 1.317221 -0.359233 0.000003 -0.000008 0.000019
3 C -2.149551 -1.491144 -0.666714 0.000003 -0.000002 -0.000002
4 C 0.117376 -2.770325 0.362214 0.000011 0.000001 -0.000014
5 C 2.335799 -1.563868 0.737792 -0.000009 0.000028 -0.000022
6 C 2.549660 1.069082 0.433720 0.000046 0.000037 -0.000029
7 C 0.626055 5.376302 -0.551157 -0.000663 0.000756 -0.000487
8 H 2.418235 5.781952 -1.467806 0.000036 -0.000009 0.000052
9 H 0.614497 6.429539 1.220248 0.000129 -0.000061 0.000077
10 H -0.939146 6.044884 -1.688963 0.000722 -0.000862 0.000544
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 301841.7 date: Mon Dec 5 02:42:07 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92008E-07
Largest S eigenvalue : 5.88735E-06
Time after variat. SCF: 299349.0
Time prior to 1st pass: 299349.0
Total DFT energy = -960.261436187375
One electron energy = -3859.899099399885
Coulomb energy = 1747.058481192029
Exchange-Corr. energy = -120.218244931545
Nuclear repulsion energy = 1272.797426952027
Numeric. integr. density = 125.999951425302
Total iterative time = 1082.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000007 -0.000038 -0.000016
2 C -1.873677 1.317221 -0.359233 0.000018 0.000003 0.000020
3 C -2.149551 -1.491144 -0.666714 0.000006 -0.000002 -0.000007
4 C 0.117376 -2.770325 0.362214 0.000014 0.000003 -0.000014
5 C 2.335799 -1.563868 0.737792 0.000007 0.000020 -0.000020
6 C 2.549660 1.069082 0.433720 0.000015 0.000005 -0.000017
7 C 0.626055 5.376302 -0.551157 -0.001193 0.000543 -0.001316
8 H 2.418235 5.781952 -1.467806 0.000098 -0.000065 0.000093
9 H 0.614497 6.429539 1.220248 -0.000210 0.000089 -0.000152
10 H -0.939146 6.054884 -1.678963 0.001325 -0.000556 0.001384
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 303957.8 date: Mon Dec 5 03:17:23 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91860E-07
Largest S eigenvalue : 5.88919E-06
Time after variat. SCF: 301453.4
Time prior to 1st pass: 301453.4
Total DFT energy = -960.261436021199
One electron energy = -3859.839693548620
Coulomb energy = 1747.029015973825
Exchange-Corr. energy = -120.216205790623
Nuclear repulsion energy = 1272.765447344219
Numeric. integr. density = 125.999951881080
Total iterative time = 1066.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000058 0.000018 0.000058
2 C -1.873677 1.317221 -0.359233 -0.000011 0.000004 0.000009
3 C -2.149551 -1.491144 -0.666714 0.000005 -0.000001 -0.000007
4 C 0.117376 -2.770325 0.362214 0.000014 -0.000002 -0.000014
5 C 2.335799 -1.563868 0.737792 0.000005 0.000016 -0.000024
6 C 2.549660 1.069082 0.433720 0.000006 -0.000009 -0.000033
7 C 0.626055 5.376302 -0.551157 0.001156 -0.000514 0.001340
8 H 2.418235 5.781952 -1.467806 -0.000112 0.000064 -0.000094
9 H 0.614497 6.429539 1.220248 0.000208 -0.000106 0.000136
10 H -0.939146 6.054884 -1.698963 -0.001282 0.000541 -0.001384
11 H 3.963784 -2.617005 1.370634 0.000000 0.000000 0.000000
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 306112.4 date: Mon Dec 5 03:53:18 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92267E-07
Largest S eigenvalue : 5.88398E-06
Time after variat. SCF: 303595.0
Time prior to 1st pass: 303595.0
Total DFT energy = -960.261429849709
One electron energy = -3859.824050741319
Coulomb energy = 1747.021211109781
Exchange-Corr. energy = -120.215451648760
Nuclear repulsion energy = 1272.756861430589
Numeric. integr. density = 125.999951628220
Total iterative time = 1043.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000003 -0.000014 -0.000001
2 C -1.873677 1.317221 -0.359233 -0.000010 -0.000003 0.000014
3 C -2.149551 -1.491144 -0.666714 -0.000007 -0.000036 -0.000009
4 C 0.117376 -2.770325 0.362214 -0.000144 0.000133 -0.000105
5 C 2.335799 -1.563868 0.737792 -0.002385 0.001187 -0.000779
6 C 2.549660 1.069082 0.433720 0.000073 -0.000015 -0.000020
7 C 0.626055 5.376302 -0.551157 -0.000006 0.000010 0.000017
8 H 2.418235 5.781952 -1.467806 0.000001 0.000002 -0.000005
9 H 0.614497 6.429539 1.220248 0.000000 -0.000005 0.000000
10 H -0.939146 6.054884 -1.688963 0.000005 -0.000002 -0.000005
11 H 3.973784 -2.617005 1.370634 0.002529 -0.001287 0.000858
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 308217.6 date: Mon Dec 5 04:28:23 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91602E-07
Largest S eigenvalue : 5.89259E-06
Time after variat. SCF: 305686.0
Time prior to 1st pass: 305686.0
Total DFT energy = -960.261429496186
One electron energy = -3859.914981057915
Coulomb energy = 1747.066422461402
Exchange-Corr. energy = -120.219003808543
Nuclear repulsion energy = 1272.806132908870
Numeric. integr. density = 125.999951697720
Total iterative time = 1066.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000044 -0.000008 0.000041
2 C -1.873677 1.317221 -0.359233 0.000015 0.000007 0.000015
3 C -2.149551 -1.491144 -0.666714 0.000018 0.000033 -0.000003
4 C 0.117376 -2.770325 0.362214 0.000165 -0.000138 0.000077
5 C 2.335799 -1.563868 0.737792 0.002442 -0.001193 0.000760
6 C 2.549660 1.069082 0.433720 -0.000050 0.000017 -0.000030
7 C 0.626055 5.376302 -0.551157 -0.000007 0.000007 0.000012
8 H 2.418235 5.781952 -1.467806 -0.000014 -0.000001 0.000002
9 H 0.614497 6.429539 1.220248 0.000000 -0.000010 -0.000011
10 H -0.939146 6.054884 -1.688963 0.000010 -0.000001 -0.000003
11 H 3.953784 -2.617005 1.370634 -0.002587 0.001336 -0.000869
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 310325.6 date: Mon Dec 5 05:03:31 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92151E-07
Largest S eigenvalue : 5.88694E-06
Time after variat. SCF: 307780.0
Time prior to 1st pass: 307780.1
Total DFT energy = -960.261435773650
One electron energy = -3859.899634175340
Coulomb energy = 1747.058691642605
Exchange-Corr. energy = -120.218380422456
Nuclear repulsion energy = 1272.797887181541
Numeric. integr. density = 125.999951520047
Total iterative time = 1088.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000013 -0.000063 0.000033
2 C -1.873677 1.317221 -0.359233 0.000001 0.000002 0.000013
3 C -2.149551 -1.491144 -0.666714 -0.000024 -0.000021 0.000007
4 C 0.117376 -2.770325 0.362214 -0.000122 0.000117 -0.000066
5 C 2.335799 -1.563868 0.737792 0.001238 -0.001281 0.000471
6 C 2.549660 1.069082 0.433720 0.000228 -0.000097 0.000059
7 C 0.626055 5.376302 -0.551157 0.000006 0.000005 0.000015
8 H 2.418235 5.781952 -1.467806 -0.000008 0.000001 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 -0.000009 -0.000007
10 H -0.939146 6.054884 -1.688963 0.000008 -0.000006 -0.000003
11 H 3.963784 -2.607005 1.370634 -0.001320 0.001367 -0.000531
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 312478.5 date: Mon Dec 5 05:39:24 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91720E-07
Largest S eigenvalue : 5.88965E-06
Time after variat. SCF: 309915.6
Time prior to 1st pass: 309915.6
Total DFT energy = -960.261435889883
One electron energy = -3859.839346621923
Coulomb energy = 1747.028934844948
Exchange-Corr. energy = -120.216068434536
Nuclear repulsion energy = 1272.765044321628
Numeric. integr. density = 125.999951824592
Total iterative time = 1085.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000031 0.000039 0.000007
2 C -1.873677 1.317221 -0.359233 0.000007 0.000003 0.000015
3 C -2.149551 -1.491144 -0.666714 0.000035 0.000017 -0.000019
4 C 0.117376 -2.770325 0.362214 0.000142 -0.000121 0.000037
5 C 2.335799 -1.563868 0.737792 -0.001210 0.001313 -0.000508
6 C 2.549660 1.069082 0.433720 -0.000203 0.000095 -0.000108
7 C 0.626055 5.376302 -0.551157 -0.000018 0.000014 0.000014
8 H 2.418235 5.781952 -1.467806 -0.000007 -0.000001 -0.000002
9 H 0.614497 6.429539 1.220248 0.000000 -0.000007 -0.000007
10 H -0.939146 6.054884 -1.688963 0.000009 0.000001 -0.000003
11 H 3.963784 -2.627005 1.370634 0.001291 -0.001359 0.000538
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 314661.4 date: Mon Dec 5 06:15:47 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91866E-07
Largest S eigenvalue : 5.88796E-06
Time after variat. SCF: 312085.9
Time prior to 1st pass: 312085.9
Total DFT energy = -960.261439930335
One electron energy = -3859.851189978746
Coulomb energy = 1747.034566767242
Exchange-Corr. energy = -120.216505583445
Nuclear repulsion energy = 1272.771688864614
Numeric. integr. density = 125.999951860030
Total iterative time = 1042.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000009 0.000006 0.000047
2 C -1.873677 1.317221 -0.359233 0.000013 -0.000005 0.000015
3 C -2.149551 -1.491144 -0.666714 -0.000035 0.000004 0.000065
4 C 0.117376 -2.770325 0.362214 -0.000045 0.000021 0.000040
5 C 2.335799 -1.563868 0.737792 -0.000757 0.000521 -0.000757
6 C 2.549660 1.069082 0.433720 -0.000033 -0.000022 0.000020
7 C 0.626055 5.376302 -0.551157 -0.000009 0.000008 0.000014
8 H 2.418235 5.781952 -1.467806 -0.000006 0.000000 -0.000002
9 H 0.614497 6.429539 1.220248 0.000000 -0.000007 -0.000005
10 H -0.939146 6.054884 -1.688963 0.000009 -0.000001 -0.000004
11 H 3.963784 -2.617005 1.380634 0.000855 -0.000532 0.000625
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 316765.7 date: Mon Dec 5 06:50:51 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92024E-07
Largest S eigenvalue : 5.88876E-06
Time after variat. SCF: 314178.3
Time prior to 1st pass: 314178.3
Total DFT energy = -960.261439929662
One electron energy = -3859.887642950033
Coulomb energy = 1747.053031545807
Exchange-Corr. energy = -120.217941666664
Nuclear repulsion energy = 1272.791113141228
Numeric. integr. density = 125.999951453563
Total iterative time = 1083.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000033 -0.000030 -0.000007
2 C -1.873677 1.317221 -0.359233 -0.000006 0.000011 0.000014
3 C -2.149551 -1.491144 -0.666714 0.000046 -0.000008 -0.000076
4 C 0.117376 -2.770325 0.362214 0.000063 -0.000027 -0.000070
5 C 2.335799 -1.563868 0.737792 0.000764 -0.000486 0.000702
6 C 2.549660 1.069082 0.433720 0.000057 0.000024 -0.000071
7 C 0.626055 5.376302 -0.551157 -0.000003 0.000011 0.000016
8 H 2.418235 5.781952 -1.467806 -0.000009 -0.000001 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 -0.000009 -0.000010
10 H -0.939146 6.054884 -1.688963 0.000008 -0.000003 -0.000002
11 H 3.963784 -2.617005 1.360634 -0.000859 0.000534 -0.000598
12 N -4.197591 2.610052 -0.636261 0.000000 0.000000 0.000000
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 318949.1 date: Mon Dec 5 07:27:14 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92674E-07
Largest S eigenvalue : 5.88989E-06
Time after variat. SCF: 316345.3
Time prior to 1st pass: 316345.3
Total DFT energy = -960.261410129170
One electron energy = -3859.975084754149
Coulomb energy = 1747.093788349561
Exchange-Corr. energy = -120.215970259427
Nuclear repulsion energy = 1272.835856534844
Numeric. integr. density = 125.999951437105
Total iterative time = 1725.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000814 0.000022 -0.000154
2 C -1.873677 1.317221 -0.359233 -0.001277 0.000434 -0.000016
3 C -2.149551 -1.491144 -0.666714 0.000065 0.000168 0.000181
4 C 0.117376 -2.770325 0.362214 -0.000124 -0.000108 0.000016
5 C 2.335799 -1.563868 0.737792 0.000135 0.000238 -0.000045
6 C 2.549660 1.069082 0.433720 0.000284 -0.000272 0.000033
7 C 0.626055 5.376302 -0.551157 -0.000022 0.000075 0.000066
8 H 2.418235 5.781952 -1.467806 -0.000023 0.000005 -0.000007
9 H 0.614497 6.429539 1.220248 0.000017 0.000001 -0.000012
10 H -0.939146 6.054884 -1.688963 0.000029 -0.000010 -0.000019
11 H 3.963784 -2.617005 1.370634 0.000003 0.000002 -0.000002
12 N -4.187591 2.610052 -0.636261 0.006600 0.000216 0.001157
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 321764.7 date: Mon Dec 5 08:14:10 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91176E-07
Largest S eigenvalue : 5.88683E-06
Time after variat. SCF: 319140.4
Time prior to 1st pass: 319140.4
Total DFT energy = -960.261410826961
One electron energy = -3859.762881911452
Coulomb energy = 1746.992601724308
Exchange-Corr. energy = -120.218474271788
Nuclear repulsion energy = 1272.727343631971
Numeric. integr. density = 125.999951865623
Total iterative time = 1789.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000844 -0.000047 0.000191
2 C -1.873677 1.317221 -0.359233 0.001228 -0.000394 0.000037
3 C -2.149551 -1.491144 -0.666714 -0.000055 -0.000170 -0.000192
4 C 0.117376 -2.770325 0.362214 0.000150 0.000104 -0.000043
5 C 2.335799 -1.563868 0.737792 -0.000127 -0.000197 -0.000003
6 C 2.549660 1.069082 0.433720 -0.000258 0.000265 -0.000082
7 C 0.626055 5.376302 -0.551157 0.000010 -0.000051 -0.000038
8 H 2.418235 5.781952 -1.467806 0.000001 -0.000008 0.000008
9 H 0.614497 6.429539 1.220248 -0.000017 -0.000022 -0.000009
10 H -0.939146 6.054884 -1.688963 -0.000006 0.000002 0.000016
11 H 3.963784 -2.617005 1.370634 -0.000002 -0.000003 0.000021
12 N -4.207591 2.610052 -0.636261 -0.006561 -0.000144 -0.001143
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 324800.9 date: Mon Dec 5 09:04:46 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92121E-07
Largest S eigenvalue : 5.89337E-06
Time after variat. SCF: 322160.4
Time prior to 1st pass: 322160.4
Total DFT energy = -960.261402239927
One electron energy = -3859.798152264009
Coulomb energy = 1747.009889855050
Exchange-Corr. energy = -120.217979262894
Nuclear repulsion energy = 1272.744839431926
Numeric. integr. density = 125.999950868464
Total iterative time = 1776.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000200 0.000247 0.000064
2 C -1.873677 1.317221 -0.359233 0.000054 -0.001367 0.000021
3 C -2.149551 -1.491144 -0.666714 0.000383 -0.000232 0.000040
4 C 0.117376 -2.770325 0.362214 0.000018 -0.000016 -0.000034
5 C 2.335799 -1.563868 0.737792 -0.000055 -0.000073 -0.000009
6 C 2.549660 1.069082 0.433720 -0.000206 0.000073 -0.000077
7 C 0.626055 5.376302 -0.551157 0.000031 -0.000027 -0.000038
8 H 2.418235 5.781952 -1.467806 0.000020 -0.000012 0.000012
9 H 0.614497 6.429539 1.220248 -0.000032 -0.000025 -0.000010
10 H -0.939146 6.054884 -1.688963 -0.000065 -0.000046 0.000049
11 H 3.963784 -2.617005 1.370634 -0.000002 -0.000004 0.000013
12 N -4.197591 2.620052 -0.636261 0.000176 0.008119 0.001902
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 327660.3 date: Mon Dec 5 09:52:26 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91742E-07
Largest S eigenvalue : 5.88334E-06
Time after variat. SCF: 325004.9
Time prior to 1st pass: 325004.9
Total DFT energy = -960.261404798603
One electron energy = -3859.941018313601
Coulomb energy = 1747.077368718094
Exchange-Corr. energy = -120.216483161363
Nuclear repulsion energy = 1272.818727958267
Numeric. integr. density = 125.999952413248
Total iterative time = 1788.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000161 -0.000273 -0.000025
2 C -1.873677 1.317221 -0.359233 -0.000063 0.001386 0.000007
3 C -2.149551 -1.491144 -0.666714 -0.000377 0.000234 -0.000051
4 C 0.117376 -2.770325 0.362214 0.000008 0.000011 0.000007
5 C 2.335799 -1.563868 0.737792 0.000062 0.000114 -0.000039
6 C 2.549660 1.069082 0.433720 0.000230 -0.000078 0.000028
7 C 0.626055 5.376302 -0.551157 -0.000043 0.000052 0.000066
8 H 2.418235 5.781952 -1.467806 -0.000041 0.000010 -0.000011
9 H 0.614497 6.429539 1.220248 0.000031 0.000004 -0.000012
10 H -0.939146 6.054884 -1.688963 0.000088 0.000039 -0.000051
11 H 3.963784 -2.617005 1.370634 0.000004 0.000002 0.000006
12 N -4.197591 2.600052 -0.636261 -0.000165 -0.007813 -0.001797
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 330570.1 date: Mon Dec 5 10:40:55 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92159E-07
Largest S eigenvalue : 5.87720E-06
Time after variat. SCF: 327899.1
Time prior to 1st pass: 327899.1
Total DFT energy = -960.261425456469
One electron energy = -3859.868686323563
Coulomb energy = 1747.042590016529
Exchange-Corr. energy = -120.217124978896
Nuclear repulsion energy = 1272.781795829461
Numeric. integr. density = 125.999950993744
Total iterative time = 1081.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000142 -0.000018 -0.000099
2 C -1.873677 1.317221 -0.359233 0.000011 0.000097 -0.000783
3 C -2.149551 -1.491144 -0.666714 0.000060 0.000016 0.000042
4 C 0.117376 -2.770325 0.362214 -0.000014 -0.000019 0.000016
5 C 2.335799 -1.563868 0.737792 0.000017 0.000050 -0.000037
6 C 2.549660 1.069082 0.433720 0.000053 -0.000041 0.000066
7 C 0.626055 5.376302 -0.551157 0.000000 0.000008 -0.000063
8 H 2.418235 5.781952 -1.467806 0.000009 0.000002 0.000000
9 H 0.614497 6.429539 1.220248 -0.000006 -0.000026 -0.000001
10 H -0.939146 6.054884 -1.688963 0.000027 0.000002 0.000021
11 H 3.963784 -2.617005 1.370634 -0.000014 0.000010 0.000000
12 N -4.197591 2.610052 -0.626261 0.001181 0.001956 0.003518
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 332717.4 date: Mon Dec 5 11:16:43 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91735E-07
Largest S eigenvalue : 5.89946E-06
Time after variat. SCF: 330031.2
Time prior to 1st pass: 330031.2
Total DFT energy = -960.261425724026
One electron energy = -3859.868503287525
Coulomb energy = 1747.044250625880
Exchange-Corr. energy = -120.217337530207
Nuclear repulsion energy = 1272.780164467826
Numeric. integr. density = 125.999952364786
Total iterative time = 1043.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000184 -0.000010 0.000141
2 C -1.873677 1.317221 -0.359233 -0.000021 -0.000094 0.000809
3 C -2.149551 -1.491144 -0.666714 -0.000046 -0.000017 -0.000055
4 C 0.117376 -2.770325 0.362214 0.000044 0.000028 -0.000045
5 C 2.335799 -1.563868 0.737792 -0.000004 -0.000020 -0.000004
6 C 2.549660 1.069082 0.433720 -0.000026 0.000031 -0.000114
7 C 0.626055 5.376302 -0.551157 -0.000016 0.000004 0.000090
8 H 2.418235 5.781952 -1.467806 -0.000010 0.000002 -0.000007
9 H 0.614497 6.429539 1.220248 0.000007 0.000018 0.000002
10 H -0.939146 6.054884 -1.688963 -0.000018 -0.000001 -0.000032
11 H 3.963784 -2.617005 1.370634 -0.000023 0.000014 0.000007
12 N -4.197591 2.610052 -0.646261 -0.001173 -0.001872 -0.003497
13 N -0.072776 -5.396804 0.950370 0.000000 0.000000 0.000000
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 334846.1 date: Mon Dec 5 11:52:11 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92385E-07
Largest S eigenvalue : 5.88022E-06
Time after variat. SCF: 332141.3
Time prior to 1st pass: 332141.3
Total DFT energy = -960.261399403292
One electron energy = -3859.860177340231
Coulomb energy = 1747.039481344691
Exchange-Corr. energy = -120.217046132405
Nuclear repulsion energy = 1272.776342724653
Numeric. integr. density = 125.999951324292
Total iterative time = 1712.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000062 -0.000013 0.000032
2 C -1.873677 1.317221 -0.359233 -0.000076 -0.000024 0.000003
3 C -2.149551 -1.491144 -0.666714 0.000140 0.000313 -0.000017
4 C 0.117376 -2.770325 0.362214 -0.001030 0.000006 -0.000098
5 C 2.335799 -1.563868 0.737792 0.000039 -0.000306 0.000071
6 C 2.549660 1.069082 0.433720 -0.000076 0.000005 -0.000070
7 C 0.626055 5.376302 -0.551157 -0.000008 0.000010 0.000012
8 H 2.418235 5.781952 -1.467806 -0.000012 -0.000002 0.000002
9 H 0.614497 6.429539 1.220248 0.000000 -0.000011 -0.000012
10 H -0.939146 6.054884 -1.688963 0.000012 -0.000003 -0.000002
11 H 3.963784 -2.617005 1.370634 -0.000036 -0.000006 0.000021
12 N -4.197591 2.610052 -0.636261 0.000068 0.000121 0.000052
13 N -0.062776 -5.396804 0.950370 0.008825 0.000085 0.001273
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 337666.4 date: Mon Dec 5 12:39:12 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91460E-07
Largest S eigenvalue : 5.89656E-06
Time after variat. SCF: 334944.0
Time prior to 1st pass: 334944.0
Total DFT energy = -960.261398167419
One electron energy = -3859.879151754081
Coulomb energy = 1747.047777212290
Exchange-Corr. energy = -120.217422948451
Nuclear repulsion energy = 1272.787399322823
Numeric. integr. density = 125.999952056279
Total iterative time = 1800.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000024 -0.000012 0.000007
2 C -1.873677 1.317221 -0.359233 0.000087 0.000031 0.000027
3 C -2.149551 -1.491144 -0.666714 -0.000130 -0.000317 0.000007
4 C 0.117376 -2.770325 0.362214 0.001055 -0.000012 0.000071
5 C 2.335799 -1.563868 0.737792 -0.000032 0.000345 -0.000119
6 C 2.549660 1.069082 0.433720 0.000099 -0.000012 0.000021
7 C 0.626055 5.376302 -0.551157 -0.000003 0.000014 0.000016
8 H 2.418235 5.781952 -1.467806 -0.000010 -0.000001 -0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000010 -0.000010
10 H -0.939146 6.054884 -1.688963 0.000011 -0.000004 -0.000001
11 H 3.963784 -2.617005 1.370634 0.000038 0.000003 -0.000002
12 N -4.197591 2.610052 -0.636261 -0.000010 0.000044 0.000006
13 N -0.082776 -5.396804 0.950370 -0.009012 -0.000180 -0.001264
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 340554.2 date: Mon Dec 5 13:27:19 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92598E-07
Largest S eigenvalue : 5.88453E-06
Time after variat. SCF: 337805.4
Time prior to 1st pass: 337805.5
Total DFT energy = -960.261410471443
One electron energy = -3859.985117849330
Coulomb energy = 1747.096953107029
Exchange-Corr. energy = -120.215785289549
Nuclear repulsion energy = 1272.842539560407
Numeric. integr. density = 125.999952167943
Total iterative time = 1783.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000281 -0.000063 0.000090
2 C -1.873677 1.317221 -0.359233 -0.000146 -0.000021 0.000040
3 C -2.149551 -1.491144 -0.666714 0.000130 -0.000184 0.000052
4 C 0.117376 -2.770325 0.362214 0.000308 -0.001428 0.000235
5 C 2.335799 -1.563868 0.737792 -0.000482 -0.000683 -0.000020
6 C 2.549660 1.069082 0.433720 0.000026 0.000435 -0.000036
7 C 0.626055 5.376302 -0.551157 -0.000005 0.000012 0.000008
8 H 2.418235 5.781952 -1.467806 -0.000006 0.000000 0.000001
9 H 0.614497 6.429539 1.220248 -0.000001 -0.000011 -0.000009
10 H -0.939146 6.054884 -1.688963 0.000008 -0.000002 -0.000005
11 H 3.963784 -2.617005 1.370634 0.000029 0.000017 0.000011
12 N -4.197591 2.610052 -0.636261 0.000179 -0.000007 0.000056
13 N -0.072776 -5.386804 0.950370 0.000086 0.006602 -0.000984
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 343420.3 date: Mon Dec 5 14:15:06 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91247E-07
Largest S eigenvalue : 5.89222E-06
Time after variat. SCF: 340654.1
Time prior to 1st pass: 340654.1
Total DFT energy = -960.261410897120
One electron energy = -3859.754610777407
Coulomb energy = 1746.991249671014
Exchange-Corr. energy = -120.218682737504
Nuclear repulsion energy = 1272.720632946777
Numeric. integr. density = 125.999951210530
Total iterative time = 1709.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000220 0.000041 -0.000046
2 C -1.873677 1.317221 -0.359233 0.000157 0.000032 -0.000007
3 C -2.149551 -1.491144 -0.666714 -0.000123 0.000173 -0.000070
4 C 0.117376 -2.770325 0.362214 -0.000286 0.001345 -0.000240
5 C 2.335799 -1.563868 0.737792 0.000496 0.000728 -0.000026
6 C 2.549660 1.069082 0.433720 0.000003 -0.000432 -0.000012
7 C 0.626055 5.376302 -0.551157 -0.000006 0.000009 0.000021
8 H 2.418235 5.781952 -1.467806 -0.000018 -0.000003 0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000011 -0.000014
10 H -0.939146 6.054884 -1.688963 0.000015 -0.000006 0.000002
11 H 3.963784 -2.617005 1.370634 -0.000032 -0.000016 0.000007
12 N -4.197591 2.610052 -0.636261 -0.000124 0.000171 0.000001
13 N -0.072776 -5.406804 0.950370 -0.000177 -0.006470 0.000963
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 346233.3 date: Mon Dec 5 15:01:59 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92124E-07
Largest S eigenvalue : 5.86200E-06
Time after variat. SCF: 343452.7
Time prior to 1st pass: 343452.7
Total DFT energy = -960.261428322301
One electron energy = -3859.835093237022
Coulomb energy = 1747.027703818876
Exchange-Corr. energy = -120.217621535669
Nuclear repulsion energy = 1272.763582631513
Numeric. integr. density = 125.999951299806
Total iterative time = 1782.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000021 -0.000006 -0.000001
2 C -1.873677 1.317221 -0.359233 0.000020 0.000031 0.000034
3 C -2.149551 -1.491144 -0.666714 0.000022 0.000092 -0.000031
4 C 0.117376 -2.770325 0.362214 -0.000115 0.000166 -0.000903
5 C 2.335799 -1.563868 0.737792 0.000105 0.000051 -0.000055
6 C 2.549660 1.069082 0.433720 -0.000046 -0.000069 0.000068
7 C 0.626055 5.376302 -0.551157 -0.000006 0.000010 0.000007
8 H 2.418235 5.781952 -1.467806 -0.000012 -0.000001 -0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000012 -0.000010
10 H -0.939146 6.054884 -1.688963 0.000012 -0.000003 -0.000001
11 H 3.963784 -2.617005 1.370634 0.000000 -0.000016 -0.000059
12 N -4.197591 2.610052 -0.636261 0.000026 0.000101 0.000004
13 N -0.072776 -5.396804 0.960370 0.001210 -0.000940 0.003002
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 349096.9 date: Mon Dec 5 15:49:42 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91747E-07
Largest S eigenvalue : 5.91469E-06
Time after variat. SCF: 346299.6
Time prior to 1st pass: 346299.6
Total DFT energy = -960.261427182965
One electron energy = -3859.903268586244
Coulomb energy = 1747.061054799191
Exchange-Corr. energy = -120.217444068112
Nuclear repulsion energy = 1272.798230672200
Numeric. integr. density = 125.999952005116
Total iterative time = 1084.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000043 -0.000023 0.000035
2 C -1.873677 1.317221 -0.359233 -0.000009 -0.000038 -0.000016
3 C -2.149551 -1.491144 -0.666714 -0.000009 -0.000101 0.000043
4 C 0.117376 -2.770325 0.362214 0.000151 -0.000193 0.000876
5 C 2.335799 -1.563868 0.737792 -0.000132 -0.000032 0.000008
6 C 2.549660 1.069082 0.433720 0.000068 0.000059 -0.000118
7 C 0.626055 5.376302 -0.551157 -0.000008 0.000014 0.000020
8 H 2.418235 5.781952 -1.467806 0.000001 0.000001 -0.000004
9 H 0.614497 6.429539 1.220248 0.000001 -0.000002 -0.000001
10 H -0.939146 6.054884 -1.688963 0.000005 0.000000 -0.000006
11 H 3.963784 -2.617005 1.370634 0.000003 0.000012 0.000080
12 N -4.197591 2.610052 -0.636261 -0.000005 0.000010 0.000032
13 N -0.072776 -5.396804 0.940370 -0.001462 0.001007 -0.003085
14 N 4.997373 2.084438 0.882398 0.000000 0.000000 0.000000
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 351321.1 date: Mon Dec 5 16:26:46 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91857E-07
Largest S eigenvalue : 5.88877E-06
Time after variat. SCF: 348509.3
Time prior to 1st pass: 348509.4
Total DFT energy = -960.261409463718
One electron energy = -3859.762785377348
Coulomb energy = 1746.994512181187
Exchange-Corr. energy = -120.218497575496
Nuclear repulsion energy = 1272.725361307938
Numeric. integr. density = 125.999951898031
Total iterative time = 1728.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000515 -0.000006 -0.000036
2 C -1.873677 1.317221 -0.359233 0.000206 0.000067 0.000025
3 C -2.149551 -1.491144 -0.666714 -0.000025 -0.000034 -0.000013
4 C 0.117376 -2.770325 0.362214 0.000178 0.000228 -0.000056
5 C 2.335799 -1.563868 0.737792 -0.000223 -0.000462 -0.000030
6 C 2.549660 1.069082 0.433720 -0.001407 -0.000132 -0.000163
7 C 0.626055 5.376302 -0.551157 -0.000022 -0.000024 0.000011
8 H 2.418235 5.781952 -1.467806 0.000008 -0.000006 0.000019
9 H 0.614497 6.429539 1.220248 0.000017 -0.000014 -0.000012
10 H -0.939146 6.054884 -1.688963 0.000004 -0.000012 -0.000003
11 H 3.963784 -2.617005 1.370634 0.000003 0.000067 0.000025
12 N -4.197591 2.610052 -0.636261 -0.000139 0.000174 -0.000017
13 N -0.072776 -5.396804 0.950370 -0.000035 -0.000201 0.000038
14 N 5.007373 2.084438 0.882398 0.006888 -0.000775 0.000454
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 354166.5 date: Mon Dec 5 17:14:12 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92054E-07
Largest S eigenvalue : 5.88773E-06
Time after variat. SCF: 351332.6
Time prior to 1st pass: 351332.6
Total DFT energy = -960.261408127457
One electron energy = -3859.975821897868
Coulomb energy = 1747.092421231351
Exchange-Corr. energy = -120.215973019781
Nuclear repulsion energy = 1272.837965558841
Numeric. integr. density = 125.999951468578
Total iterative time = 1788.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000567 -0.000021 0.000078
2 C -1.873677 1.317221 -0.359233 -0.000196 -0.000060 0.000004
3 C -2.149551 -1.491144 -0.666714 0.000036 0.000031 0.000001
4 C 0.117376 -2.770325 0.362214 -0.000152 -0.000231 0.000029
5 C 2.335799 -1.563868 0.737792 0.000233 0.000508 -0.000017
6 C 2.549660 1.069082 0.433720 0.001496 0.000150 0.000128
7 C 0.626055 5.376302 -0.551157 0.000010 0.000046 0.000017
8 H 2.418235 5.781952 -1.467806 -0.000030 0.000004 -0.000019
9 H 0.614497 6.429539 1.220248 -0.000017 -0.000006 -0.000009
10 H -0.939146 6.054884 -1.688963 0.000019 0.000006 0.000000
11 H 3.963784 -2.617005 1.370634 -0.000006 -0.000066 -0.000008
12 N -4.197591 2.610052 -0.636261 0.000198 -0.000019 0.000073
13 N -0.072776 -5.396804 0.950370 -0.000073 0.000265 -0.000053
14 N 4.987373 2.084438 0.882398 -0.006945 0.000735 -0.000444
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 357107.7 date: Mon Dec 5 18:03:13 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91483E-07
Largest S eigenvalue : 5.88795E-06
Time after variat. SCF: 354254.2
Time prior to 1st pass: 354254.2
Total DFT energy = -960.261399948333
One electron energy = -3859.835390708033
Coulomb energy = 1747.027968539445
Exchange-Corr. energy = -120.217853383470
Nuclear repulsion energy = 1272.763875603725
Numeric. integr. density = 125.999951959425
Total iterative time = 1803.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000011 0.000258 -0.000003
2 C -1.873677 1.317221 -0.359233 0.000186 -0.000033 0.000035
3 C -2.149551 -1.491144 -0.666714 -0.000004 -0.000020 0.000002
4 C 0.117376 -2.770325 0.362214 0.000089 -0.000034 0.000015
5 C 2.335799 -1.563868 0.737792 -0.000429 -0.000197 -0.000126
6 C 2.549660 1.069082 0.433720 -0.000080 -0.001252 0.000017
7 C 0.626055 5.376302 -0.551157 -0.000042 -0.000004 -0.000022
8 H 2.418235 5.781952 -1.467806 0.000030 -0.000042 0.000061
9 H 0.614497 6.429539 1.220248 0.000031 -0.000033 -0.000011
10 H -0.939146 6.054884 -1.688963 -0.000013 -0.000012 -0.000003
11 H 3.963784 -2.617005 1.370634 0.000003 -0.000019 0.000010
12 N -4.197591 2.610052 -0.636261 -0.000070 0.000204 0.000025
13 N -0.072776 -5.396804 0.950370 -0.000115 -0.000003 -0.000010
14 N 4.997373 2.094438 0.882398 -0.000750 0.008686 0.000840
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 360064.3 date: Mon Dec 5 18:52:30 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92397E-07
Largest S eigenvalue : 5.88855E-06
Time after variat. SCF: 357194.2
Time prior to 1st pass: 357194.3
Total DFT energy = -960.261401156798
One electron energy = -3859.903994097178
Coulomb energy = 1747.059376115679
Exchange-Corr. energy = -120.216615608286
Nuclear repulsion energy = 1272.799832432987
Numeric. integr. density = 125.999951395437
Total iterative time = 1809.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000029 -0.000284 0.000043
2 C -1.873677 1.317221 -0.359233 -0.000176 0.000041 -0.000006
3 C -2.149551 -1.491144 -0.666714 0.000012 0.000017 -0.000013
4 C 0.117376 -2.770325 0.362214 -0.000063 0.000030 -0.000042
5 C 2.335799 -1.563868 0.737792 0.000441 0.000243 0.000078
6 C 2.549660 1.069082 0.433720 0.000116 0.001254 -0.000063
7 C 0.626055 5.376302 -0.551157 0.000030 0.000029 0.000050
8 H 2.418235 5.781952 -1.467806 -0.000052 0.000039 -0.000060
9 H 0.614497 6.429539 1.220248 -0.000031 0.000012 -0.000011
10 H -0.939146 6.054884 -1.688963 0.000036 0.000004 0.000000
11 H 3.963784 -2.617005 1.370634 0.000000 0.000017 0.000009
12 N -4.197591 2.610052 -0.636261 0.000126 -0.000040 0.000032
13 N -0.072776 -5.396804 0.950370 -0.000025 0.000064 -0.000010
14 N 4.997373 2.074438 0.882398 0.000732 -0.008447 -0.000777
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 363014.2 date: Mon Dec 5 19:41:40 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.93537E-07
Largest S eigenvalue : 5.88591E-06
Time after variat. SCF: 360131.7
Time prior to 1st pass: 360131.7
Total DFT energy = -960.261428652626
One electron energy = -3859.851655332630
Coulomb energy = 1747.034809874349
Exchange-Corr. energy = -120.217141917249
Nuclear repulsion energy = 1272.772558722904
Numeric. integr. density = 125.999951625812
Total iterative time = 1028.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000063 -0.000009 -0.000092
2 C -1.873677 1.317221 -0.359233 0.000007 0.000016 0.000062
3 C -2.149551 -1.491144 -0.666714 0.000005 0.000002 -0.000036
4 C 0.117376 -2.770325 0.362214 0.000031 0.000054 0.000021
5 C 2.335799 -1.563868 0.737792 0.000040 -0.000079 -0.000076
6 C 2.549660 1.069082 0.433720 -0.000176 0.000032 -0.000809
7 C 0.626055 5.376302 -0.551157 -0.000007 0.000000 -0.000028
8 H 2.418235 5.781952 -1.467806 -0.000008 0.000013 0.000009
9 H 0.614497 6.429539 1.220248 0.000008 -0.000018 0.000002
10 H -0.939146 6.054884 -1.688963 -0.000001 -0.000003 -0.000005
11 H 3.963784 -2.617005 1.370634 0.000005 0.000005 -0.000015
12 N -4.197591 2.610052 -0.636261 -0.000014 0.000067 0.000072
13 N -0.072776 -5.396804 0.950370 -0.000023 -0.000025 0.000064
14 N 4.997373 2.084438 0.892398 0.000460 0.000724 0.002756
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 365151.4 date: Mon Dec 5 20:17:17 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.90434E-07
Largest S eigenvalue : 5.89056E-06
Time after variat. SCF: 362257.1
Time prior to 1st pass: 362257.1
Total DFT energy = -960.261429178458
One electron energy = -3859.885180284050
Coulomb energy = 1747.051927348413
Exchange-Corr. energy = -120.217310486325
Nuclear repulsion energy = 1272.789134243505
Numeric. integr. density = 125.999951694070
Total iterative time = 1063.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000130 -0.000021 0.000139
2 C -1.873677 1.317221 -0.359233 0.000000 -0.000009 -0.000034
3 C -2.149551 -1.491144 -0.666714 0.000004 -0.000005 0.000020
4 C 0.117376 -2.770325 0.362214 -0.000001 -0.000049 -0.000048
5 C 2.335799 -1.563868 0.737792 -0.000021 0.000131 0.000032
6 C 2.549660 1.069082 0.433720 0.000217 -0.000034 0.000762
7 C 0.626055 5.376302 -0.551157 -0.000004 0.000015 0.000055
8 H 2.418235 5.781952 -1.467806 -0.000009 -0.000013 -0.000010
9 H 0.614497 6.429539 1.220248 -0.000008 0.000003 -0.000015
10 H -0.939146 6.054884 -1.688963 0.000016 0.000000 -0.000003
11 H 3.963784 -2.617005 1.370634 -0.000029 0.000010 0.000026
12 N -4.197591 2.610052 -0.636261 0.000049 0.000020 -0.000041
13 N -0.072776 -5.396804 0.950370 0.000052 0.000085 -0.000047
14 N 4.997373 2.084438 0.872398 -0.000520 -0.000750 -0.002738
15 O -5.982580 1.407830 -1.572323 0.000000 0.000000 0.000000
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 367305.1 date: Mon Dec 5 20:53:10 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91865E-07
Largest S eigenvalue : 5.89088E-06
Time after variat. SCF: 364395.0
Time prior to 1st pass: 364395.0
Total DFT energy = -960.261423628864
One electron energy = -3860.293783950576
Coulomb energy = 1747.258760041540
Exchange-Corr. energy = -120.220916764146
Nuclear repulsion energy = 1272.994517044318
Numeric. integr. density = 125.999951604010
Total iterative time = 1810.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000174 0.000078 0.000025
2 C -1.873677 1.317221 -0.359233 -0.000816 -0.000184 -0.000312
3 C -2.149551 -1.491144 -0.666714 -0.000053 -0.000053 -0.000065
4 C 0.117376 -2.770325 0.362214 0.000072 0.000049 -0.000019
5 C 2.335799 -1.563868 0.737792 -0.000057 -0.000082 -0.000019
6 C 2.549660 1.069082 0.433720 -0.000116 0.000077 -0.000039
7 C 0.626055 5.376302 -0.551157 0.000001 -0.000009 -0.000003
8 H 2.418235 5.781952 -1.467806 -0.000012 -0.000001 0.000003
9 H 0.614497 6.429539 1.220248 -0.000005 -0.000013 -0.000008
10 H -0.939146 6.054884 -1.688963 0.000005 -0.000005 -0.000002
11 H 3.963784 -2.617005 1.370634 -0.000002 0.000000 0.000012
12 N -4.197591 2.610052 -0.636261 -0.003304 -0.001194 -0.001110
13 N -0.072776 -5.396804 0.950370 -0.000103 -0.000047 -0.000006
14 N 4.997373 2.084438 0.882398 0.000015 0.000079 0.000026
15 O -5.972580 1.407830 -1.572323 0.003947 0.001649 0.001622
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 370400.8 date: Mon Dec 5 21:44:46 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92005E-07
Largest S eigenvalue : 5.88571E-06
Time after variat. SCF: 367473.6
Time prior to 1st pass: 367473.6
Total DFT energy = -960.261423693476
One electron energy = -3859.445083878146
Coulomb energy = 1746.828273329791
Exchange-Corr. energy = -120.213513464902
Nuclear repulsion energy = 1272.568900319781
Numeric. integr. density = 125.999951889018
Total iterative time = 1811.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000135 -0.000102 0.000014
2 C -1.873677 1.317221 -0.359233 0.000814 0.000189 0.000335
3 C -2.149551 -1.491144 -0.666714 0.000062 0.000049 0.000053
4 C 0.117376 -2.770325 0.362214 -0.000046 -0.000055 -0.000007
5 C 2.335799 -1.563868 0.737792 0.000064 0.000121 -0.000029
6 C 2.549660 1.069082 0.433720 0.000140 -0.000081 -0.000010
7 C 0.626055 5.376302 -0.551157 -0.000012 0.000032 0.000031
8 H 2.418235 5.781952 -1.467806 -0.000010 -0.000002 -0.000002
9 H 0.614497 6.429539 1.220248 0.000005 -0.000008 -0.000013
10 H -0.939146 6.054884 -1.688963 0.000017 -0.000002 0.000000
11 H 3.963784 -2.617005 1.370634 0.000004 -0.000002 0.000007
12 N -4.197591 2.610052 -0.636261 0.003273 0.001292 0.001113
13 N -0.072776 -5.396804 0.950370 -0.000036 0.000107 -0.000014
14 N 4.997373 2.084438 0.882398 -0.000105 0.000010 -0.000002
15 O -5.992580 1.407830 -1.572323 -0.003925 -0.001631 -0.001594
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 373496.3 date: Mon Dec 5 22:36:22 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91752E-07
Largest S eigenvalue : 5.89016E-06
Time after variat. SCF: 370553.7
Time prior to 1st pass: 370553.7
Total DFT energy = -960.261429494474
One electron energy = -3859.933391947626
Coulomb energy = 1747.072562702590
Exchange-Corr. energy = -120.219748810892
Nuclear repulsion energy = 1272.819148561454
Numeric. integr. density = 125.999952211750
Total iterative time = 1067.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000115 -0.000025 0.000044
2 C -1.873677 1.317221 -0.359233 -0.000176 0.000199 -0.000037
3 C -2.149551 -1.491144 -0.666714 0.000018 -0.000046 -0.000040
4 C 0.117376 -2.770325 0.362214 0.000065 0.000035 -0.000035
5 C 2.335799 -1.563868 0.737792 -0.000027 -0.000051 -0.000015
6 C 2.549660 1.069082 0.433720 -0.000038 0.000059 -0.000035
7 C 0.626055 5.376302 -0.551157 -0.000012 -0.000012 0.000010
8 H 2.418235 5.781952 -1.467806 -0.000010 0.000007 -0.000003
9 H 0.614497 6.429539 1.220248 0.000003 -0.000001 0.000002
10 H -0.939146 6.054884 -1.688963 0.000011 0.000002 -0.000014
11 H 3.963784 -2.617005 1.370634 -0.000009 0.000006 0.000013
12 N -4.197591 2.610052 -0.636261 -0.000959 -0.002001 -0.000676
13 N -0.072776 -5.396804 0.950370 -0.000031 0.000011 -0.000004
14 N 4.997373 2.084438 0.882398 -0.000019 -0.000037 0.000007
15 O -5.982580 1.417830 -1.572323 0.001638 0.002523 0.001233
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 375657.5 date: Mon Dec 5 23:12:23 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92117E-07
Largest S eigenvalue : 5.88642E-06
Time after variat. SCF: 372700.3
Time prior to 1st pass: 372700.3
Total DFT energy = -960.261429713127
One electron energy = -3859.805543433304
Coulomb energy = 1747.015122014036
Exchange-Corr. energy = -120.214725784882
Nuclear repulsion energy = 1272.743717491023
Numeric. integr. density = 125.999951366291
Total iterative time = 1066.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000066 -0.000001 -0.000002
2 C -1.873677 1.317221 -0.359233 0.000185 -0.000193 0.000065
3 C -2.149551 -1.491144 -0.666714 -0.000007 0.000043 0.000027
4 C 0.117376 -2.770325 0.362214 -0.000036 -0.000033 0.000008
5 C 2.335799 -1.563868 0.737792 0.000038 0.000088 -0.000030
6 C 2.549660 1.069082 0.433720 0.000061 -0.000065 -0.000013
7 C 0.626055 5.376302 -0.551157 0.000000 0.000029 0.000018
8 H 2.418235 5.781952 -1.467806 -0.000002 -0.000006 0.000000
9 H 0.614497 6.429539 1.220248 -0.000003 -0.000013 -0.000012
10 H -0.939146 6.054884 -1.688963 0.000004 -0.000005 0.000006
11 H 3.963784 -2.617005 1.370634 -0.000010 0.000006 0.000000
12 N -4.197591 2.610052 -0.636261 0.000963 0.002087 0.000691
13 N -0.072776 -5.396804 0.950370 0.000027 0.000045 0.000017
14 N 4.997373 2.084438 0.882398 -0.000013 -0.000002 0.000013
15 O -5.982580 1.397830 -1.572323 -0.001646 -0.002532 -0.001228
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 377885.6 date: Mon Dec 5 23:49:31 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91849E-07
Largest S eigenvalue : 5.88839E-06
Time after variat. SCF: 374912.9
Time prior to 1st pass: 374912.9
Total DFT energy = -960.261436669886
One electron energy = -3860.015995776530
Coulomb energy = 1747.116258845201
Exchange-Corr. energy = -120.218979839814
Nuclear repulsion energy = 1272.857280101258
Numeric. integr. density = 125.999952818016
Total iterative time = 1087.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000061 0.000024 0.000087
2 C -1.873677 1.317221 -0.359233 -0.000363 -0.000039 0.000118
3 C -2.149551 -1.491144 -0.666714 -0.000031 -0.000019 -0.000101
4 C 0.117376 -2.770325 0.362214 0.000032 0.000017 -0.000009
5 C 2.335799 -1.563868 0.737792 -0.000012 -0.000019 -0.000017
6 C 2.549660 1.069082 0.433720 -0.000022 0.000026 -0.000047
7 C 0.626055 5.376302 -0.551157 -0.000002 -0.000006 0.000032
8 H 2.418235 5.781952 -1.467806 -0.000010 0.000003 -0.000006
9 H 0.614497 6.429539 1.220248 0.000001 -0.000004 -0.000004
10 H -0.939146 6.054884 -1.688963 -0.000004 0.000001 -0.000016
11 H 3.963784 -2.617005 1.370634 -0.000011 0.000006 0.000006
12 N -4.197591 2.610052 -0.636261 -0.001026 -0.000666 -0.001368
13 N -0.072776 -5.396804 0.950370 0.000024 0.000000 0.000015
14 N 4.997373 2.084438 0.882398 0.000010 -0.000032 -0.000006
15 O -5.982580 1.407830 -1.562323 0.001591 0.001222 0.001249
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 380252.7 date: Tue Dec 6 00:28:58 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92022E-07
Largest S eigenvalue : 5.88832E-06
Time after variat. SCF: 377269.6
Time prior to 1st pass: 377269.6
Total DFT energy = -960.261436467909
One electron energy = -3859.722189256706
Coulomb energy = 1746.971079528668
Exchange-Corr. energy = -120.215491060064
Nuclear repulsion energy = 1272.705164320193
Numeric. integr. density = 125.999950596740
Total iterative time = 1082.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000005 -0.000049 -0.000043
2 C -1.873677 1.317221 -0.359233 0.000368 0.000041 -0.000088
3 C -2.149551 -1.491144 -0.666714 0.000043 0.000016 0.000087
4 C 0.117376 -2.770325 0.362214 -0.000002 -0.000013 -0.000018
5 C 2.335799 -1.563868 0.737792 0.000024 0.000054 -0.000026
6 C 2.549660 1.069082 0.433720 0.000046 -0.000033 -0.000001
7 C 0.626055 5.376302 -0.551157 -0.000010 0.000021 -0.000003
8 H 2.418235 5.781952 -1.467806 0.000000 -0.000002 0.000002
9 H 0.614497 6.429539 1.220248 -0.000001 -0.000009 -0.000003
10 H -0.939146 6.054884 -1.688963 0.000017 -0.000003 0.000006
11 H 3.963784 -2.617005 1.370634 -0.000014 0.000010 0.000004
12 N -4.197591 2.610052 -0.636261 0.001044 0.000739 0.001399
13 N -0.072776 -5.396804 0.950370 0.000013 0.000054 0.000007
14 N 4.997373 2.084438 0.882398 -0.000024 -0.000044 0.000025
15 O -5.982580 1.407830 -1.582323 -0.001623 -0.001238 -0.001276
16 O -4.450237 4.802480 0.091930 0.000000 0.000000 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 382493.4 date: Tue Dec 6 01:06:19 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92062E-07
Largest S eigenvalue : 5.88902E-06
Time after variat. SCF: 379494.0
Time prior to 1st pass: 379494.0
Total DFT energy = -960.261435141117
One electron energy = -3860.062597380656
Coulomb energy = 1747.142464856241
Exchange-Corr. energy = -120.217112943986
Nuclear repulsion energy = 1272.875810327285
Numeric. integr. density = 125.999950833806
Total iterative time = 1042.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000084 0.000001 0.000040
2 C -1.873677 1.317221 -0.359233 0.000006 0.000412 0.000104
3 C -2.149551 -1.491144 -0.666714 -0.000075 -0.000015 -0.000068
4 C 0.117376 -2.770325 0.362214 0.000039 0.000018 -0.000009
5 C 2.335799 -1.563868 0.737792 -0.000005 -0.000013 -0.000021
6 C 2.549660 1.069082 0.433720 -0.000010 0.000031 -0.000022
7 C 0.626055 5.376302 -0.551157 -0.000117 0.000012 0.000062
8 H 2.418235 5.781952 -1.467806 -0.000022 0.000007 -0.000010
9 H 0.614497 6.429539 1.220248 0.000012 -0.000018 -0.000008
10 H -0.939146 6.054884 -1.688963 -0.000039 -0.000013 0.000011
11 H 3.963784 -2.617005 1.370634 -0.000001 0.000000 0.000010
12 N -4.197591 2.610052 -0.636261 -0.001354 0.000853 0.000089
13 N -0.072776 -5.396804 0.950370 -0.000031 -0.000014 0.000007
14 N 4.997373 2.084438 0.882398 0.000027 -0.000011 0.000015
15 O -5.982580 1.407830 -1.572323 0.000158 -0.000723 -0.000257
16 O -4.440237 4.802480 0.091930 0.001357 -0.000549 0.000016
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 384660.3 date: Tue Dec 6 01:42:26 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91803E-07
Largest S eigenvalue : 5.88758E-06
Time after variat. SCF: 381647.7
Time prior to 1st pass: 381647.7
Total DFT energy = -960.261436787607
One electron energy = -3859.677753936778
Coulomb energy = 1746.946064164880
Exchange-Corr. energy = -120.216516872047
Nuclear repulsion energy = 1272.686769856338
Numeric. integr. density = 125.999952478191
Total iterative time = 1786.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000042 0.000002 -0.000004
2 C -1.873677 1.317221 -0.359233 0.000005 -0.000420 -0.000062
3 C -2.149551 -1.491144 -0.666714 0.000082 0.000008 0.000037
4 C 0.117376 -2.770325 0.362214 -0.000019 -0.000034 -0.000014
5 C 2.335799 -1.563868 0.737792 0.000021 0.000039 -0.000026
6 C 2.549660 1.069082 0.433720 0.000042 -0.000030 -0.000027
7 C 0.626055 5.376302 -0.551157 0.000095 0.000023 -0.000029
8 H 2.418235 5.781952 -1.467806 0.000007 -0.000010 0.000008
9 H 0.614497 6.429539 1.220248 -0.000012 -0.000006 -0.000015
10 H -0.939146 6.054884 -1.688963 0.000065 0.000003 -0.000012
11 H 3.963784 -2.617005 1.370634 0.000003 -0.000001 0.000010
12 N -4.197591 2.610052 -0.636261 0.001393 -0.000623 -0.000020
13 N -0.072776 -5.396804 0.950370 -0.000060 0.000052 -0.000011
14 N 4.997373 2.084438 0.882398 -0.000063 0.000038 0.000009
15 O -5.982580 1.407830 -1.572323 -0.000262 0.000651 0.000211
16 O -4.460237 4.802480 0.091930 -0.001325 0.000428 -0.000047
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 387609.8 date: Tue Dec 6 02:31:35 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92125E-07
Largest S eigenvalue : 5.88772E-06
Time after variat. SCF: 384580.8
Time prior to 1st pass: 384580.9
Total DFT energy = -960.261415478869
One electron energy = -3859.466488890252
Coulomb energy = 1746.838547183679
Exchange-Corr. energy = -120.212740098387
Nuclear repulsion energy = 1272.579266326090
Numeric. integr. density = 125.999951085111
Total iterative time = 1808.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000243 -0.000111 -0.000035
2 C -1.873677 1.317221 -0.359233 0.000567 -0.000458 -0.000079
3 C -2.149551 -1.491144 -0.666714 0.000019 0.000005 0.000013
4 C 0.117376 -2.770325 0.362214 -0.000025 -0.000035 -0.000005
5 C 2.335799 -1.563868 0.737792 0.000038 0.000076 -0.000036
6 C 2.549660 1.069082 0.433720 0.000167 -0.000063 0.000014
7 C 0.626055 5.376302 -0.551157 -0.000054 0.000028 0.000060
8 H 2.418235 5.781952 -1.467806 -0.000034 0.000014 -0.000011
9 H 0.614497 6.429539 1.220248 0.000018 -0.000002 -0.000006
10 H -0.939146 6.054884 -1.688963 0.000026 0.000018 -0.000036
11 H 3.963784 -2.617005 1.370634 0.000006 0.000000 0.000006
12 N -4.197591 2.610052 -0.636261 0.000438 -0.004275 -0.001118
13 N -0.072776 -5.396804 0.950370 -0.000078 0.000084 -0.000023
14 N 4.997373 2.084438 0.882398 -0.000147 -0.000055 -0.000006
15 O -5.982580 1.407830 -1.572323 -0.000387 -0.000680 -0.000493
16 O -4.450237 4.812480 0.091930 -0.000452 0.005506 0.001721
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 390569.3 date: Tue Dec 6 03:20:55 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91742E-07
Largest S eigenvalue : 5.88878E-06
Time after variat. SCF: 387528.3
Time prior to 1st pass: 387528.3
Total DFT energy = -960.261414594923
One electron energy = -3860.273085552446
Coulomb energy = 1747.248849361513
Exchange-Corr. energy = -120.221718223844
Nuclear repulsion energy = 1272.984539819855
Numeric. integr. density = 125.999952503552
Total iterative time = 1801.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000283 0.000085 0.000074
2 C -1.873677 1.317221 -0.359233 -0.000563 0.000472 0.000111
3 C -2.149551 -1.491144 -0.666714 -0.000010 -0.000008 -0.000024
4 C 0.117376 -2.770325 0.362214 0.000051 0.000030 -0.000022
5 C 2.335799 -1.563868 0.737792 -0.000031 -0.000035 -0.000012
6 C 2.549660 1.069082 0.433720 -0.000144 0.000059 -0.000063
7 C 0.626055 5.376302 -0.551157 0.000042 -0.000005 -0.000032
8 H 2.418235 5.781952 -1.467806 0.000012 -0.000017 0.000011
9 H 0.614497 6.429539 1.220248 -0.000019 -0.000019 -0.000015
10 H -0.939146 6.054884 -1.688963 -0.000003 -0.000025 0.000033
11 H 3.963784 -2.617005 1.370634 -0.000004 -0.000002 0.000013
12 N -4.197591 2.610052 -0.636261 -0.000408 0.004621 0.001246
13 N -0.072776 -5.396804 0.950370 -0.000061 -0.000023 0.000003
14 N 4.997373 2.084438 0.882398 0.000057 0.000144 0.000029
15 O -5.982580 1.407830 -1.572323 0.000320 0.000642 0.000469
16 O -4.450237 4.792480 0.091930 0.000485 -0.005801 -0.001827
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 393478.0 date: Tue Dec 6 04:09:23 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91874E-07
Largest S eigenvalue : 5.89057E-06
Time after variat. SCF: 390414.7
Time prior to 1st pass: 390414.7
Total DFT energy = -960.261437812090
One electron energy = -3859.758367909819
Coulomb energy = 1746.989339798537
Exchange-Corr. energy = -120.215715719111
Nuclear repulsion energy = 1272.723306018302
Numeric. integr. density = 125.999951631203
Total iterative time = 1043.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000005 -0.000007 0.000021
2 C -1.873677 1.317221 -0.359233 0.000067 -0.000111 0.000185
3 C -2.149551 -1.491144 -0.666714 -0.000010 -0.000014 0.000041
4 C 0.117376 -2.770325 0.362214 0.000011 -0.000002 -0.000018
5 C 2.335799 -1.563868 0.737792 0.000005 0.000021 -0.000023
6 C 2.549660 1.069082 0.433720 0.000036 -0.000015 -0.000030
7 C 0.626055 5.376302 -0.551157 0.000014 0.000016 0.000006
8 H 2.418235 5.781952 -1.467806 0.000001 0.000000 0.000008
9 H 0.614497 6.429539 1.220248 0.000002 0.000007 0.000003
10 H -0.939146 6.054884 -1.688963 0.000023 0.000001 -0.000012
11 H 3.963784 -2.617005 1.370634 -0.000014 0.000010 0.000005
12 N -4.197591 2.610052 -0.636261 0.000028 -0.001134 -0.001241
13 N -0.072776 -5.396804 0.950370 -0.000006 0.000029 0.000016
14 N 4.997373 2.084438 0.882398 -0.000019 -0.000040 0.000001
15 O -5.982580 1.407830 -1.572323 -0.000171 -0.000542 0.000006
16 O -4.450237 4.802480 0.101930 0.000033 0.001771 0.001020
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 395642.5 date: Tue Dec 6 04:45:28 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91996E-07
Largest S eigenvalue : 5.88600E-06
Time after variat. SCF: 392567.4
Time prior to 1st pass: 392567.4
Total DFT energy = -960.261437705609
One electron energy = -3859.979528837213
Coulomb energy = 1747.097804360013
Exchange-Corr. energy = -120.218748745161
Nuclear repulsion energy = 1272.839035516752
Numeric. integr. density = 125.999951704179
Total iterative time = 1182.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000044 -0.000021 0.000021
2 C -1.873677 1.317221 -0.359233 -0.000068 0.000118 -0.000160
3 C -2.149551 -1.491144 -0.666714 0.000023 0.000011 -0.000052
4 C 0.117376 -2.770325 0.362214 0.000018 0.000005 -0.000010
5 C 2.335799 -1.563868 0.737792 0.000007 0.000016 -0.000020
6 C 2.549660 1.069082 0.433720 -0.000012 0.000008 -0.000018
7 C 0.626055 5.376302 -0.551157 -0.000027 -0.000001 0.000022
8 H 2.418235 5.781952 -1.467806 -0.000011 0.000001 -0.000012
9 H 0.614497 6.429539 1.220248 -0.000002 -0.000020 -0.000011
10 H -0.939146 6.054884 -1.688963 -0.000010 -0.000003 0.000003
11 H 3.963784 -2.617005 1.370634 -0.000010 0.000005 0.000007
12 N -4.197591 2.610052 -0.636261 0.000005 0.001242 0.001269
13 N -0.072776 -5.396804 0.950370 0.000032 0.000027 0.000002
14 N 4.997373 2.084438 0.882398 -0.000004 -0.000025 0.000018
15 O -5.982580 1.407830 -1.572323 0.000131 0.000519 -0.000026
16 O -4.450237 4.802480 0.081930 -0.000033 -0.001843 -0.001028
17 O 1.828772 -6.550042 1.615520 0.000000 0.000000 0.000000
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 398023.9 date: Tue Dec 6 05:25:09 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91678E-07
Largest S eigenvalue : 5.88772E-06
Time after variat. SCF: 394926.4
Time prior to 1st pass: 394926.4
Total DFT energy = -960.261417683441
One electron energy = -3859.590747866086
Coulomb energy = 1746.905677960292
Exchange-Corr. energy = -120.213560068380
Nuclear repulsion energy = 1272.637212290732
Numeric. integr. density = 125.999951396672
Total iterative time = 1086.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000034 -0.000033 0.000029
2 C -1.873677 1.317221 -0.359233 -0.000009 0.000006 0.000008
3 C -2.149551 -1.491144 -0.666714 -0.000008 -0.000004 -0.000007
4 C 0.117376 -2.770325 0.362214 0.000040 0.000442 -0.000138
5 C 2.335799 -1.563868 0.737792 -0.000127 -0.000138 -0.000032
6 C 2.549660 1.069082 0.433720 0.000065 0.000105 -0.000023
7 C 0.626055 5.376302 -0.551157 -0.000003 0.000010 0.000013
8 H 2.418235 5.781952 -1.467806 -0.000006 0.000001 -0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000007 -0.000007
10 H -0.939146 6.054884 -1.688963 0.000010 -0.000003 -0.000002
11 H 3.963784 -2.617005 1.370634 0.000050 -0.000012 0.000031
12 N -4.197591 2.610052 -0.636261 0.000008 0.000022 0.000010
13 N -0.072776 -5.396804 0.950370 -0.003827 0.001358 -0.000928
14 N 4.997373 2.084438 0.882398 -0.000124 0.000002 -0.000006
15 O -5.982580 1.407830 -1.572323 0.000001 -0.000007 -0.000003
16 O -4.450237 4.802480 0.091930 0.000000 -0.000015 -0.000002
17 O 1.838772 -6.550042 1.615520 0.004807 -0.001992 0.001369
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 400399.4 date: Tue Dec 6 06:04:45 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92189E-07
Largest S eigenvalue : 5.88885E-06
Time after variat. SCF: 397287.3
Time prior to 1st pass: 397287.3
Total DFT energy = -960.261419877866
One electron energy = -3860.155769195317
Coulomb energy = 1747.189228742861
Exchange-Corr. energy = -120.221107193065
Nuclear repulsion energy = 1272.926227767655
Numeric. integr. density = 125.999951953645
Total iterative time = 1729.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000013 0.000005 0.000006
2 C -1.873677 1.317221 -0.359233 0.000021 0.000010 0.000017
3 C -2.149551 -1.491144 -0.666714 0.000002 0.000006 0.000002
4 C 0.117376 -2.770325 0.362214 -0.000016 -0.000420 0.000107
5 C 2.335799 -1.563868 0.737792 0.000141 0.000203 -0.000018
6 C 2.549660 1.069082 0.433720 -0.000040 -0.000114 -0.000026
7 C 0.626055 5.376302 -0.551157 -0.000010 0.000010 0.000014
8 H 2.418235 5.781952 -1.467806 -0.000013 -0.000002 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 -0.000011 -0.000011
10 H -0.939146 6.054884 -1.688963 0.000012 -0.000003 -0.000001
11 H 3.963784 -2.617005 1.370634 -0.000031 -0.000004 -0.000004
12 N -4.197591 2.610052 -0.636261 0.000007 0.000105 0.000031
13 N -0.072776 -5.396804 0.950370 0.003588 -0.001453 0.000931
14 N 4.997373 2.084438 0.882398 0.000048 0.000044 0.000027
15 O -5.982580 1.407830 -1.572323 -0.000028 -0.000026 -0.000014
16 O -4.450237 4.802480 0.091930 0.000011 -0.000068 -0.000019
17 O 1.818772 -6.550042 1.615520 -0.004778 0.001978 -0.001376
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 403257.4 date: Tue Dec 6 06:52:23 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91743E-07
Largest S eigenvalue : 5.88912E-06
Time after variat. SCF: 400128.9
Time prior to 1st pass: 400128.9
Total DFT energy = -960.261431474238
One electron energy = -3860.196873626532
Coulomb energy = 1747.210878012305
Exchange-Corr. energy = -120.219743889383
Nuclear repulsion energy = 1272.944308029371
Numeric. integr. density = 125.999952308114
Total iterative time = 1788.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000018 -0.000014 0.000007
2 C -1.873677 1.317221 -0.359233 0.000054 0.000016 0.000022
3 C -2.149551 -1.491144 -0.666714 -0.000053 -0.000064 -0.000011
4 C 0.117376 -2.770325 0.362214 0.000395 -0.000491 0.000221
5 C 2.335799 -1.563868 0.737792 0.000096 0.000082 -0.000002
6 C 2.549660 1.069082 0.433720 0.000002 -0.000096 -0.000018
7 C 0.626055 5.376302 -0.551157 -0.000007 0.000009 0.000015
8 H 2.418235 5.781952 -1.467806 -0.000014 -0.000002 0.000001
9 H 0.614497 6.429539 1.220248 0.000001 -0.000012 -0.000012
10 H -0.939146 6.054884 -1.688963 0.000012 -0.000004 0.000000
11 H 3.963784 -2.617005 1.370634 0.000006 -0.000044 0.000016
12 N -4.197591 2.610052 -0.636261 -0.000003 0.000095 0.000028
13 N -0.072776 -5.396804 0.950370 0.001531 -0.002331 0.000694
14 N 4.997373 2.084438 0.882398 0.000031 0.000053 0.000027
15 O -5.982580 1.407830 -1.572323 -0.000020 -0.000022 -0.000010
16 O -4.450237 4.802480 0.091930 0.000016 -0.000069 -0.000019
17 O 1.828772 -6.540042 1.615520 -0.001957 0.002484 -0.000917
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 406218.6 date: Tue Dec 6 07:41:44 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92119E-07
Largest S eigenvalue : 5.88744E-06
Time after variat. SCF: 403071.5
Time prior to 1st pass: 403071.6
Total DFT energy = -960.261428604846
One electron energy = -3859.543738445557
Coulomb energy = 1746.879259139235
Exchange-Corr. energy = -120.215589521001
Nuclear repulsion energy = 1272.618640222478
Numeric. integr. density = 125.999951160396
Total iterative time = 1082.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000057 -0.000034 0.000036
2 C -1.873677 1.317221 -0.359233 -0.000030 -0.000007 -0.000003
3 C -2.149551 -1.491144 -0.666714 0.000060 0.000063 0.000021
4 C 0.117376 -2.770325 0.362214 -0.000349 0.000476 -0.000241
5 C 2.335799 -1.563868 0.737792 -0.000108 -0.000025 -0.000046
6 C 2.549660 1.069082 0.433720 0.000011 0.000088 -0.000032
7 C 0.626055 5.376302 -0.551157 -0.000004 0.000004 0.000009
8 H 2.418235 5.781952 -1.467806 -0.000007 0.000001 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 -0.000006 -0.000008
10 H -0.939146 6.054884 -1.688963 0.000010 -0.000001 -0.000003
11 H 3.963784 -2.617005 1.370634 -0.000005 0.000038 0.000005
12 N -4.197591 2.610052 -0.636261 0.000068 0.000025 0.000021
13 N -0.072776 -5.396804 0.950370 -0.001805 0.002401 -0.000736
14 N 4.997373 2.084438 0.882398 -0.000120 -0.000047 -0.000011
15 O -5.982580 1.407830 -1.572323 -0.000040 -0.000019 -0.000016
16 O -4.450237 4.802480 0.091930 -0.000016 -0.000001 0.000000
17 O 1.828772 -6.560042 1.615520 0.002032 -0.002579 0.000940
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 408465.8 date: Tue Dec 6 08:19:11 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92048E-07
Largest S eigenvalue : 5.88910E-06
Time after variat. SCF: 405301.2
Time prior to 1st pass: 405301.2
Total DFT energy = -960.261438571936
One electron energy = -3859.736410760061
Coulomb energy = 1746.977446431414
Exchange-Corr. energy = -120.216141869947
Nuclear repulsion energy = 1272.713667626658
Numeric. integr. density = 125.999951401384
Total iterative time = 1087.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000036 -0.000023 0.000026
2 C -1.873677 1.317221 -0.359233 -0.000015 -0.000009 0.000000
3 C -2.149551 -1.491144 -0.666714 -0.000007 0.000036 0.000044
4 C 0.117376 -2.770325 0.362214 -0.000096 0.000264 0.000091
5 C 2.335799 -1.563868 0.737792 -0.000058 -0.000031 -0.000014
6 C 2.549660 1.069082 0.433720 0.000027 0.000041 -0.000036
7 C 0.626055 5.376302 -0.551157 -0.000006 0.000007 0.000013
8 H 2.418235 5.781952 -1.467806 -0.000003 0.000001 -0.000002
9 H 0.614497 6.429539 1.220248 0.000000 -0.000005 -0.000003
10 H -0.939146 6.054884 -1.688963 0.000006 0.000000 -0.000005
11 H 3.963784 -2.617005 1.370634 0.000005 0.000008 0.000014
12 N -4.197591 2.610052 -0.636261 0.000015 0.000019 0.000017
13 N -0.072776 -5.396804 0.950370 -0.001117 0.000674 -0.001257
14 N 4.997373 2.084438 0.882398 -0.000054 -0.000058 -0.000007
15 O -5.982580 1.407830 -1.572323 -0.000011 -0.000008 -0.000007
16 O -4.450237 4.802480 0.091930 -0.000005 -0.000004 -0.000003
17 O 1.828772 -6.550042 1.625520 0.001435 -0.000976 0.000875
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 410839.3 date: Tue Dec 6 08:58:45 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91821E-07
Largest S eigenvalue : 5.88743E-06
Time after variat. SCF: 407660.1
Time prior to 1st pass: 407660.1
Total DFT energy = -960.261438195382
One electron energy = -3860.001604864843
Coulomb energy = 1747.109826774474
Exchange-Corr. energy = -120.218332014079
Nuclear repulsion energy = 1272.848671909066
Numeric. integr. density = 125.999951911658
Total iterative time = 1065.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000011 -0.000002 0.000014
2 C -1.873677 1.317221 -0.359233 0.000022 0.000011 0.000027
3 C -2.149551 -1.491144 -0.666714 0.000015 -0.000044 -0.000054
4 C 0.117376 -2.770325 0.362214 0.000129 -0.000249 -0.000122
5 C 2.335799 -1.563868 0.737792 0.000067 0.000067 -0.000030
6 C 2.549660 1.069082 0.433720 -0.000006 -0.000052 -0.000013
7 C 0.626055 5.376302 -0.551157 -0.000007 0.000008 0.000015
8 H 2.418235 5.781952 -1.467806 -0.000008 -0.000001 -0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000009 -0.000006
10 H -0.939146 6.054884 -1.688963 0.000008 -0.000002 -0.000004
11 H 3.963784 -2.617005 1.370634 -0.000020 0.000000 0.000001
12 N -4.197591 2.610052 -0.636261 0.000016 0.000073 0.000015
13 N -0.072776 -5.396804 0.950370 0.001007 -0.000587 0.001230
14 N 4.997373 2.084438 0.882398 0.000024 0.000007 0.000026
15 O -5.982580 1.407830 -1.572323 -0.000033 -0.000022 -0.000014
16 O -4.450237 4.802480 0.091930 0.000005 -0.000043 -0.000009
17 O 1.828772 -6.550042 1.605520 -0.001368 0.000907 -0.000843
18 O -2.163464 -6.385466 0.787474 0.000000 0.000000 0.000000
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 413011.8 date: Tue Dec 6 09:34:57 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91796E-07
Largest S eigenvalue : 5.88521E-06
Time after variat. SCF: 409821.5
Time prior to 1st pass: 409821.5
Total DFT energy = -960.261412994016
One electron energy = -3860.178677646079
Coulomb energy = 1747.195803149291
Exchange-Corr. energy = -120.221231645861
Nuclear repulsion energy = 1272.942693148634
Numeric. integr. density = 125.999951305100
Total iterative time = 1127.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000104 0.000027 -0.000017
2 C -1.873677 1.317221 -0.359233 0.000085 0.000014 -0.000002
3 C -2.149551 -1.491144 -0.666714 -0.000074 -0.000012 -0.000005
4 C 0.117376 -2.770325 0.362214 -0.000300 -0.000551 -0.000002
5 C 2.335799 -1.563868 0.737792 0.000096 0.000070 -0.000020
6 C 2.549660 1.069082 0.433720 0.000032 -0.000114 -0.000009
7 C 0.626055 5.376302 -0.551157 -0.000005 0.000012 0.000021
8 H 2.418235 5.781952 -1.467806 0.000002 0.000003 -0.000007
9 H 0.614497 6.429539 1.220248 0.000000 -0.000002 0.000002
10 H -0.939146 6.054884 -1.688963 0.000005 -0.000001 -0.000006
11 H 3.963784 -2.617005 1.370634 0.000031 -0.000001 0.000014
12 N -4.197591 2.610052 -0.636261 -0.000076 0.000051 -0.000014
13 N -0.072776 -5.396804 0.950370 -0.004587 -0.001472 -0.000352
14 N 4.997373 2.084438 0.882398 -0.000003 0.000000 0.000022
15 O -5.982580 1.407830 -1.572323 0.000037 0.000010 0.000008
16 O -4.450237 4.802480 0.091930 0.000011 -0.000029 -0.000001
17 O 1.828772 -6.550042 1.615520 -0.001029 -0.000160 -0.000214
18 O -2.153464 -6.385466 0.787474 0.005763 0.002111 0.000549
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 415246.0 date: Tue Dec 6 10:12:11 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92070E-07
Largest S eigenvalue : 5.89141E-06
Time after variat. SCF: 412042.5
Time prior to 1st pass: 412042.5
Total DFT energy = -960.261416615890
One electron energy = -3859.552640790675
Coulomb energy = 1746.883183123155
Exchange-Corr. energy = -120.212895588169
Nuclear repulsion energy = 1272.620936639798
Numeric. integr. density = 125.999952086659
Total iterative time = 1728.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000129 -0.000033 0.000047
2 C -1.873677 1.317221 -0.359233 -0.000083 -0.000015 0.000025
3 C -2.149551 -1.491144 -0.666714 0.000071 -0.000016 0.000008
4 C 0.117376 -2.770325 0.362214 0.000323 0.000512 -0.000020
5 C 2.335799 -1.563868 0.737792 -0.000119 -0.000071 -0.000028
6 C 2.549660 1.069082 0.433720 0.000004 0.000122 -0.000041
7 C 0.626055 5.376302 -0.551157 -0.000010 0.000013 0.000011
8 H 2.418235 5.781952 -1.467806 -0.000009 -0.000002 0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000012 -0.000011
10 H -0.939146 6.054884 -1.688963 0.000010 -0.000002 -0.000002
11 H 3.963784 -2.617005 1.370634 -0.000011 -0.000015 0.000014
12 N -4.197591 2.610052 -0.636261 0.000097 0.000069 0.000051
13 N -0.072776 -5.396804 0.950370 0.004061 0.001498 0.000260
14 N 4.997373 2.084438 0.882398 -0.000090 0.000029 -0.000006
15 O -5.982580 1.407830 -1.572323 -0.000078 -0.000047 -0.000029
16 O -4.450237 4.802480 0.091930 -0.000006 -0.000034 -0.000015
17 O 1.828772 -6.550042 1.615520 0.001147 0.000030 0.000265
18 O -2.173464 -6.385466 0.787474 -0.005404 -0.001962 -0.000511
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 418103.3 date: Tue Dec 6 10:59:49 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91840E-07
Largest S eigenvalue : 5.88601E-06
Time after variat. SCF: 414883.6
Time prior to 1st pass: 414883.6
Total DFT energy = -960.261432493698
One electron energy = -3860.189146415749
Coulomb energy = 1747.206060423525
Exchange-Corr. energy = -120.219394346850
Nuclear repulsion energy = 1272.941047845376
Numeric. integr. density = 125.999952129293
Total iterative time = 1793.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000050 -0.000008 0.000001
2 C -1.873677 1.317221 -0.359233 0.000043 0.000014 0.000022
3 C -2.149551 -1.491144 -0.666714 -0.000019 -0.000050 -0.000029
4 C 0.117376 -2.770325 0.362214 -0.000602 -0.000418 0.000010
5 C 2.335799 -1.563868 0.737792 0.000098 0.000044 0.000012
6 C 2.549660 1.069082 0.433720 -0.000014 -0.000102 -0.000026
7 C 0.626055 5.376302 -0.551157 -0.000006 0.000011 0.000014
8 H 2.418235 5.781952 -1.467806 -0.000013 -0.000001 -0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000011 -0.000011
10 H -0.939146 6.054884 -1.688963 0.000012 -0.000004 0.000000
11 H 3.963784 -2.617005 1.370634 0.000001 0.000003 0.000009
12 N -4.197591 2.610052 -0.636261 -0.000029 0.000095 0.000017
13 N -0.072776 -5.396804 0.950370 -0.001731 -0.002134 -0.000003
14 N 4.997373 2.084438 0.882398 0.000007 0.000055 0.000022
15 O -5.982580 1.407830 -1.572323 -0.000001 -0.000008 -0.000001
16 O -4.450237 4.802480 0.091930 0.000015 -0.000064 -0.000016
17 O 1.828772 -6.550042 1.615520 0.000246 0.000435 0.000006
18 O -2.163464 -6.375466 0.787474 0.002051 0.002223 -0.000053
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 421189.2 date: Tue Dec 6 11:51:15 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92028E-07
Largest S eigenvalue : 5.89060E-06
Time after variat. SCF: 417952.4
Time prior to 1st pass: 417952.5
Total DFT energy = -960.261432070400
One electron energy = -3859.548840754594
Coulomb energy = 1746.880598646468
Exchange-Corr. energy = -120.215008848818
Nuclear repulsion energy = 1272.621818886545
Numeric. integr. density = 125.999951265762
Total iterative time = 1729.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000088 -0.000017 0.000038
2 C -1.873677 1.317221 -0.359233 -0.000033 -0.000007 0.000007
3 C -2.149551 -1.491144 -0.666714 0.000028 0.000045 0.000018
4 C 0.117376 -2.770325 0.362214 0.000621 0.000408 -0.000036
5 C 2.335799 -1.563868 0.737792 -0.000091 -0.000004 -0.000060
6 C 2.549660 1.069082 0.433720 0.000038 0.000097 -0.000023
7 C 0.626055 5.376302 -0.551157 -0.000006 0.000013 0.000015
8 H 2.418235 5.781952 -1.467806 -0.000009 -0.000002 0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000010 -0.000011
10 H -0.939146 6.054884 -1.688963 0.000011 -0.000003 -0.000002
11 H 3.963784 -2.617005 1.370634 0.000002 -0.000006 0.000011
12 N -4.197591 2.610052 -0.636261 0.000085 0.000069 0.000041
13 N -0.072776 -5.396804 0.950370 0.001553 0.002188 -0.000018
14 N 4.997373 2.084438 0.882398 -0.000098 0.000036 0.000001
15 O -5.982580 1.407830 -1.572323 -0.000072 -0.000041 -0.000031
16 O -4.450237 4.802480 0.091930 -0.000007 -0.000031 -0.000009
17 O 1.828772 -6.550042 1.615520 -0.000178 -0.000496 0.000014
18 O -2.163464 -6.395466 0.787474 -0.001966 -0.002214 0.000066
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 424047.0 date: Tue Dec 6 12:38:52 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91874E-07
Largest S eigenvalue : 5.89585E-06
Time after variat. SCF: 420796.9
Time prior to 1st pass: 420796.9
Total DFT energy = -960.261440683271
One electron energy = -3859.840793084646
Coulomb energy = 1747.028577659938
Exchange-Corr. energy = -120.217683855652
Nuclear repulsion energy = 1272.768458597089
Numeric. integr. density = 125.999951346477
Total iterative time = 1066.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000013 -0.000013 0.000023
2 C -1.873677 1.317221 -0.359233 0.000011 0.000001 0.000009
3 C -2.149551 -1.491144 -0.666714 0.000008 -0.000010 -0.000025
4 C 0.117376 -2.770325 0.362214 0.000062 0.000021 0.000199
5 C 2.335799 -1.563868 0.737792 -0.000009 0.000049 0.000018
6 C 2.549660 1.069082 0.433720 0.000027 -0.000015 -0.000036
7 C 0.626055 5.376302 -0.551157 -0.000006 0.000008 0.000015
8 H 2.418235 5.781952 -1.467806 -0.000004 0.000001 -0.000002
9 H 0.614497 6.429539 1.220248 0.000000 -0.000005 -0.000003
10 H -0.939146 6.054884 -1.688963 0.000006 0.000000 -0.000005
11 H 3.963784 -2.617005 1.370634 -0.000012 0.000009 0.000013
12 N -4.197591 2.610052 -0.636261 0.000011 0.000031 0.000011
13 N -0.072776 -5.396804 0.950370 -0.000263 0.000093 -0.000911
14 N 4.997373 2.084438 0.882398 -0.000015 -0.000037 -0.000007
15 O -5.982580 1.407830 -1.572323 -0.000017 -0.000010 -0.000006
16 O -4.450237 4.802480 0.091930 -0.000003 -0.000011 -0.000003
17 O 1.828772 -6.550042 1.615520 -0.000315 -0.000082 0.000237
18 O -2.163464 -6.385466 0.797474 0.000518 -0.000081 0.000462
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 426278.4 date: Tue Dec 6 13:16:04 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91991E-07
Largest S eigenvalue : 5.88083E-06
Time after variat. SCF: 423012.9
Time prior to 1st pass: 423012.9
Total DFT energy = -960.261440867474
One electron energy = -3859.897063179939
Coulomb energy = 1747.058630554687
Exchange-Corr. energy = -120.216780983458
Nuclear repulsion energy = 1272.793772741236
Numeric. integr. density = 125.999951979292
Total iterative time = 1064.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000041 -0.000012 0.000020
2 C -1.873677 1.317221 -0.359233 -0.000006 0.000001 0.000018
3 C -2.149551 -1.491144 -0.666714 0.000005 0.000006 0.000012
4 C 0.117376 -2.770325 0.362214 -0.000031 -0.000019 -0.000226
5 C 2.335799 -1.563868 0.737792 0.000019 -0.000014 -0.000062
6 C 2.549660 1.069082 0.433720 -0.000004 0.000009 -0.000012
7 C 0.626055 5.376302 -0.551157 -0.000006 0.000007 0.000013
8 H 2.418235 5.781952 -1.467806 -0.000007 0.000000 -0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000008 -0.000005
10 H -0.939146 6.054884 -1.688963 0.000008 -0.000001 -0.000004
11 H 3.963784 -2.617005 1.370634 -0.000010 0.000006 -0.000001
12 N -4.197591 2.610052 -0.636261 0.000025 0.000061 0.000021
13 N -0.072776 -5.396804 0.950370 0.000296 -0.000029 0.000931
14 N 4.997373 2.084438 0.882398 -0.000009 -0.000019 0.000027
15 O -5.982580 1.407830 -1.572323 -0.000033 -0.000021 -0.000016
16 O -4.450237 4.802480 0.091930 0.000002 -0.000033 -0.000009
17 O 1.828772 -6.550042 1.615520 0.000306 0.000066 -0.000244
18 O -2.163464 -6.385466 0.777474 -0.000559 0.000028 -0.000457
19 O 5.246321 4.357849 1.317524 0.000000 0.000000 0.000000
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 428444.5 date: Tue Dec 6 13:52:10 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91367E-07
Largest S eigenvalue : 5.88856E-06
Time after variat. SCF: 425162.7
Time prior to 1st pass: 425162.7
Total DFT energy = -960.261436902989
One electron energy = -3859.671603197386
Coulomb energy = 1746.943004853331
Exchange-Corr. energy = -120.216550234342
Nuclear repulsion energy = 1272.683711675407
Numeric. integr. density = 125.999951521777
Total iterative time = 1808.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000070 -0.000003 0.000020
2 C -1.873677 1.317221 -0.359233 -0.000029 0.000000 0.000009
3 C -2.149551 -1.491144 -0.666714 0.000016 -0.000003 -0.000003
4 C 0.117376 -2.770325 0.362214 -0.000005 -0.000054 0.000001
5 C 2.335799 -1.563868 0.737792 -0.000032 0.000058 -0.000062
6 C 2.549660 1.069082 0.433720 -0.000016 -0.000469 -0.000110
7 C 0.626055 5.376302 -0.551157 -0.000088 0.000038 -0.000035
8 H 2.418235 5.781952 -1.467806 -0.000050 0.000009 -0.000021
9 H 0.614497 6.429539 1.220248 0.000002 -0.000012 -0.000019
10 H -0.939146 6.054884 -1.688963 -0.000002 -0.000009 -0.000005
11 H 3.963784 -2.617005 1.370634 0.000003 -0.000008 0.000008
12 N -4.197591 2.610052 -0.636261 0.000045 0.000071 0.000033
13 N -0.072776 -5.396804 0.950370 -0.000076 0.000071 -0.000014
14 N 4.997373 2.084438 0.882398 -0.001442 -0.000606 -0.000145
15 O -5.982580 1.407830 -1.572323 -0.000044 -0.000027 -0.000017
16 O -4.450237 4.802480 0.091930 -0.000002 -0.000036 -0.000009
17 O 1.828772 -6.550042 1.615520 0.000043 -0.000044 0.000015
18 O -2.163464 -6.385466 0.787474 0.000009 -0.000020 0.000006
19 O 5.256321 4.357849 1.317524 0.001365 0.000342 0.000242
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 431549.5 date: Tue Dec 6 14:43:55 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92503E-07
Largest S eigenvalue : 5.88798E-06
Time after variat. SCF: 428250.0
Time prior to 1st pass: 428250.0
Total DFT energy = -960.261436160584
One electron energy = -3860.066121512914
Coulomb energy = 1747.143645162586
Exchange-Corr. energy = -120.217838185438
Nuclear repulsion energy = 1272.878878375183
Numeric. integr. density = 125.999951984015
Total iterative time = 1786.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000031 -0.000022 0.000019
2 C -1.873677 1.317221 -0.359233 0.000039 0.000008 0.000020
3 C -2.149551 -1.491144 -0.666714 -0.000007 -0.000001 -0.000009
4 C 0.117376 -2.770325 0.362214 0.000031 0.000049 -0.000028
5 C 2.335799 -1.563868 0.737792 0.000040 -0.000017 0.000014
6 C 2.549660 1.069082 0.433720 0.000040 0.000467 0.000061
7 C 0.626055 5.376302 -0.551157 0.000077 -0.000014 0.000064
8 H 2.418235 5.781952 -1.467806 0.000029 -0.000012 0.000022
9 H 0.614497 6.429539 1.220248 -0.000001 -0.000009 -0.000002
10 H -0.939146 6.054884 -1.688963 0.000025 0.000002 0.000002
11 H 3.963784 -2.617005 1.370634 -0.000001 0.000005 0.000012
12 N -4.197591 2.610052 -0.636261 0.000009 0.000091 0.000023
13 N -0.072776 -5.396804 0.950370 -0.000060 -0.000011 -0.000005
14 N 4.997373 2.084438 0.882398 0.001345 0.000692 0.000167
15 O -5.982580 1.407830 -1.572323 -0.000026 -0.000020 -0.000014
16 O -4.450237 4.802480 0.091930 0.000010 -0.000058 -0.000016
17 O 1.828772 -6.550042 1.615520 0.000017 -0.000017 0.000004
18 O -2.163464 -6.385466 0.787474 0.000034 0.000014 0.000008
19 O 5.236321 4.357849 1.317524 -0.001361 -0.000399 -0.000275
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 434508.0 date: Tue Dec 6 15:33:13 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91804E-07
Largest S eigenvalue : 5.88633E-06
Time after variat. SCF: 431190.1
Time prior to 1st pass: 431190.1
Total DFT energy = -960.261413795284
One electron energy = -3859.484894147078
Coulomb energy = 1746.847988584740
Exchange-Corr. energy = -120.212607471364
Nuclear repulsion energy = 1272.588099238417
Numeric. integr. density = 125.999951669474
Total iterative time = 1784.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000175 -0.000104 0.000053
2 C -1.873677 1.317221 -0.359233 -0.000110 0.000000 0.000004
3 C -2.149551 -1.491144 -0.666714 0.000020 -0.000002 -0.000005
4 C 0.117376 -2.770325 0.362214 -0.000035 -0.000063 0.000004
5 C 2.335799 -1.563868 0.737792 0.000005 0.000098 -0.000034
6 C 2.549660 1.069082 0.433720 -0.000442 -0.000476 -0.000187
7 C 0.626055 5.376302 -0.551157 0.000049 0.000016 0.000058
8 H 2.418235 5.781952 -1.467806 -0.000012 0.000017 -0.000033
9 H 0.614497 6.429539 1.220248 -0.000020 0.000002 -0.000003
10 H -0.939146 6.054884 -1.688963 0.000033 0.000011 -0.000001
11 H 3.963784 -2.617005 1.370634 0.000007 0.000007 -0.000002
12 N -4.197591 2.610052 -0.636261 0.000106 -0.000011 0.000030
13 N -0.072776 -5.396804 0.950370 -0.000062 0.000106 -0.000024
14 N 4.997373 2.084438 0.882398 -0.000451 -0.004494 -0.000672
15 O -5.982580 1.407830 -1.572323 -0.000064 -0.000023 -0.000021
16 O -4.450237 4.802480 0.091930 -0.000002 0.000033 0.000000
17 O 1.828772 -6.550042 1.615520 0.000045 -0.000055 0.000020
18 O -2.163464 -6.385466 0.787474 -0.000003 -0.000030 0.000007
19 O 5.246321 4.367849 1.317524 0.000354 0.005902 0.000979
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 437405.7 date: Tue Dec 6 16:21:31 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92070E-07
Largest S eigenvalue : 5.89021E-06
Time after variat. SCF: 434068.4
Time prior to 1st pass: 434068.4
Total DFT energy = -960.261412433569
One electron energy = -3860.254886685625
Coulomb energy = 1747.239555203063
Exchange-Corr. energy = -120.221867728438
Nuclear repulsion energy = 1272.975786777431
Numeric. integr. density = 125.999951706124
Total iterative time = 1812.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000136 0.000079 -0.000014
2 C -1.873677 1.317221 -0.359233 0.000120 0.000008 0.000025
3 C -2.149551 -1.491144 -0.666714 -0.000010 -0.000001 -0.000007
4 C 0.117376 -2.770325 0.362214 0.000060 0.000057 -0.000031
5 C 2.335799 -1.563868 0.737792 0.000003 -0.000056 -0.000014
6 C 2.549660 1.069082 0.433720 0.000472 0.000476 0.000141
7 C 0.626055 5.376302 -0.551157 -0.000061 0.000008 -0.000030
8 H 2.418235 5.781952 -1.467806 -0.000011 -0.000020 0.000033
9 H 0.614497 6.429539 1.220248 0.000019 -0.000023 -0.000019
10 H -0.939146 6.054884 -1.688963 -0.000011 -0.000018 -0.000001
11 H 3.963784 -2.617005 1.370634 -0.000005 -0.000009 0.000022
12 N -4.197591 2.610052 -0.636261 -0.000050 0.000175 0.000027
13 N -0.072776 -5.396804 0.950370 -0.000076 -0.000045 0.000004
14 N 4.997373 2.084438 0.882398 0.000383 0.004796 0.000741
15 O -5.982580 1.407830 -1.572323 -0.000009 -0.000026 -0.000011
16 O -4.450237 4.802480 0.091930 0.000010 -0.000128 -0.000025
17 O 1.828772 -6.550042 1.615520 0.000017 -0.000007 0.000000
18 O -2.163464 -6.385466 0.787474 0.000047 0.000025 0.000006
19 O 5.246321 4.347849 1.317524 -0.000374 -0.006192 -0.001062
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 440383.0 date: Tue Dec 6 17:11:08 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91913E-07
Largest S eigenvalue : 5.88849E-06
Time after variat. SCF: 437034.1
Time prior to 1st pass: 437034.1
Total DFT energy = -960.261440197032
One electron energy = -3859.763011942463
Coulomb energy = 1746.990553653628
Exchange-Corr. energy = -120.216451793987
Nuclear repulsion energy = 1272.727469885790
Numeric. integr. density = 125.999951608426
Total iterative time = 1084.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000046 -0.000013 0.000023
2 C -1.873677 1.317221 -0.359233 -0.000013 -0.000003 0.000005
3 C -2.149551 -1.491144 -0.666714 0.000007 0.000001 0.000006
4 C 0.117376 -2.770325 0.362214 0.000018 -0.000006 -0.000017
5 C 2.335799 -1.563868 0.737792 -0.000031 0.000028 0.000026
6 C 2.549660 1.069082 0.433720 -0.000051 -0.000161 0.000129
7 C 0.626055 5.376302 -0.551157 -0.000048 0.000023 -0.000030
8 H 2.418235 5.781952 -1.467806 -0.000035 0.000002 -0.000011
9 H 0.614497 6.429539 1.220248 0.000002 0.000006 0.000001
10 H -0.939146 6.054884 -1.688963 -0.000008 -0.000002 0.000007
11 H 3.963784 -2.617005 1.370634 -0.000016 0.000013 0.000005
12 N -4.197591 2.610052 -0.636261 0.000036 0.000041 0.000014
13 N -0.072776 -5.396804 0.950370 0.000005 0.000034 -0.000012
14 N 4.997373 2.084438 0.882398 -0.000178 -0.000837 -0.000991
15 O -5.982580 1.407830 -1.572323 -0.000030 -0.000017 -0.000010
16 O -4.450237 4.802480 0.091930 -0.000006 -0.000019 -0.000003
17 O 1.828772 -6.550042 1.615520 -0.000002 -0.000012 -0.000001
18 O -2.163464 -6.385466 0.787474 -0.000009 -0.000020 0.000010
19 O 5.246321 4.357849 1.327524 0.000268 0.001047 0.000572
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 442635.3 date: Tue Dec 6 17:48:41 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91963E-07
Largest S eigenvalue : 5.88808E-06
Time after variat. SCF: 439274.5
Time prior to 1st pass: 439274.6
Total DFT energy = -960.261440096331
One electron energy = -3859.974798030564
Coulomb energy = 1747.096583365347
Exchange-Corr. energy = -120.218007351601
Nuclear repulsion energy = 1272.834781920487
Numeric. integr. density = 125.999951705425
Total iterative time = 1043.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000015 -0.000014 0.000022
2 C -1.873677 1.317221 -0.359233 0.000010 0.000005 0.000022
3 C -2.149551 -1.491144 -0.666714 0.000004 -0.000005 -0.000020
4 C 0.117376 -2.770325 0.362214 0.000011 0.000008 -0.000010
5 C 2.335799 -1.563868 0.737792 0.000045 0.000008 -0.000068
6 C 2.549660 1.069082 0.433720 0.000085 0.000152 -0.000178
7 C 0.626055 5.376302 -0.551157 0.000035 -0.000005 0.000058
8 H 2.418235 5.781952 -1.467806 0.000027 0.000000 0.000007
9 H 0.614497 6.429539 1.220248 -0.000002 -0.000018 -0.000007
10 H -0.939146 6.054884 -1.688963 0.000018 0.000001 -0.000018
11 H 3.963784 -2.617005 1.370634 -0.000011 0.000005 0.000005
12 N -4.197591 2.610052 -0.636261 -0.000008 0.000037 0.000012
13 N -0.072776 -5.396804 0.950370 0.000045 0.000019 0.000037
14 N 4.997373 2.084438 0.882398 0.000182 0.000777 0.001007
15 O -5.982580 1.407830 -1.572323 -0.000013 -0.000010 -0.000009
16 O -4.450237 4.802480 0.091930 0.000004 -0.000016 -0.000006
17 O 1.828772 -6.550042 1.615520 -0.000019 0.000004 -0.000013
18 O -2.163464 -6.385466 0.787474 -0.000033 -0.000033 -0.000001
19 O 5.246321 4.357849 1.307524 -0.000259 -0.001039 -0.000587
20 O 6.810737 0.623545 0.868391 0.000000 0.000000 0.000000
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 444807.9 date: Tue Dec 6 18:24:53 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91797E-07
Largest S eigenvalue : 5.88780E-06
Time after variat. SCF: 441431.9
Time prior to 1st pass: 441431.9
Total DFT energy = -960.261422239890
One electron energy = -3859.448026834517
Coulomb energy = 1746.828441155163
Exchange-Corr. energy = -120.213362491025
Nuclear repulsion energy = 1272.571525930489
Numeric. integr. density = 125.999952338312
Total iterative time = 1788.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000079 -0.000102 0.000041
2 C -1.873677 1.317221 -0.359233 -0.000100 0.000020 0.000006
3 C -2.149551 -1.491144 -0.666714 0.000016 0.000014 -0.000006
4 C 0.117376 -2.770325 0.362214 -0.000050 -0.000074 -0.000011
5 C 2.335799 -1.563868 0.737792 0.000016 0.000140 -0.000006
6 C 2.549660 1.069082 0.433720 -0.000780 0.000228 -0.000121
7 C 0.626055 5.376302 -0.551157 -0.000002 0.000025 0.000011
8 H 2.418235 5.781952 -1.467806 -0.000020 0.000002 0.000002
9 H 0.614497 6.429539 1.220248 -0.000002 -0.000010 -0.000012
10 H -0.939146 6.054884 -1.688963 0.000007 -0.000003 -0.000001
11 H 3.963784 -2.617005 1.370634 -0.000049 -0.000031 0.000010
12 N -4.197591 2.610052 -0.636261 0.000101 0.000037 0.000041
13 N -0.072776 -5.396804 0.950370 -0.000095 0.000119 -0.000033
14 N 4.997373 2.084438 0.882398 -0.003557 0.001753 -0.000070
15 O -5.982580 1.407830 -1.572323 -0.000077 -0.000036 -0.000028
16 O -4.450237 4.802480 0.091930 -0.000008 -0.000012 -0.000008
17 O 1.828772 -6.550042 1.615520 0.000074 -0.000069 0.000028
18 O -2.163464 -6.385466 0.787474 0.000010 -0.000026 0.000009
19 O 5.246321 4.357849 1.317524 0.000220 0.000377 0.000073
20 O 6.820737 0.623545 0.868391 0.004241 -0.002334 0.000095
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 20 xyz: 1(-) wall time: 447769.9 date: Tue Dec 6 19:14:15 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92072E-07
Largest S eigenvalue : 5.88875E-06
Time after variat. SCF: 444373.5
Time prior to 1st pass: 444373.5
Total DFT energy = -960.261421737545
One electron energy = -3860.290938115138
Coulomb energy = 1747.258617513745
Exchange-Corr. energy = -120.221080853745
Nuclear repulsion energy = 1272.991979717594
Numeric. integr. density = 125.999951094192
Total iterative time = 1731.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000039 0.000077 -0.000001
2 C -1.873677 1.317221 -0.359233 0.000110 -0.000012 0.000023
3 C -2.149551 -1.491144 -0.666714 -0.000006 -0.000018 -0.000005
4 C 0.117376 -2.770325 0.362214 0.000076 0.000069 -0.000016
5 C 2.335799 -1.563868 0.737792 -0.000009 -0.000100 -0.000042
6 C 2.549660 1.069082 0.433720 0.000816 -0.000237 0.000073
7 C 0.626055 5.376302 -0.551157 -0.000010 -0.000001 0.000017
8 H 2.418235 5.781952 -1.467806 -0.000002 -0.000005 -0.000001
9 H 0.614497 6.429539 1.220248 0.000002 -0.000011 -0.000010
10 H -0.939146 6.054884 -1.688963 0.000016 -0.000005 -0.000002
11 H 3.963784 -2.617005 1.370634 0.000051 0.000029 0.000009
12 N -4.197591 2.610052 -0.636261 -0.000043 0.000126 0.000017
13 N -0.072776 -5.396804 0.950370 -0.000042 -0.000058 0.000014
14 N 4.997373 2.084438 0.882398 0.003563 -0.001745 0.000095
15 O -5.982580 1.407830 -1.572323 0.000004 -0.000013 -0.000004
16 O -4.450237 4.802480 0.091930 0.000016 -0.000083 -0.000017
17 O 1.828772 -6.550042 1.615520 -0.000014 0.000007 -0.000009
18 O -2.163464 -6.385466 0.787474 0.000034 0.000021 0.000005
19 O 5.246321 4.357849 1.317524 -0.000222 -0.000441 -0.000105
20 O 6.800737 0.623545 0.868391 -0.004295 0.002385 -0.000069
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 20 xyz: 2(+) wall time: 450626.9 date: Tue Dec 6 20:01:52 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91462E-07
Largest S eigenvalue : 5.89292E-06
Time after variat. SCF: 447219.1
Time prior to 1st pass: 447219.1
Total DFT energy = -960.261427081068
One electron energy = -3860.032075578633
Coulomb energy = 1747.126235539698
Exchange-Corr. energy = -120.220096876720
Nuclear repulsion energy = 1272.864509834587
Numeric. integr. density = 125.999951957138
Total iterative time = 1711.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000020 -0.000020 0.000020
2 C -1.873677 1.317221 -0.359233 0.000009 0.000017 0.000012
3 C -2.149551 -1.491144 -0.666714 0.000003 -0.000015 -0.000010
4 C 0.117376 -2.770325 0.362214 0.000045 0.000076 -0.000034
5 C 2.335799 -1.563868 0.737792 -0.000102 -0.000134 -0.000011
6 C 2.549660 1.069082 0.433720 0.000223 0.000209 -0.000001
7 C 0.626055 5.376302 -0.551157 0.000000 0.000004 0.000023
8 H 2.418235 5.781952 -1.467806 -0.000009 0.000001 -0.000014
9 H 0.614497 6.429539 1.220248 -0.000005 -0.000006 -0.000006
10 H -0.939146 6.054884 -1.688963 0.000019 0.000000 0.000000
11 H 3.963784 -2.617005 1.370634 -0.000031 0.000030 0.000010
12 N -4.197591 2.610052 -0.636261 0.000010 0.000081 0.000020
13 N -0.072776 -5.396804 0.950370 -0.000044 -0.000033 0.000011
14 N 4.997373 2.084438 0.882398 0.001548 -0.002518 -0.000070
15 O -5.982580 1.407830 -1.572323 -0.000026 -0.000020 -0.000012
16 O -4.450237 4.802480 0.091930 0.000011 -0.000048 -0.000012
17 O 1.828772 -6.550042 1.615520 -0.000003 -0.000010 -0.000004
18 O -2.163464 -6.385466 0.787474 0.000026 0.000010 0.000006
19 O 5.246321 4.357849 1.317524 0.000739 -0.000957 -0.000134
20 O 6.810737 0.633545 0.868391 -0.002376 0.003328 0.000192
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 20 xyz: 2(-) wall time: 453475.6 date: Tue Dec 6 20:49:21 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92405E-07
Largest S eigenvalue : 5.88363E-06
Time after variat. SCF: 450048.2
Time prior to 1st pass: 450048.2
Total DFT energy = -960.261425476501
One electron energy = -3859.714155051895
Coulomb energy = 1746.968473783308
Exchange-Corr. energy = -120.214272796251
Nuclear repulsion energy = 1272.698528588335
Numeric. integr. density = 125.999951579618
Total iterative time = 1083.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000038 0.000004 0.000011
2 C -1.873677 1.317221 -0.359233 -0.000003 -0.000006 0.000020
3 C -2.149551 -1.491144 -0.666714 0.000004 0.000012 -0.000004
4 C 0.117376 -2.770325 0.362214 -0.000027 -0.000083 0.000006
5 C 2.335799 -1.563868 0.737792 0.000104 0.000157 -0.000040
6 C 2.549660 1.069082 0.433720 -0.000233 -0.000222 -0.000055
7 C 0.626055 5.376302 -0.551157 -0.000013 0.000029 0.000009
8 H 2.418235 5.781952 -1.467806 -0.000013 -0.000005 0.000013
9 H 0.614497 6.429539 1.220248 0.000005 -0.000017 -0.000018
10 H -0.939146 6.054884 -1.688963 0.000005 -0.000009 -0.000001
11 H 3.963784 -2.617005 1.370634 0.000046 -0.000038 0.000014
12 N -4.197591 2.610052 -0.636261 0.000007 0.000076 0.000028
13 N -0.072776 -5.396804 0.950370 -0.000035 0.000069 -0.000012
14 N 4.997373 2.084438 0.882398 -0.001519 0.002646 0.000102
15 O -5.982580 1.407830 -1.572323 -0.000018 -0.000021 -0.000012
16 O -4.450237 4.802480 0.091930 0.000004 -0.000048 -0.000012
17 O 1.828772 -6.550042 1.615520 0.000035 -0.000029 0.000011
18 O -2.163464 -6.385466 0.787474 -0.000004 -0.000022 0.000006
19 O 5.246321 4.357849 1.317524 -0.000744 0.000879 0.000100
20 O 6.810737 0.613545 0.868391 0.002374 -0.003362 -0.000159
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 20 xyz: 3(+) wall time: 455666.3 date: Tue Dec 6 21:25:52 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92115E-07
Largest S eigenvalue : 5.88656E-06
Time after variat. SCF: 452225.7
Time prior to 1st pass: 452225.8
Total DFT energy = -960.261441221018
One electron energy = -3859.853855680378
Coulomb energy = 1747.035796856195
Exchange-Corr. energy = -120.217491853029
Nuclear repulsion energy = 1272.774109456194
Numeric. integr. density = 125.999951795550
Total iterative time = 1063.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000034 -0.000030 0.000091
2 C -1.873677 1.317221 -0.359233 -0.000002 0.000010 0.000000
3 C -2.149551 -1.491144 -0.666714 0.000009 0.000001 0.000000
4 C 0.117376 -2.770325 0.362214 0.000012 -0.000013 -0.000015
5 C 2.335799 -1.563868 0.737792 0.000007 0.000055 -0.000014
6 C 2.549660 1.069082 0.433720 -0.000076 0.000028 0.000162
7 C 0.626055 5.376302 -0.551157 -0.000008 0.000003 0.000030
8 H 2.418235 5.781952 -1.467806 -0.000006 -0.000002 -0.000005
9 H 0.614497 6.429539 1.220248 -0.000002 -0.000010 -0.000014
10 H -0.939146 6.054884 -1.688963 0.000015 -0.000002 -0.000005
11 H 3.963784 -2.617005 1.370634 -0.000011 -0.000001 0.000005
12 N -4.197591 2.610052 -0.636261 0.000029 0.000024 -0.000006
13 N -0.072776 -5.396804 0.950370 0.000021 0.000053 0.000001
14 N 4.997373 2.084438 0.882398 -0.000161 0.000034 -0.000876
15 O -5.982580 1.407830 -1.572323 -0.000027 -0.000013 -0.000004
16 O -4.450237 4.802480 0.091930 -0.000004 -0.000009 0.000000
17 O 1.828772 -6.550042 1.615520 0.000000 -0.000015 0.000000
18 O -2.163464 -6.385466 0.787474 -0.000028 -0.000035 0.000006
19 O 5.246321 4.357849 1.317524 0.000100 -0.000227 0.000251
20 O 6.810737 0.623545 0.878391 0.000116 0.000153 0.000391
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 20 xyz: 3(-) wall time: 457839.0 date: Tue Dec 6 22:02:04 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91763E-07
Largest S eigenvalue : 5.89002E-06
Time after variat. SCF: 454381.4
Time prior to 1st pass: 454381.4
Total DFT energy = -960.261440813653
One electron energy = -3859.883867483627
Coulomb energy = 1747.051326659365
Exchange-Corr. energy = -120.216974308410
Nuclear repulsion energy = 1272.788074319018
Numeric. integr. density = 125.999951523560
Total iterative time = 1066.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000023 -0.000002 -0.000047
2 C -1.873677 1.317221 -0.359233 0.000015 -0.000002 0.000027
3 C -2.149551 -1.491144 -0.666714 0.000002 -0.000004 -0.000012
4 C 0.117376 -2.770325 0.362214 0.000018 0.000017 -0.000012
5 C 2.335799 -1.563868 0.737792 0.000003 -0.000009 -0.000033
6 C 2.549660 1.069082 0.433720 0.000105 -0.000033 -0.000208
7 C 0.626055 5.376302 -0.551157 -0.000003 0.000012 -0.000004
8 H 2.418235 5.781952 -1.467806 -0.000014 0.000000 0.000005
9 H 0.614497 6.429539 1.220248 0.000002 -0.000007 -0.000001
10 H -0.939146 6.054884 -1.688963 0.000003 -0.000002 -0.000001
11 H 3.963784 -2.617005 1.370634 -0.000005 0.000012 0.000008
12 N -4.197591 2.610052 -0.636261 0.000011 0.000069 0.000040
13 N -0.072776 -5.396804 0.950370 -0.000022 0.000010 0.000009
14 N 4.997373 2.084438 0.882398 0.000066 0.000005 0.000897
15 O -5.982580 1.407830 -1.572323 -0.000025 -0.000018 -0.000018
16 O -4.450237 4.802480 0.091930 0.000003 -0.000038 -0.000012
17 O 1.828772 -6.550042 1.615520 0.000003 -0.000011 -0.000004
18 O -2.163464 -6.385466 0.787474 0.000007 -0.000008 0.000004
19 O 5.246321 4.357849 1.317524 -0.000089 0.000184 -0.000280
20 O 6.810737 0.623545 0.858391 -0.000086 -0.000172 -0.000367
21 O -2.437449 -2.180118 -3.270293 0.000000 0.000000 0.000000
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 21 xyz: 1(+) wall time: 460067.6 date: Tue Dec 6 22:39:13 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91959E-07
Largest S eigenvalue : 5.88356E-06
Time after variat. SCF: 456596.3
Time prior to 1st pass: 456596.4
Total DFT energy = -960.261416278118
One electron energy = -3859.939579750087
Coulomb energy = 1747.083114603948
Exchange-Corr. energy = -120.215799992573
Nuclear repulsion energy = 1272.810848860595
Numeric. integr. density = 125.999951625423
Total iterative time = 1229.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000018 -0.000007 -0.000001
2 C -1.873677 1.317221 -0.359233 0.000093 -0.000058 -0.000064
3 C -2.149551 -1.491144 -0.666714 -0.000835 0.000034 -0.000230
4 C 0.117376 -2.770325 0.362214 -0.000083 -0.000043 -0.000393
5 C 2.335799 -1.563868 0.737792 0.000025 0.000071 -0.000037
6 C 2.549660 1.069082 0.433720 0.000040 -0.000037 -0.000026
7 C 0.626055 5.376302 -0.551157 -0.000008 0.000011 0.000023
8 H 2.418235 5.781952 -1.467806 -0.000001 0.000000 -0.000004
9 H 0.614497 6.429539 1.220248 0.000000 -0.000002 0.000002
10 H -0.939146 6.054884 -1.688963 0.000001 0.000001 -0.000007
11 H 3.963784 -2.617005 1.370634 -0.000005 0.000001 0.000028
12 N -4.197591 2.610052 -0.636261 -0.000184 -0.000055 -0.000058
13 N -0.072776 -5.396804 0.950370 -0.000066 -0.000033 0.000001
14 N 4.997373 2.084438 0.882398 -0.000010 0.000002 0.000014
15 O -5.982580 1.407830 -1.572323 0.000088 0.000092 0.000081
16 O -4.450237 4.802480 0.091930 0.000025 0.000035 0.000018
17 O 1.828772 -6.550042 1.615520 0.000024 -0.000008 0.000014
18 O -2.163464 -6.385466 0.787474 0.000032 0.000011 0.000002
19 O 5.246321 4.357849 1.317524 0.000005 -0.000006 -0.000011
20 O 6.810737 0.623545 0.868391 0.000002 -0.000005 0.000011
21 O -2.427449 -2.180118 -3.270293 0.004942 -0.001700 0.001166
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 21 xyz: 1(-) wall time: 462498.4 date: Tue Dec 6 23:19:44 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91912E-07
Largest S eigenvalue : 5.89303E-06
Time after variat. SCF: 459013.0
Time prior to 1st pass: 459013.0
Total DFT energy = -960.261416334479
One electron energy = -3859.798904101842
Coulomb energy = 1747.004230545676
Exchange-Corr. energy = -120.218663728783
Nuclear repulsion energy = 1272.751920950469
Numeric. integr. density = 125.999951783437
Total iterative time = 1084.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000071 -0.000018 0.000043
2 C -1.873677 1.317221 -0.359233 -0.000088 0.000063 0.000093
3 C -2.149551 -1.491144 -0.666714 0.000847 -0.000040 0.000218
4 C 0.117376 -2.770325 0.362214 0.000113 0.000045 0.000365
5 C 2.335799 -1.563868 0.737792 -0.000014 -0.000035 -0.000007
6 C 2.549660 1.069082 0.433720 -0.000017 0.000031 -0.000022
7 C 0.626055 5.376302 -0.551157 -0.000004 0.000005 0.000006
8 H 2.418235 5.781952 -1.467806 -0.000012 0.000000 0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000012 -0.000012
10 H -0.939146 6.054884 -1.688963 0.000013 -0.000003 -0.000001
11 H 3.963784 -2.617005 1.370634 -0.000015 0.000012 -0.000016
12 N -4.197591 2.610052 -0.636261 0.000223 0.000157 0.000093
13 N -0.072776 -5.396804 0.950370 0.000068 0.000089 0.000013
14 N 4.997373 2.084438 0.882398 -0.000019 -0.000044 0.000006
15 O -5.982580 1.407830 -1.572323 -0.000142 -0.000126 -0.000104
16 O -4.450237 4.802480 0.091930 -0.000026 -0.000087 -0.000032
17 O 1.828772 -6.550042 1.615520 -0.000024 -0.000014 -0.000020
18 O -2.163464 -6.385466 0.787474 -0.000051 -0.000052 0.000008
19 O 5.246321 4.357849 1.317524 0.000010 0.000014 -0.000011
20 O 6.810737 0.623545 0.868391 -0.000019 0.000017 0.000011
21 O -2.447449 -2.180118 -3.270293 -0.005073 0.001778 -0.001208
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 21 xyz: 2(+) wall time: 464753.8 date: Tue Dec 6 23:57:19 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92066E-07
Largest S eigenvalue : 5.88973E-06
Time after variat. SCF: 461255.7
Time prior to 1st pass: 461255.8
Total DFT energy = -960.261434737264
One electron energy = -3860.025199739968
Coulomb energy = 1747.121579725931
Exchange-Corr. energy = -120.218201038094
Nuclear repulsion energy = 1272.860386314866
Numeric. integr. density = 125.999951924304
Total iterative time = 1042.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000177 -0.000014 0.000021
2 C -1.873677 1.317221 -0.359233 -0.000123 -0.000194 -0.000374
3 C -2.149551 -1.491144 -0.666714 0.000170 -0.000690 -0.000252
4 C 0.117376 -2.770325 0.362214 0.000060 0.000128 0.000107
5 C 2.335799 -1.563868 0.737792 -0.000034 -0.000063 -0.000011
6 C 2.549660 1.069082 0.433720 -0.000044 0.000064 -0.000040
7 C 0.626055 5.376302 -0.551157 -0.000017 0.000012 0.000031
8 H 2.418235 5.781952 -1.467806 -0.000003 -0.000005 0.000002
9 H 0.614497 6.429539 1.220248 0.000001 -0.000004 -0.000004
10 H -0.939146 6.054884 -1.688963 0.000007 -0.000003 -0.000003
11 H 3.963784 -2.617005 1.370634 -0.000009 0.000005 0.000002
12 N -4.197591 2.610052 -0.636261 0.000063 0.000111 0.000039
13 N -0.072776 -5.396804 0.950370 -0.000089 -0.000039 0.000017
14 N 4.997373 2.084438 0.882398 0.000031 -0.000036 0.000006
15 O -5.982580 1.407830 -1.572323 -0.000027 -0.000073 -0.000074
16 O -4.450237 4.802480 0.091930 -0.000001 -0.000053 0.000005
17 O 1.828772 -6.550042 1.615520 0.000019 -0.000007 -0.000012
18 O -2.163464 -6.385466 0.787474 0.000059 0.000020 0.000034
19 O 5.246321 4.357849 1.317524 0.000004 0.000015 -0.000012
20 O 6.810737 0.623545 0.868391 -0.000043 0.000023 0.000009
21 O -2.437449 -2.170118 -3.270293 -0.001739 0.001484 0.000279
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 21 xyz: 2(-) wall time: 466931.7 date: Wed Dec 7 00:33:37 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91803E-07
Largest S eigenvalue : 5.88689E-06
Time after variat. SCF: 463416.1
Time prior to 1st pass: 463416.1
Total DFT energy = -960.261434628368
One electron energy = -3859.713405896387
Coulomb energy = 1746.965935454847
Exchange-Corr. energy = -120.216253702722
Nuclear repulsion energy = 1272.702289515894
Numeric. integr. density = 125.999951436622
Total iterative time = 1066.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000122 -0.000010 0.000022
2 C -1.873677 1.317221 -0.359233 0.000127 0.000196 0.000399
3 C -2.149551 -1.491144 -0.666714 -0.000162 0.000687 0.000231
4 C 0.117376 -2.770325 0.362214 -0.000030 -0.000128 -0.000134
5 C 2.335799 -1.563868 0.737792 0.000044 0.000097 -0.000033
6 C 2.549660 1.069082 0.433720 0.000067 -0.000070 -0.000009
7 C 0.626055 5.376302 -0.551157 0.000005 0.000005 -0.000002
8 H 2.418235 5.781952 -1.467806 -0.000009 0.000006 -0.000005
9 H 0.614497 6.429539 1.220248 -0.000001 -0.000010 -0.000006
10 H -0.939146 6.054884 -1.688963 0.000007 0.000001 -0.000006
11 H 3.963784 -2.617005 1.370634 -0.000010 0.000007 0.000010
12 N -4.197591 2.610052 -0.636261 -0.000023 -0.000009 -0.000003
13 N -0.072776 -5.396804 0.950370 0.000084 0.000093 -0.000005
14 N 4.997373 2.084438 0.882398 -0.000059 -0.000004 0.000014
15 O -5.982580 1.407830 -1.572323 -0.000029 0.000038 0.000049
16 O -4.450237 4.802480 0.091930 0.000000 0.000003 -0.000018
17 O 1.828772 -6.550042 1.615520 -0.000018 -0.000015 0.000006
18 O -2.163464 -6.385466 0.787474 -0.000073 -0.000058 -0.000024
19 O 5.246321 4.357849 1.317524 0.000010 -0.000008 -0.000011
20 O 6.810737 0.623545 0.868391 0.000025 -0.000012 0.000013
21 O -2.437449 -2.190118 -3.270293 0.001734 -0.001499 -0.000267
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 21 xyz: 3(+) wall time: 469105.7 date: Wed Dec 7 01:09:51 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92124E-07
Largest S eigenvalue : 5.89028E-06
Time after variat. SCF: 465576.1
Time prior to 1st pass: 465576.2
Total DFT energy = -960.261426292763
One electron energy = -3860.223224570064
Coulomb energy = 1747.222920176881
Exchange-Corr. energy = -120.218728022441
Nuclear repulsion energy = 1272.957606122861
Numeric. integr. density = 125.999952082302
Total iterative time = 1043.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000109 -0.000021 0.000021
2 C -1.873677 1.317221 -0.359233 -0.000046 -0.000298 -0.000156
3 C -2.149551 -1.491144 -0.666714 0.000273 -0.000330 -0.001808
4 C 0.117376 -2.770325 0.362214 -0.000183 0.000051 -0.000260
5 C 2.335799 -1.563868 0.737792 0.000048 0.000077 -0.000030
6 C 2.549660 1.069082 0.433720 -0.000025 -0.000029 -0.000035
7 C 0.626055 5.376302 -0.551157 -0.000018 0.000007 0.000026
8 H 2.418235 5.781952 -1.467806 -0.000006 -0.000005 -0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000005 -0.000003
10 H -0.939146 6.054884 -1.688963 0.000006 -0.000002 -0.000007
11 H 3.963784 -2.617005 1.370634 -0.000018 0.000009 0.000010
12 N -4.197591 2.610052 -0.636261 -0.000112 0.000052 -0.000015
13 N -0.072776 -5.396804 0.950370 0.000046 -0.000042 0.000028
14 N 4.997373 2.084438 0.882398 0.000068 -0.000024 0.000023
15 O -5.982580 1.407830 -1.572323 0.000019 0.000005 0.000019
16 O -4.450237 4.802480 0.091930 0.000027 -0.000035 0.000000
17 O 1.828772 -6.550042 1.615520 -0.000029 0.000026 -0.000014
18 O -2.163464 -6.385466 0.787474 -0.000030 -0.000018 0.000005
19 O 5.246321 4.357849 1.317524 -0.000007 -0.000018 -0.000016
20 O 6.810737 0.623545 0.868391 -0.000063 0.000033 0.000006
21 O -2.437449 -2.180118 -3.260293 0.001203 0.000289 0.003283
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 21 xyz: 3(-) wall time: 471273.9 date: Wed Dec 7 01:45:59 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91745E-07
Largest S eigenvalue : 5.88634E-06
Time after variat. SCF: 467734.9
Time prior to 1st pass: 467734.9
Total DFT energy = -960.261426902633
One electron energy = -3859.516377276459
Coulomb energy = 1746.865033122937
Exchange-Corr. energy = -120.215758843764
Nuclear repulsion energy = 1272.605676094654
Numeric. integr. density = 125.999951272284
Total iterative time = 1087.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000056 -0.000006 0.000022
2 C -1.873677 1.317221 -0.359233 0.000047 0.000301 0.000181
3 C -2.149551 -1.491144 -0.666714 -0.000268 0.000308 0.001726
4 C 0.117376 -2.770325 0.362214 0.000215 -0.000047 0.000230
5 C 2.335799 -1.563868 0.737792 -0.000038 -0.000045 -0.000013
6 C 2.549660 1.069082 0.433720 0.000050 0.000021 -0.000014
7 C 0.626055 5.376302 -0.551157 0.000005 0.000007 0.000002
8 H 2.418235 5.781952 -1.467806 0.000000 0.000007 -0.000005
9 H 0.614497 6.429539 1.220248 0.000000 -0.000006 -0.000001
10 H -0.939146 6.054884 -1.688963 0.000004 0.000002 -0.000004
11 H 3.963784 -2.617005 1.370634 -0.000011 0.000011 -0.000001
12 N -4.197591 2.610052 -0.636261 0.000136 0.000011 0.000037
13 N -0.072776 -5.396804 0.950370 0.000017 0.000097 -0.000001
14 N 4.997373 2.084438 0.882398 -0.000076 -0.000085 -0.000006
15 O -5.982580 1.407830 -1.572323 -0.000055 -0.000027 -0.000036
16 O -4.450237 4.802480 0.091930 -0.000031 0.000005 -0.000008
17 O 1.828772 -6.550042 1.615520 0.000000 -0.000030 -0.000003
18 O -2.163464 -6.385466 0.787474 -0.000016 -0.000038 0.000004
19 O 5.246321 4.357849 1.317524 0.000030 0.000062 -0.000001
20 O 6.810737 0.623545 0.868391 0.000015 0.000003 0.000013
21 O -2.437449 -2.180118 -3.280293 -0.001189 -0.000262 -0.003180
22 H -4.080152 -1.541941 -3.721809 0.000000 0.000000 0.000000
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 22 xyz: 1(+) wall time: 473650.8 date: Wed Dec 7 02:25:36 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91923E-07
Largest S eigenvalue : 5.89183E-06
Time after variat. SCF: 470098.0
Time prior to 1st pass: 470098.0
Total DFT energy = -960.261420331384
One electron energy = -3859.918591149417
Coulomb energy = 1747.064107217341
Exchange-Corr. energy = -120.218862590694
Nuclear repulsion energy = 1272.811926191386
Numeric. integr. density = 125.999950538532
Total iterative time = 1066.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000026 -0.000004 0.000024
2 C -1.873677 1.317221 -0.359233 -0.000018 0.000005 0.000019
3 C -2.149551 -1.491144 -0.666714 -0.000052 0.000016 -0.000036
4 C 0.117376 -2.770325 0.362214 0.000007 0.000000 -0.000033
5 C 2.335799 -1.563868 0.737792 0.000010 0.000015 -0.000023
6 C 2.549660 1.069082 0.433720 0.000006 -0.000001 -0.000021
7 C 0.626055 5.376302 -0.551157 -0.000003 0.000008 0.000011
8 H 2.418235 5.781952 -1.467806 -0.000008 0.000001 -0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000009 -0.000007
10 H -0.939146 6.054884 -1.688963 0.000011 -0.000003 -0.000003
11 H 3.963784 -2.617005 1.370634 -0.000011 0.000008 0.000005
12 N -4.197591 2.610052 -0.636261 0.000147 0.000105 0.000051
13 N -0.072776 -5.396804 0.950370 -0.000008 0.000023 0.000000
14 N 4.997373 2.084438 0.882398 -0.000014 -0.000031 0.000009
15 O -5.982580 1.407830 -1.572323 -0.000139 -0.000038 -0.000033
16 O -4.450237 4.802480 0.091930 -0.000016 -0.000072 -0.000026
17 O 1.828772 -6.550042 1.615520 0.000000 -0.000010 -0.000002
18 O -2.163464 -6.385466 0.787474 -0.000002 -0.000018 0.000009
19 O 5.246321 4.357849 1.317524 0.000009 0.000011 -0.000010
20 O 6.810737 0.623545 0.868391 -0.000012 0.000008 0.000010
21 O -2.437449 -2.180118 -3.270293 -0.004257 0.001591 -0.001232
22 H -4.070152 -1.541941 -3.721809 0.004328 -0.001601 0.001257
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 22 xyz: 1(-) wall time: 475889.8 date: Wed Dec 7 03:02:55 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91944E-07
Largest S eigenvalue : 5.88478E-06
Time after variat. SCF: 472321.1
Time prior to 1st pass: 472321.1
Total DFT energy = -960.261420507676
One electron energy = -3859.820382645756
Coulomb energy = 1747.023394890381
Exchange-Corr. energy = -120.215595234638
Nuclear repulsion energy = 1272.751162482337
Numeric. integr. density = 125.999952787251
Total iterative time = 1065.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000026 -0.000020 0.000018
2 C -1.873677 1.317221 -0.359233 0.000022 -0.000001 0.000009
3 C -2.149551 -1.491144 -0.666714 0.000062 -0.000020 0.000019
4 C 0.117376 -2.770325 0.362214 0.000021 0.000002 0.000006
5 C 2.335799 -1.563868 0.737792 0.000002 0.000021 -0.000021
6 C 2.549660 1.069082 0.433720 0.000018 -0.000006 -0.000028
7 C 0.626055 5.376302 -0.551157 -0.000009 0.000008 0.000017
8 H 2.418235 5.781952 -1.467806 -0.000004 0.000000 -0.000002
9 H 0.614497 6.429539 1.220248 0.000000 -0.000005 -0.000003
10 H -0.939146 6.054884 -1.688963 0.000004 0.000001 -0.000005
11 H 3.963784 -2.617005 1.370634 -0.000009 0.000005 0.000007
12 N -4.197591 2.610052 -0.636261 -0.000109 -0.000004 -0.000015
13 N -0.072776 -5.396804 0.950370 0.000013 0.000032 0.000014
14 N 4.997373 2.084438 0.882398 -0.000015 -0.000015 0.000011
15 O -5.982580 1.407830 -1.572323 0.000086 0.000005 0.000010
16 O -4.450237 4.802480 0.091930 0.000016 0.000020 0.000012
17 O 1.828772 -6.550042 1.615520 -0.000001 -0.000011 -0.000004
18 O -2.163464 -6.385466 0.787474 -0.000018 -0.000023 0.000001
19 O 5.246321 4.357849 1.317524 0.000006 -0.000001 -0.000012
20 O 6.810737 0.623545 0.868391 -0.000008 0.000005 0.000011
21 O -2.437449 -2.180118 -3.270293 0.004127 -0.001515 0.001190
22 H -4.090152 -1.541941 -3.721809 -0.004218 0.001531 -0.001219
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 22 xyz: 2(+) wall time: 478065.8 date: Wed Dec 7 03:39:11 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91943E-07
Largest S eigenvalue : 5.88714E-06
Time after variat. SCF: 474483.7
Time prior to 1st pass: 474483.8
Total DFT energy = -960.261438919404
One electron energy = -3859.869471206473
Coulomb energy = 1747.044020350182
Exchange-Corr. energy = -120.216712138409
Nuclear repulsion energy = 1272.780724075296
Numeric. integr. density = 125.999951441427
Total iterative time = 1045.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000004 -0.000017 0.000014
2 C -1.873677 1.317221 -0.359233 0.000025 0.000001 0.000008
3 C -2.149551 -1.491144 -0.666714 -0.000078 0.000034 -0.000046
4 C 0.117376 -2.770325 0.362214 -0.000001 -0.000009 -0.000021
5 C 2.335799 -1.563868 0.737792 0.000018 0.000037 -0.000023
6 C 2.549660 1.069082 0.433720 0.000025 -0.000023 -0.000019
7 C 0.626055 5.376302 -0.551157 -0.000007 0.000010 0.000016
8 H 2.418235 5.781952 -1.467806 -0.000005 0.000001 -0.000003
9 H 0.614497 6.429539 1.220248 0.000000 -0.000006 -0.000003
10 H -0.939146 6.054884 -1.688963 0.000005 0.000000 -0.000006
11 H 3.963784 -2.617005 1.370634 -0.000005 0.000004 0.000006
12 N -4.197591 2.610052 -0.636261 -0.000090 -0.000036 -0.000045
13 N -0.072776 -5.396804 0.950370 -0.000009 0.000040 -0.000002
14 N 4.997373 2.084438 0.882398 -0.000032 0.000005 0.000011
15 O -5.982580 1.407830 -1.572323 0.000036 0.000021 0.000048
16 O -4.450237 4.802480 0.091930 0.000010 0.000018 0.000007
17 O 1.828772 -6.550042 1.615520 0.000003 -0.000016 0.000001
18 O -2.163464 -6.385466 0.787474 -0.000010 -0.000018 0.000003
19 O 5.246321 4.357849 1.317524 0.000007 -0.000008 -0.000012
20 O 6.810737 0.623545 0.868391 0.000013 -0.000008 0.000013
21 O -2.437449 -2.180118 -3.270293 0.001657 -0.000736 0.000399
22 H -4.080152 -1.531941 -3.721809 -0.001562 0.000708 -0.000341
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 22 xyz: 2(-) wall time: 480237.2 date: Wed Dec 7 04:15:23 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91926E-07
Largest S eigenvalue : 5.88950E-06
Time after variat. SCF: 476639.8
Time prior to 1st pass: 476639.8
Total DFT energy = -960.261439277056
One electron energy = -3859.869382561792
Coulomb energy = 1747.043584228499
Exchange-Corr. energy = -120.217737924030
Nuclear repulsion energy = 1272.782096980267
Numeric. integr. density = 125.999951859370
Total iterative time = 1026.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000056 -0.000008 0.000029
2 C -1.873677 1.317221 -0.359233 -0.000018 0.000002 0.000021
3 C -2.149551 -1.491144 -0.666714 0.000089 -0.000038 0.000028
4 C 0.117376 -2.770325 0.362214 0.000030 0.000007 -0.000006
5 C 2.335799 -1.563868 0.737792 -0.000009 -0.000001 -0.000022
6 C 2.549660 1.069082 0.433720 -0.000003 0.000018 -0.000030
7 C 0.626055 5.376302 -0.551157 -0.000005 0.000008 0.000013
8 H 2.418235 5.781952 -1.467806 -0.000010 -0.000001 0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000010 -0.000011
10 H -0.939146 6.054884 -1.688963 0.000012 -0.000004 -0.000001
11 H 3.963784 -2.617005 1.370634 -0.000010 0.000005 0.000008
12 N -4.197591 2.610052 -0.636261 0.000147 0.000164 0.000092
13 N -0.072776 -5.396804 0.950370 -0.000031 0.000016 0.000006
14 N 4.997373 2.084438 0.882398 -0.000011 -0.000013 0.000010
15 O -5.982580 1.407830 -1.572323 -0.000108 -0.000064 -0.000078
16 O -4.450237 4.802480 0.091930 -0.000009 -0.000084 -0.000025
17 O 1.828772 -6.550042 1.615520 0.000014 -0.000016 0.000000
18 O -2.163464 -6.385466 0.787474 0.000011 -0.000011 0.000008
19 O 5.246321 4.357849 1.317524 0.000004 -0.000003 -0.000013
20 O 6.810737 0.623545 0.868391 -0.000014 0.000006 0.000011
21 O -2.437449 -2.180118 -3.270293 -0.001664 0.000725 -0.000390
22 H -4.080152 -1.551941 -3.721809 0.001551 -0.000691 0.000331
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 22 xyz: 3(+) wall time: 482396.2 date: Wed Dec 7 04:51:21 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91932E-07
Largest S eigenvalue : 5.88824E-06
Time after variat. SCF: 478785.1
Time prior to 1st pass: 478785.1
Total DFT energy = -960.261438253763
One electron energy = -3859.907773683992
Coulomb energy = 1747.059266526336
Exchange-Corr. energy = -120.217600919530
Nuclear repulsion energy = 1272.804669823423
Numeric. integr. density = 125.999950725342
Total iterative time = 1064.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 -0.000001 -0.000010 0.000013
2 C -1.873677 1.317221 -0.359233 0.000026 -0.000008 0.000021
3 C -2.149551 -1.491144 -0.666714 -0.000410 0.000137 -0.000181
4 C 0.117376 -2.770325 0.362214 -0.000006 -0.000027 -0.000092
5 C 2.335799 -1.563868 0.737792 0.000007 0.000035 -0.000029
6 C 2.549660 1.069082 0.433720 0.000025 -0.000019 -0.000023
7 C 0.626055 5.376302 -0.551157 -0.000004 0.000011 0.000016
8 H 2.418235 5.781952 -1.467806 -0.000006 0.000001 -0.000002
9 H 0.614497 6.429539 1.220248 0.000000 -0.000006 -0.000004
10 H -0.939146 6.054884 -1.688963 0.000005 -0.000001 -0.000004
11 H 3.963784 -2.617005 1.370634 -0.000006 0.000003 0.000013
12 N -4.197591 2.610052 -0.636261 -0.000060 -0.000011 -0.000024
13 N -0.072776 -5.396804 0.950370 -0.000060 0.000017 -0.000007
14 N 4.997373 2.084438 0.882398 -0.000028 -0.000002 0.000011
15 O -5.982580 1.407830 -1.572323 0.000010 0.000043 0.000017
16 O -4.450237 4.802480 0.091930 0.000009 0.000006 0.000005
17 O 1.828772 -6.550042 1.615520 0.000018 -0.000017 0.000006
18 O -2.163464 -6.385466 0.787474 0.000025 -0.000003 0.000007
19 O 5.246321 4.357849 1.317524 0.000008 -0.000001 -0.000012
20 O 6.810737 0.623545 0.868391 0.000009 -0.000007 0.000012
21 O -2.437449 -2.180118 -3.270293 -0.000774 0.000193 -0.000648
22 H -4.080152 -1.541941 -3.711809 0.001223 -0.000337 0.000895
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 22 xyz: 3(-) wall time: 484564.8 date: Wed Dec 7 05:27:30 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91936E-07
Largest S eigenvalue : 5.88839E-06
Time after variat. SCF: 480936.0
Time prior to 1st pass: 480936.0
Total DFT energy = -960.261438154329
One electron energy = -3859.831114229450
Coulomb energy = 1747.028385337855
Exchange-Corr. energy = -120.216857562694
Nuclear repulsion energy = 1272.758148299959
Numeric. integr. density = 125.999952552764
Total iterative time = 1027.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000051 -0.000016 0.000029
2 C -1.873677 1.317221 -0.359233 -0.000018 0.000013 0.000008
3 C -2.149551 -1.491144 -0.666714 0.000419 -0.000141 0.000166
4 C 0.117376 -2.770325 0.362214 0.000034 0.000026 0.000064
5 C 2.335799 -1.563868 0.737792 0.000002 0.000002 -0.000016
6 C 2.549660 1.069082 0.433720 -0.000003 0.000014 -0.000027
7 C 0.626055 5.376302 -0.551157 -0.000008 0.000007 0.000012
8 H 2.418235 5.781952 -1.467806 -0.000010 -0.000001 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 -0.000011 -0.000010
10 H -0.939146 6.054884 -1.688963 0.000012 -0.000003 -0.000002
11 H 3.963784 -2.617005 1.370634 -0.000008 0.000005 0.000002
12 N -4.197591 2.610052 -0.636261 0.000109 0.000134 0.000068
13 N -0.072776 -5.396804 0.950370 0.000019 0.000040 0.000010
14 N 4.997373 2.084438 0.882398 -0.000018 0.000002 0.000010
15 O -5.982580 1.407830 -1.572323 -0.000074 -0.000083 -0.000044
16 O -4.450237 4.802480 0.091930 -0.000007 -0.000071 -0.000022
17 O 1.828772 -6.550042 1.615520 0.000000 -0.000017 -0.000005
18 O -2.163464 -6.385466 0.787474 -0.000024 -0.000027 0.000005
19 O 5.246321 4.357849 1.317524 0.000003 -0.000013 -0.000014
20 O 6.810737 0.623545 0.868391 -0.000006 0.000002 0.000012
21 O -2.437449 -2.180118 -3.270293 0.000783 -0.000190 0.000671
22 H -4.080152 -1.541941 -3.731809 -0.001247 0.000341 -0.000918
23 H -3.828519 -2.128910 0.350503 0.000000 0.000000 0.000000
atom: 23 xyz: 1(+) wall time: 486717.2 date: Wed Dec 7 06:03:22 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92321E-07
Largest S eigenvalue : 5.88803E-06
Time after variat. SCF: 483076.6
Time prior to 1st pass: 483076.6
Total DFT energy = -960.261430605216
One electron energy = -3859.918076177263
Coulomb energy = 1747.066664754429
Exchange-Corr. energy = -120.218897585626
Nuclear repulsion energy = 1272.808878403243
Numeric. integr. density = 125.999951342427
Total iterative time = 1027.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000009 -0.000024 0.000027
2 C -1.873677 1.317221 -0.359233 -0.000017 -0.000036 -0.000002
3 C -2.149551 -1.491144 -0.666714 -0.002236 -0.000653 0.001076
4 C 0.117376 -2.770325 0.362214 -0.000229 -0.000067 0.000061
5 C 2.335799 -1.563868 0.737792 -0.000037 0.000047 -0.000025
6 C 2.549660 1.069082 0.433720 0.000005 -0.000007 -0.000023
7 C 0.626055 5.376302 -0.551157 -0.000008 0.000010 0.000015
8 H 2.418235 5.781952 -1.467806 0.000000 0.000002 -0.000005
9 H 0.614497 6.429539 1.220248 0.000000 -0.000003 0.000000
10 H -0.939146 6.054884 -1.688963 0.000005 0.000000 -0.000005
11 H 3.963784 -2.617005 1.370634 -0.000010 -0.000003 0.000001
12 N -4.197591 2.610052 -0.636261 0.000024 0.000022 -0.000013
13 N -0.072776 -5.396804 0.950370 -0.000089 0.000002 -0.000013
14 N 4.997373 2.084438 0.882398 -0.000026 -0.000047 0.000006
15 O -5.982580 1.407830 -1.572323 -0.000022 0.000017 -0.000014
16 O -4.450237 4.802480 0.091930 -0.000003 -0.000012 0.000006
17 O 1.828772 -6.550042 1.615520 0.000022 -0.000018 0.000005
18 O -2.163464 -6.385466 0.787474 0.000065 -0.000011 0.000009
19 O 5.246321 4.357849 1.317524 0.000018 0.000030 -0.000007
20 O 6.810737 0.623545 0.868391 0.000000 0.000005 0.000012
21 O -2.437449 -2.180118 -3.270293 0.000055 0.000008 -0.000011
22 H -4.080152 -1.541941 -3.721809 0.000004 0.000006 -0.000006
23 H -3.818519 -2.128910 0.350503 0.002471 0.000731 -0.001094
atom: 23 xyz: 1(-) wall time: 488875.4 date: Wed Dec 7 06:39:21 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91551E-07
Largest S eigenvalue : 5.88853E-06
Time after variat. SCF: 485221.8
Time prior to 1st pass: 485221.8
Total DFT energy = -960.261430490468
One electron energy = -3859.820736305614
Coulomb energy = 1747.020765344025
Exchange-Corr. energy = -120.215563278684
Nuclear repulsion energy = 1272.754103749805
Numeric. integr. density = 125.999951967579
Total iterative time = 1084.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000037 -0.000003 0.000014
2 C -1.873677 1.317221 -0.359233 0.000022 0.000029 0.000024
3 C -2.149551 -1.491144 -0.666714 0.002203 0.000624 -0.001039
4 C 0.117376 -2.770325 0.362214 0.000247 0.000074 -0.000093
5 C 2.335799 -1.563868 0.737792 0.000040 -0.000018 -0.000019
6 C 2.549660 1.069082 0.433720 0.000018 0.000000 -0.000026
7 C 0.626055 5.376302 -0.551157 -0.000004 0.000007 0.000013
8 H 2.418235 5.781952 -1.467806 -0.000009 0.000000 0.000000
9 H 0.614497 6.429539 1.220248 0.000000 -0.000009 -0.000008
10 H -0.939146 6.054884 -1.688963 0.000007 -0.000002 -0.000004
11 H 3.963784 -2.617005 1.370634 -0.000010 0.000016 0.000012
12 N -4.197591 2.610052 -0.636261 0.000018 0.000065 0.000046
13 N -0.072776 -5.396804 0.950370 0.000090 0.000058 0.000026
14 N 4.997373 2.084438 0.882398 -0.000005 -0.000015 0.000012
15 O -5.982580 1.407830 -1.572323 -0.000026 -0.000047 -0.000006
16 O -4.450237 4.802480 0.091930 0.000000 -0.000030 -0.000018
17 O 1.828772 -6.550042 1.615520 -0.000024 -0.000005 -0.000011
18 O -2.163464 -6.385466 0.787474 -0.000079 -0.000026 0.000001
19 O 5.246321 4.357849 1.317524 0.000001 -0.000008 -0.000013
20 O 6.810737 0.623545 0.868391 -0.000020 0.000010 0.000009
21 O -2.437449 -2.180118 -3.270293 -0.000055 0.000002 0.000023
22 H -4.080152 -1.541941 -3.721809 -0.000020 -0.000006 -0.000006
23 H -3.838519 -2.128910 0.350503 -0.002430 -0.000716 0.001063
atom: 23 xyz: 2(+) wall time: 491068.2 date: Wed Dec 7 07:15:53 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91927E-07
Largest S eigenvalue : 5.88753E-06
Time after variat. SCF: 487401.6
Time prior to 1st pass: 487401.6
Total DFT energy = -960.261438746077
One electron energy = -3859.889909768141
Coulomb energy = 1747.053091950495
Exchange-Corr. energy = -120.217830894618
Nuclear repulsion energy = 1272.793209966187
Numeric. integr. density = 125.999951296633
Total iterative time = 1184.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000038 -0.000061 0.000036
2 C -1.873677 1.317221 -0.359233 -0.000236 -0.000142 0.000129
3 C -2.149551 -1.491144 -0.666714 -0.000647 -0.000725 0.000416
4 C 0.117376 -2.770325 0.362214 0.000142 0.000056 -0.000087
5 C 2.335799 -1.563868 0.737792 0.000023 0.000000 -0.000013
6 C 2.549660 1.069082 0.433720 0.000013 -0.000006 -0.000025
7 C 0.626055 5.376302 -0.551157 -0.000015 0.000008 0.000007
8 H 2.418235 5.781952 -1.467806 -0.000010 -0.000003 -0.000001
9 H 0.614497 6.429539 1.220248 -0.000001 -0.000012 -0.000007
10 H -0.939146 6.054884 -1.688963 0.000010 -0.000002 -0.000003
11 H 3.963784 -2.617005 1.370634 -0.000001 0.000009 0.000016
12 N -4.197591 2.610052 -0.636261 -0.000050 0.000057 0.000012
13 N -0.072776 -5.396804 0.950370 -0.000030 0.000042 -0.000011
14 N 4.997373 2.084438 0.882398 -0.000031 0.000022 0.000011
15 O -5.982580 1.407830 -1.572323 -0.000007 0.000005 -0.000007
16 O -4.450237 4.802480 0.091930 0.000007 -0.000041 -0.000016
17 O 1.828772 -6.550042 1.615520 0.000007 -0.000016 0.000006
18 O -2.163464 -6.385466 0.787474 0.000007 -0.000040 0.000010
19 O 5.246321 4.357849 1.317524 0.000003 -0.000016 -0.000014
20 O 6.810737 0.623545 0.868391 0.000012 -0.000010 0.000012
21 O -2.437449 -2.180118 -3.270293 0.000069 0.000046 -0.000107
22 H -4.080152 -1.541941 -3.721809 -0.000009 0.000003 0.000003
23 H -3.828519 -2.118910 0.350503 0.000705 0.000826 -0.000367
atom: 23 xyz: 2(-) wall time: 493457.3 date: Wed Dec 7 07:55:43 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91948E-07
Largest S eigenvalue : 5.88902E-06
Time after variat. SCF: 489772.9
Time prior to 1st pass: 489772.9
Total DFT energy = -960.261438900276
One electron energy = -3859.849236462721
Coulomb energy = 1747.034748445919
Exchange-Corr. energy = -120.216625300947
Nuclear repulsion energy = 1272.769674417473
Numeric. integr. density = 125.999952047012
Total iterative time = 1046.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000018 0.000039 0.000007
2 C -1.873677 1.317221 -0.359233 0.000243 0.000150 -0.000097
3 C -2.149551 -1.491144 -0.666714 0.000656 0.000726 -0.000433
4 C 0.117376 -2.770325 0.362214 -0.000106 -0.000063 0.000063
5 C 2.335799 -1.563868 0.737792 -0.000014 0.000039 -0.000033
6 C 2.549660 1.069082 0.433720 0.000009 0.000003 -0.000024
7 C 0.626055 5.376302 -0.551157 0.000003 0.000011 0.000022
8 H 2.418235 5.781952 -1.467806 -0.000008 0.000001 0.000000
9 H 0.614497 6.429539 1.220248 0.000001 -0.000006 -0.000009
10 H -0.939146 6.054884 -1.688963 0.000008 -0.000003 -0.000002
11 H 3.963784 -2.617005 1.370634 -0.000009 -0.000003 0.000000
12 N -4.197591 2.610052 -0.636261 0.000104 0.000086 0.000039
13 N -0.072776 -5.396804 0.950370 -0.000056 0.000010 0.000006
14 N 4.997373 2.084438 0.882398 -0.000016 -0.000006 0.000011
15 O -5.982580 1.407830 -1.572323 -0.000069 -0.000053 -0.000025
16 O -4.450237 4.802480 0.091930 -0.000003 -0.000033 -0.000004
17 O 1.828772 -6.550042 1.615520 0.000029 -0.000027 0.000002
18 O -2.163464 -6.385466 0.787474 0.000014 0.000024 0.000002
19 O 5.246321 4.357849 1.317524 0.000004 -0.000008 -0.000013
20 O 6.810737 0.623545 0.868391 -0.000004 0.000001 0.000012
21 O -2.437449 -2.180118 -3.270293 -0.000067 -0.000043 0.000112
22 H -4.080152 -1.541941 -3.721809 -0.000012 -0.000001 -0.000016
23 H -3.828519 -2.138910 0.350503 -0.000724 -0.000843 0.000381
atom: 23 xyz: 3(+) wall time: 495627.4 date: Wed Dec 7 08:31:53 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91473E-07
Largest S eigenvalue : 5.88737E-06
Time after variat. SCF: 491933.2
Time prior to 1st pass: 491933.2
Total DFT energy = -960.261436627591
One electron energy = -3859.843385419596
Coulomb energy = 1747.030984551014
Exchange-Corr. energy = -120.216053329847
Nuclear repulsion energy = 1272.767017570838
Numeric. integr. density = 125.999951911146
Total iterative time = 1063.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000038 -0.000006 0.000030
2 C -1.873677 1.317221 -0.359233 -0.000010 -0.000029 0.000060
3 C -2.149551 -1.491144 -0.666714 0.000977 0.000388 -0.000989
4 C 0.117376 -2.770325 0.362214 -0.000108 -0.000027 0.000058
5 C 2.335799 -1.563868 0.737792 0.000007 0.000045 -0.000021
6 C 2.549660 1.069082 0.433720 0.000003 -0.000009 -0.000021
7 C 0.626055 5.376302 -0.551157 -0.000005 0.000006 0.000011
8 H 2.418235 5.781952 -1.467806 -0.000008 0.000000 -0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000009 -0.000006
10 H -0.939146 6.054884 -1.688963 0.000008 -0.000002 -0.000004
11 H 3.963784 -2.617005 1.370634 -0.000013 0.000003 -0.000002
12 N -4.197591 2.610052 -0.636261 0.000010 0.000077 0.000024
13 N -0.072776 -5.396804 0.950370 0.000009 0.000009 0.000009
14 N 4.997373 2.084438 0.882398 0.000005 -0.000014 0.000015
15 O -5.982580 1.407830 -1.572323 -0.000044 -0.000019 -0.000013
16 O -4.450237 4.802480 0.091930 0.000002 -0.000043 -0.000013
17 O 1.828772 -6.550042 1.615520 -0.000005 -0.000008 -0.000006
18 O -2.163464 -6.385466 0.787474 -0.000014 -0.000012 0.000004
19 O 5.246321 4.357849 1.317524 0.000003 -0.000009 -0.000015
20 O 6.810737 0.623545 0.868391 -0.000020 0.000012 0.000010
21 O -2.437449 -2.180118 -3.270293 0.000220 0.000039 -0.000410
22 H -4.080152 -1.541941 -3.721809 0.000017 -0.000012 0.000002
23 H -3.828519 -2.128910 0.360503 -0.001072 -0.000380 0.001278
atom: 23 xyz: 3(-) wall time: 497797.5 date: Wed Dec 7 09:08:03 2011
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.92401E-07
Largest S eigenvalue : 5.88917E-06
Time after variat. SCF: 494090.9
Time prior to 1st pass: 494090.9
Total DFT energy = -960.261436679100
One electron energy = -3859.895441673899
Coulomb energy = 1747.056559106896
Exchange-Corr. energy = -120.218397853581
Nuclear repulsion energy = 1272.795843741484
Numeric. integr. density = 125.999951401394
Total iterative time = 1080.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.397610 2.589032 -0.088197 0.000016 -0.000018 0.000013
2 C -1.873677 1.317221 -0.359233 0.000016 0.000036 -0.000031
3 C -2.149551 -1.491144 -0.666714 -0.000984 -0.000399 0.000973
4 C 0.117376 -2.770325 0.362214 0.000141 0.000027 -0.000084
5 C 2.335799 -1.563868 0.737792 0.000005 -0.000008 -0.000023
6 C 2.549660 1.069082 0.433720 0.000020 0.000003 -0.000027
7 C 0.626055 5.376302 -0.551157 -0.000007 0.000010 0.000017
8 H 2.418235 5.781952 -1.467806 -0.000005 0.000000 -0.000001
9 H 0.614497 6.429539 1.220248 0.000000 -0.000006 -0.000005
10 H -0.939146 6.054884 -1.688963 0.000006 -0.000001 -0.000004
11 H 3.963784 -2.617005 1.370634 -0.000007 0.000009 0.000014
12 N -4.197591 2.610052 -0.636261 0.000026 0.000027 0.000012
13 N -0.072776 -5.396804 0.950370 -0.000013 0.000045 0.000004
14 N 4.997373 2.084438 0.882398 -0.000033 -0.000023 0.000005
15 O -5.982580 1.407830 -1.572323 -0.000009 -0.000015 -0.000010
16 O -4.450237 4.802480 0.091930 -0.000001 -0.000011 -0.000001
17 O 1.828772 -6.550042 1.615520 0.000007 -0.000014 0.000001
18 O -2.163464 -6.385466 0.787474 -0.000004 -0.000027 0.000006
19 O 5.246321 4.357849 1.317524 0.000011 0.000014 -0.000009
20 O 6.810737 0.623545 0.868391 0.000002 -0.000001 0.000012
21 O -2.437449 -2.180118 -3.270293 -0.000222 -0.000033 0.000419
22 H -4.080152 -1.541941 -3.721809 -0.000035 0.000013 -0.000013
23 H -3.828519 -2.128910 0.340503 0.001070 0.000372 -0.001267
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.6332 0.0363 0.0711 -0.2532 -0.1111 -0.0295 0.0070 -0.0306
2 0.0363 0.6183 -0.0421 -0.1161 -0.1861 -0.0209 -0.0278 -0.0096
3 0.0711 -0.0421 0.2034 -0.0163 -0.0122 -0.0576 0.0011 -0.0035
4 -0.2532 -0.1161 -0.0163 0.6188 0.0839 0.0781 -0.0956 -0.0013
5 -0.1111 -0.1861 -0.0122 0.0839 0.5998 0.0471 -0.0198 -0.1888
6 -0.0295 -0.0209 -0.0576 0.0781 0.0471 0.1648 -0.0028 -0.0024
7 0.0070 -0.0278 0.0011 -0.0956 -0.0198 -0.0028 0.6225 -0.0033
8 -0.0306 -0.0096 -0.0035 -0.0013 -0.1888 -0.0024 -0.0033 0.5062
9 0.0053 -0.0006 0.0011 -0.0135 -0.0011 -0.0601 -0.0289 -0.0523
10 -0.0093 0.0026 -0.0027 0.0185 0.0034 0.0046 -0.1876 0.0442
11 -0.0258 0.0077 -0.0074 0.0369 -0.0130 0.0069 0.0540 -0.1241
12 0.0029 -0.0001 0.0003 -0.0016 0.0025 -0.0019 -0.0386 0.0302
13 0.0214 0.0247 0.0019 -0.0148 0.0057 -0.0007 -0.0301 -0.0036
14 0.0484 -0.0358 0.0177 -0.0243 0.0011 -0.0019 0.0036 0.0285
15 -0.0037 0.0077 0.0018 0.0026 -0.0002 -0.0005 -0.0100 -0.0068
16 -0.1874 0.0878 -0.0320 -0.0780 0.0061 -0.0117 -0.0004 0.0106
17 0.0555 -0.1710 0.0162 0.0253 0.0205 0.0030 0.0067 -0.0129
18 -0.0306 0.0223 -0.0658 -0.0158 0.0007 0.0076 0.0007 0.0019
19 -0.0901 -0.0080 -0.0014 0.0052 -0.0292 -0.0013 -0.0037 0.0010
20 -0.0085 -0.2023 0.0169 -0.0192 -0.0179 0.0038 -0.0007 0.0009
21 0.0030 0.0326 -0.0758 -0.0055 -0.0016 0.0062 -0.0023 -0.0018
22 -0.0026 -0.0035 -0.0005 0.0011 -0.0001 0.0008 0.0000 -0.0001
23 -0.0321 -0.0083 0.0153 0.0028 -0.0044 0.0006 -0.0009 0.0005
24 0.0044 -0.0041 -0.0032 0.0002 0.0009 0.0001 0.0001 -0.0006
25 -0.0024 -0.0026 -0.0027 -0.0017 -0.0004 0.0009 -0.0002 -0.0002
26 -0.0007 -0.0173 -0.0275 0.0001 -0.0016 0.0009 -0.0007 -0.0003
27 -0.0020 0.0016 0.0074 0.0010 -0.0005 -0.0001 0.0002 0.0001
28 0.0048 0.0010 0.0043 -0.0034 0.0012 0.0015 0.0000 0.0001
29 0.0273 -0.0121 0.0185 0.0001 0.0011 -0.0005 0.0002 0.0000
30 -0.0032 -0.0028 -0.0037 0.0015 -0.0001 0.0006 0.0000 0.0000
31 -0.0021 -0.0003 -0.0021 -0.0012 -0.0005 -0.0001 -0.0012 -0.0034
32 -0.0009 -0.0051 0.0013 -0.0003 -0.0001 -0.0001 -0.0029 -0.0019
33 -0.0012 0.0018 0.0027 0.0010 -0.0008 0.0001 -0.0040 0.0006
34 -0.0829 0.0035 -0.0173 -0.1252 0.0414 -0.0026 0.0060 0.0169
35 0.0181 0.0260 0.0044 0.0059 -0.1377 0.0007 0.0380 -0.0233
36 -0.0163 -0.0004 -0.0120 0.0016 0.0096 -0.0796 0.0053 0.0017
37 0.0043 -0.0001 0.0012 -0.0081 -0.0027 -0.0012 0.0135 0.0315
38 0.0250 -0.0052 0.0068 -0.0152 -0.0026 0.0023 0.0126 -0.0178
39 -0.0032 0.0009 -0.0018 0.0014 0.0034 0.0025 0.0016 0.0097
40 -0.0541 0.0007 -0.0057 0.0201 0.0063 0.0010 -0.0030 -0.0033
41 -0.0009 0.0271 -0.0023 0.0181 -0.0037 0.0021 -0.0008 -0.0018
42 -0.0096 0.0006 -0.0116 0.0004 0.0013 0.0048 0.0001 0.0004
43 0.0154 0.0090 0.0006 -0.0815 -0.0186 -0.0323 -0.0057 -0.0051
44 0.0090 -0.0012 0.0023 -0.0181 0.0196 -0.0051 0.0012 -0.0044
45 0.0033 0.0036 0.0065 -0.0366 -0.0040 0.0103 -0.0037 -0.0017
46 0.0063 -0.0001 0.0022 0.0001 0.0416 0.0083 -0.0078 -0.0011
47 -0.0263 -0.0098 -0.0055 0.0565 -0.0465 -0.0095 0.0015 0.0006
48 -0.0020 0.0007 0.0000 0.0068 -0.0114 0.0172 -0.0016 -0.0012
49 0.0023 -0.0019 0.0012 -0.0015 -0.0002 -0.0005 -0.0005 -0.0005
50 -0.0038 0.0010 -0.0014 0.0042 0.0012 0.0012 -0.0056 -0.0063
51 0.0013 -0.0011 0.0006 -0.0019 -0.0010 -0.0013 -0.0011 0.0040
52 -0.0117 0.0030 -0.0032 0.0084 0.0015 -0.0013 -0.0073 0.0002
53 -0.0069 0.0005 -0.0019 0.0038 0.0011 0.0007 -0.0023 -0.0047
54 -0.0014 0.0000 0.0002 0.0008 0.0000 -0.0005 0.0002 -0.0008
55 0.0051 0.0010 0.0000 -0.0034 -0.0004 -0.0005 0.0011 -0.0001
56 0.0156 -0.0092 0.0033 -0.0115 -0.0004 -0.0011 0.0015 0.0000
57 0.0016 0.0000 0.0000 -0.0012 -0.0004 -0.0009 0.0002 0.0003
58 0.0059 -0.0090 0.0021 -0.0105 0.0016 -0.0009 0.0011 0.0016
59 -0.0029 -0.0012 0.0004 0.0006 0.0011 -0.0004 -0.0001 -0.0013
60 0.0005 -0.0014 0.0069 -0.0008 0.0006 -0.0013 0.0004 0.0002
61 -0.0044 0.0006 -0.0022 0.0091 -0.0060 -0.0079 -0.0841 0.0037
62 0.0150 -0.0002 -0.0001 -0.0125 -0.0195 -0.0386 0.0166 -0.0689
63 0.0082 -0.0007 0.0000 -0.0046 -0.0300 -0.0168 0.0271 -0.0319
64 0.0000 0.0008 0.0003 -0.0020 0.0003 0.0005 -0.0057 0.0018
65 -0.0030 -0.0005 -0.0007 0.0022 0.0000 -0.0006 -0.0084 0.0036
66 -0.0026 0.0003 -0.0008 0.0022 -0.0011 0.0006 -0.0415 0.0139
67 -0.0014 -0.0011 0.0007 -0.0020 -0.0033 -0.0013 -0.2219 -0.0638
68 0.0010 -0.0050 0.0014 -0.0240 -0.0146 0.0113 -0.0651 -0.0725
69 0.0011 0.0006 0.0008 -0.0013 -0.0033 0.0046 0.0980 0.0393
9 10 11 12 13 14 15 16
1 0.0053 -0.0093 -0.0258 0.0029 0.0214 0.0484 -0.0037 -0.1874
2 -0.0006 0.0026 0.0077 -0.0001 0.0247 -0.0358 0.0077 0.0878
3 0.0011 -0.0027 -0.0074 0.0003 0.0019 0.0177 0.0018 -0.0320
4 -0.0135 0.0185 0.0369 -0.0016 -0.0148 -0.0243 0.0026 -0.0780
5 -0.0011 0.0034 -0.0130 0.0025 0.0057 0.0011 -0.0002 0.0061
6 -0.0601 0.0046 0.0069 -0.0019 -0.0007 -0.0019 -0.0005 -0.0117
7 -0.0289 -0.1876 0.0540 -0.0386 -0.0301 0.0036 -0.0100 -0.0004
8 -0.0523 0.0442 -0.1241 0.0302 -0.0036 0.0285 -0.0068 0.0106
9 0.4249 -0.0427 0.0334 -0.0813 -0.0084 -0.0082 0.0042 -0.0008
10 -0.0427 0.7476 0.0909 0.1661 -0.3733 -0.1078 -0.0693 -0.0027
11 0.0334 0.0909 0.5376 -0.0677 -0.1217 -0.1450 -0.0149 -0.0327
12 -0.0813 0.1661 -0.0677 0.2130 -0.0699 -0.0167 -0.0695 0.0036
13 -0.0084 -0.3733 -0.1217 -0.0699 0.7634 0.0447 0.1589 -0.1003
14 -0.0082 -0.1078 -0.1450 -0.0167 0.0447 0.6858 -0.0743 -0.0172
15 0.0042 -0.0693 -0.0149 -0.0695 0.1589 -0.0743 0.1969 -0.0031
16 -0.0008 -0.0027 -0.0327 0.0036 -0.1003 -0.0172 -0.0031 0.5724
17 0.0046 -0.0505 -0.0609 0.0029 0.0230 -0.2870 0.0393 -0.0286
18 -0.0071 0.0047 0.0006 0.0090 -0.0124 0.0270 -0.0631 0.0883
19 -0.0004 -0.0004 -0.0001 0.0000 -0.0055 0.0010 -0.0015 0.0113
20 0.0015 -0.0010 -0.0018 0.0001 0.0005 -0.0007 0.0009 0.0107
21 0.0065 0.0001 0.0002 -0.0003 -0.0024 0.0003 0.0041 -0.0002
22 0.0010 -0.0004 -0.0001 -0.0001 0.0000 -0.0004 0.0002 -0.0016
23 -0.0007 0.0000 -0.0001 0.0000 -0.0005 -0.0007 -0.0006 0.0012
24 0.0001 -0.0002 0.0000 0.0001 0.0004 0.0009 0.0002 -0.0016
25 0.0005 0.0000 0.0001 0.0000 -0.0001 -0.0003 -0.0001 -0.0013
26 0.0021 0.0002 0.0002 -0.0001 -0.0008 -0.0014 0.0011 -0.0007
27 0.0001 0.0000 0.0003 -0.0001 -0.0006 -0.0014 -0.0004 -0.0008
28 -0.0007 0.0004 0.0001 -0.0001 0.0001 0.0005 -0.0004 0.0004
29 -0.0004 0.0003 -0.0002 0.0001 0.0014 -0.0010 -0.0001 -0.0036
30 0.0000 0.0000 0.0003 0.0000 0.0001 0.0002 0.0002 0.0005
31 -0.0003 -0.0154 0.0136 -0.0091 -0.2413 0.1190 -0.0769 0.0062
32 0.0013 -0.0132 0.0119 -0.0051 0.1224 -0.1297 0.0489 0.0215
33 0.0071 -0.0054 0.0024 0.0055 -0.0761 0.0503 -0.0729 -0.0045
34 0.0186 -0.0137 -0.0106 0.0029 0.0131 0.0217 -0.0021 0.0271
35 0.0046 0.0005 -0.0014 -0.0020 -0.0059 -0.0094 0.0015 -0.0218
36 0.0048 -0.0029 -0.0024 0.0031 0.0011 0.0035 -0.0017 0.0040
37 -0.0012 -0.1042 0.0009 -0.0085 0.0036 -0.0325 0.0095 -0.0088
38 0.0061 0.0297 -0.1387 0.0238 -0.0489 -0.0705 0.0003 0.0012
39 -0.0037 -0.0133 0.0180 -0.0890 0.0119 0.0041 -0.0031 -0.0057
40 -0.0007 0.0165 0.0230 -0.0042 -0.0228 -0.0485 -0.0006 -0.1452
41 0.0008 0.0076 -0.0032 0.0029 -0.0435 -0.0220 -0.0102 -0.0098
42 -0.0028 0.0016 0.0052 0.0034 0.0030 -0.0105 -0.0054 -0.0197
43 -0.0059 0.0059 0.0052 -0.0006 -0.0061 -0.0101 0.0005 -0.0128
44 -0.0034 0.0050 0.0034 -0.0022 -0.0032 -0.0069 0.0007 -0.0049
45 -0.0094 0.0017 0.0015 0.0005 -0.0018 -0.0037 0.0005 -0.0034
46 -0.0052 0.0029 0.0026 0.0002 -0.0013 -0.0026 0.0003 -0.0026
47 0.0018 -0.0038 -0.0032 0.0008 0.0035 0.0055 -0.0012 0.0156
48 0.0047 -0.0004 -0.0004 -0.0004 -0.0001 0.0003 -0.0002 0.0024
49 -0.0004 0.0028 0.0431 -0.0123 -0.0134 -0.0171 -0.0007 0.0053
50 -0.0016 0.0372 -0.0484 0.0231 0.0102 0.0054 0.0022 -0.0005
51 0.0049 -0.0112 0.0257 0.0106 -0.0062 -0.0049 0.0008 0.0016
52 -0.0007 -0.0312 -0.0532 0.0009 0.0108 0.0071 0.0004 0.0014
53 -0.0024 -0.0612 -0.0413 0.0023 0.0095 0.0024 0.0036 -0.0026
54 -0.0019 0.0046 0.0020 0.0213 -0.0014 0.0031 0.0040 0.0015
55 0.0003 -0.0018 -0.0052 0.0015 -0.0036 0.0038 -0.0038 -0.0028
56 0.0001 -0.0047 -0.0060 0.0018 0.0001 0.0077 -0.0010 -0.0457
57 0.0013 0.0003 -0.0007 -0.0003 -0.0038 0.0010 0.0047 -0.0068
58 -0.0001 -0.0063 -0.0071 0.0002 0.0013 0.0120 0.0018 -0.0798
59 -0.0003 0.0036 0.0080 -0.0020 -0.0103 -0.0145 0.0015 0.0228
60 0.0006 -0.0003 -0.0015 -0.0002 0.0002 0.0032 0.0009 -0.0091
61 -0.0224 -0.0098 -0.0044 -0.0379 0.0020 0.0053 -0.0015 0.0028
62 -0.0242 0.0045 0.0128 0.0120 -0.0039 -0.0080 0.0011 -0.0055
63 -0.1767 -0.0199 0.0049 -0.0245 0.0043 0.0061 -0.0008 -0.0037
64 -0.0027 -0.0007 -0.0001 -0.0019 0.0004 -0.0003 -0.0001 -0.0006
65 -0.0037 -0.0015 -0.0008 -0.0008 0.0013 0.0019 -0.0001 0.0014
66 -0.0174 -0.0020 -0.0027 -0.0078 0.0003 0.0016 -0.0007 0.0014
67 0.1058 -0.0238 -0.0070 0.0077 -0.0039 0.0032 -0.0003 -0.0006
68 0.0425 0.0124 0.0059 -0.0075 0.0018 -0.0020 0.0010 0.0002
69 -0.0981 -0.0124 -0.0027 0.0071 0.0001 0.0026 0.0001 -0.0008
17 18 19 20 21 22 23 24
1 0.0555 -0.0306 -0.0901 -0.0085 0.0030 -0.0026 -0.0321 0.0044
2 -0.1710 0.0223 -0.0080 -0.2023 0.0326 -0.0035 -0.0083 -0.0041
3 0.0162 -0.0658 -0.0014 0.0169 -0.0758 -0.0005 0.0153 -0.0032
4 0.0253 -0.0158 0.0052 -0.0192 -0.0055 0.0011 0.0028 0.0002
5 0.0205 0.0007 -0.0292 -0.0179 -0.0016 -0.0001 -0.0044 0.0009
6 0.0030 0.0076 -0.0013 0.0038 0.0062 0.0008 0.0006 0.0001
7 0.0067 0.0007 -0.0037 -0.0007 -0.0023 0.0000 -0.0009 0.0001
8 -0.0129 0.0019 0.0010 0.0009 -0.0018 -0.0001 0.0005 -0.0006
9 0.0046 -0.0071 -0.0004 0.0015 0.0065 0.0010 -0.0007 0.0001
10 -0.0505 0.0047 -0.0004 -0.0010 0.0001 -0.0004 0.0000 -0.0002
11 -0.0609 0.0006 -0.0001 -0.0018 0.0002 -0.0001 -0.0001 0.0000
12 0.0029 0.0090 0.0000 0.0001 -0.0003 -0.0001 0.0000 0.0001
13 0.0230 -0.0124 -0.0055 0.0005 -0.0024 0.0000 -0.0005 0.0004
14 -0.2870 0.0270 0.0010 -0.0007 0.0003 -0.0004 -0.0007 0.0009
15 0.0393 -0.0631 -0.0015 0.0009 0.0041 0.0002 -0.0006 0.0002
16 -0.0286 0.0883 0.0113 0.0107 -0.0002 -0.0016 0.0012 -0.0016
17 0.6693 -0.0551 0.0244 -0.0197 0.0074 -0.0010 0.0014 -0.0003
18 -0.0551 0.1418 0.0016 0.0076 0.0044 -0.0021 -0.0002 0.0002
19 0.0244 0.0016 0.6048 -0.0137 0.0141 -0.2564 -0.0435 0.1070
20 -0.0197 0.0076 -0.0137 0.4835 0.0057 -0.0439 -0.0555 0.0276
21 0.0074 0.0044 0.0141 0.0057 0.5452 0.1114 0.0252 -0.0991
22 -0.0010 -0.0021 -0.2564 -0.0439 0.1114 0.2808 0.0483 -0.1175
23 0.0014 -0.0002 -0.0435 -0.0555 0.0252 0.0483 0.0650 -0.0269
24 -0.0003 0.0002 0.1070 0.0276 -0.0991 -0.1175 -0.0269 0.1039
25 0.0005 -0.0012 -0.0376 0.0017 0.0008 -0.0014 0.0149 0.0237
26 -0.0002 0.0009 0.0016 -0.1114 -0.1203 -0.0002 0.0030 0.0055
27 -0.0001 -0.0003 0.0015 -0.1169 -0.2455 -0.0002 -0.0070 -0.0131
28 -0.0009 -0.0014 -0.2091 0.0677 -0.1220 -0.0149 0.0076 -0.0144
29 -0.0039 0.0005 0.0656 -0.0751 0.0500 -0.0044 0.0009 -0.0052
30 0.0007 0.0008 -0.1174 0.0529 -0.1328 0.0105 -0.0064 0.0094
31 -0.0016 0.0005 0.0001 0.0002 0.0003 0.0008 0.0001 -0.0003
32 -0.0096 0.0083 0.0012 -0.0004 0.0001 0.0000 0.0001 0.0001
33 -0.0023 0.0045 -0.0003 -0.0001 -0.0001 0.0002 0.0001 -0.0001
34 -0.0269 0.0057 -0.0016 0.0063 0.0052 -0.0012 0.0006 -0.0008
35 0.0075 -0.0053 0.0037 -0.0039 -0.0052 0.0030 -0.0011 0.0012
36 -0.0036 0.0090 0.0008 0.0002 -0.0076 0.0010 0.0000 0.0003
37 0.0008 -0.0045 -0.0002 -0.0002 -0.0002 -0.0001 -0.0001 0.0001
38 0.0434 -0.0012 0.0000 0.0002 -0.0006 0.0006 0.0002 0.0000
39 -0.0064 0.0093 0.0001 -0.0002 -0.0006 -0.0006 -0.0001 0.0002
40 -0.0141 -0.0145 -0.0016 -0.0035 -0.0003 0.0019 -0.0005 0.0019
41 -0.1253 0.0040 -0.0036 -0.0017 -0.0036 0.0041 -0.0040 0.0061
42 0.0033 -0.0786 -0.0001 -0.0007 -0.0042 0.0000 0.0013 0.0009
43 0.0079 -0.0015 0.0007 -0.0021 -0.0017 -0.0001 0.0000 0.0002
44 0.0062 -0.0011 -0.0006 -0.0021 -0.0004 -0.0004 0.0006 -0.0001
45 0.0030 -0.0023 0.0004 -0.0014 0.0018 -0.0005 0.0003 -0.0004
46 0.0030 0.0002 -0.0106 -0.0006 0.0045 -0.0014 0.0008 -0.0009
47 -0.0061 0.0038 -0.0048 0.0017 0.0046 -0.0023 0.0015 -0.0011
48 -0.0011 -0.0006 0.0021 0.0009 -0.0008 0.0006 -0.0001 0.0010
49 0.0109 0.0002 0.0004 0.0000 -0.0001 0.0003 0.0001 -0.0001
50 -0.0092 0.0007 -0.0001 0.0003 0.0003 -0.0003 -0.0002 0.0000
51 0.0047 -0.0012 0.0001 0.0000 -0.0001 0.0002 0.0001 -0.0001
52 -0.0118 0.0016 0.0002 0.0000 0.0005 0.0006 0.0002 -0.0004
53 -0.0100 -0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001
54 -0.0012 -0.0012 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0001
55 -0.0468 -0.0086 -0.0082 0.0026 -0.0049 -0.0039 0.0011 -0.0022
56 -0.0476 -0.0164 0.0055 0.0004 0.0044 0.0000 0.0019 -0.0033
57 -0.0157 0.0153 -0.0041 0.0014 -0.0044 -0.0031 0.0001 -0.0009
58 0.0233 -0.0097 0.0004 0.0013 -0.0003 -0.0009 0.0003 0.0001
59 0.0215 0.0027 0.0006 -0.0012 0.0007 0.0002 0.0003 -0.0014
60 0.0030 0.0185 -0.0002 -0.0004 0.0017 0.0004 -0.0001 -0.0005
61 -0.0034 -0.0002 -0.0002 0.0003 0.0008 0.0005 0.0000 -0.0002
62 0.0067 -0.0015 -0.0011 0.0003 0.0017 0.0003 -0.0005 0.0003
63 -0.0025 -0.0010 -0.0012 0.0000 0.0012 -0.0003 -0.0006 0.0002
64 0.0003 0.0004 0.0003 0.0000 -0.0003 -0.0002 0.0000 0.0001
65 -0.0021 0.0006 -0.0001 0.0001 0.0001 0.0002 0.0001 -0.0002
66 -0.0017 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 -0.0001
67 -0.0004 0.0001 -0.0002 0.0002 0.0001 0.0004 0.0001 -0.0002
68 -0.0005 0.0000 -0.0009 -0.0002 -0.0007 -0.0001 -0.0002 0.0000
69 -0.0006 0.0003 0.0001 -0.0002 -0.0003 -0.0002 0.0000 0.0000
25 26 27 28 29 30 31 32
1 -0.0024 -0.0007 -0.0020 0.0048 0.0273 -0.0032 -0.0021 -0.0009
2 -0.0026 -0.0173 0.0016 0.0010 -0.0121 -0.0028 -0.0003 -0.0051
3 -0.0027 -0.0275 0.0074 0.0043 0.0185 -0.0037 -0.0021 0.0013
4 -0.0017 0.0001 0.0010 -0.0034 0.0001 0.0015 -0.0012 -0.0003
5 -0.0004 -0.0016 -0.0005 0.0012 0.0011 -0.0001 -0.0005 -0.0001
6 0.0009 0.0009 -0.0001 0.0015 -0.0005 0.0006 -0.0001 -0.0001
7 -0.0002 -0.0007 0.0002 0.0000 0.0002 0.0000 -0.0012 -0.0029
8 -0.0002 -0.0003 0.0001 0.0001 0.0000 0.0000 -0.0034 -0.0019
9 0.0005 0.0021 0.0001 -0.0007 -0.0004 0.0000 -0.0003 0.0013
10 0.0000 0.0002 0.0000 0.0004 0.0003 0.0000 -0.0154 -0.0132
11 0.0001 0.0002 0.0003 0.0001 -0.0002 0.0003 0.0136 0.0119
12 0.0000 -0.0001 -0.0001 -0.0001 0.0001 0.0000 -0.0091 -0.0051
13 -0.0001 -0.0008 -0.0006 0.0001 0.0014 0.0001 -0.2413 0.1224
14 -0.0003 -0.0014 -0.0014 0.0005 -0.0010 0.0002 0.1190 -0.1297
15 -0.0001 0.0011 -0.0004 -0.0004 -0.0001 0.0002 -0.0769 0.0489
16 -0.0013 -0.0007 -0.0008 0.0004 -0.0036 0.0005 0.0062 0.0215
17 0.0005 -0.0002 -0.0001 -0.0009 -0.0039 0.0007 -0.0016 -0.0096
18 -0.0012 0.0009 -0.0003 -0.0014 0.0005 0.0008 0.0005 0.0083
19 -0.0376 0.0016 0.0015 -0.2091 0.0656 -0.1174 0.0001 0.0012
20 0.0017 -0.1114 -0.1169 0.0677 -0.0751 0.0529 0.0002 -0.0004
21 0.0008 -0.1203 -0.2455 -0.1220 0.0500 -0.1328 0.0003 0.0001
22 -0.0014 -0.0002 -0.0002 -0.0149 -0.0044 0.0105 0.0008 0.0000
23 0.0149 0.0030 -0.0070 0.0076 0.0009 -0.0064 0.0001 0.0001
24 0.0237 0.0055 -0.0131 -0.0144 -0.0052 0.0094 -0.0003 0.0001
25 0.0410 -0.0004 -0.0016 -0.0009 -0.0129 -0.0209 0.0000 0.0000
26 -0.0004 0.1247 0.1290 0.0002 0.0052 0.0098 0.0003 -0.0001
27 -0.0016 0.1290 0.2658 0.0013 -0.0085 -0.0144 0.0005 0.0000
28 -0.0009 0.0002 0.0013 0.2300 -0.0713 0.1304 -0.0002 -0.0001
29 -0.0129 0.0052 -0.0085 -0.0713 0.0862 -0.0547 0.0000 -0.0004
30 -0.0209 0.0098 -0.0144 0.1304 -0.0547 0.1384 -0.0001 0.0000
31 0.0000 0.0003 0.0005 -0.0002 0.0000 -0.0001 0.2558 -0.1308
32 0.0000 -0.0001 0.0000 -0.0001 -0.0004 0.0000 -0.1308 0.1363
33 0.0000 0.0001 0.0003 0.0001 0.0001 -0.0001 0.0860 -0.0534
34 0.0017 0.0011 -0.0001 0.0018 -0.0006 -0.0017 0.0002 0.0003
35 -0.0032 -0.0014 0.0001 -0.0076 -0.0042 0.0050 -0.0003 -0.0003
36 -0.0006 -0.0022 -0.0001 0.0022 0.0001 0.0026 0.0005 -0.0002
37 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0000 -0.0037 -0.0005
38 0.0000 0.0000 0.0002 -0.0003 0.0002 -0.0004 0.0031 0.0017
39 0.0000 -0.0005 -0.0005 0.0004 -0.0002 0.0003 -0.0001 -0.0014
40 0.0017 -0.0004 -0.0002 -0.0008 -0.0009 -0.0001 0.0005 0.0066
41 0.0031 -0.0023 0.0000 -0.0024 -0.0008 -0.0001 0.0002 -0.0018
42 0.0008 -0.0011 0.0008 -0.0008 -0.0002 -0.0001 0.0017 -0.0002
43 -0.0005 -0.0003 0.0002 -0.0006 -0.0001 -0.0001 -0.0003 0.0001
44 0.0003 0.0006 0.0007 0.0004 0.0004 -0.0010 0.0000 0.0000
45 0.0001 0.0002 0.0000 -0.0010 0.0002 -0.0011 0.0002 -0.0002
46 0.0012 -0.0006 0.0003 -0.0052 -0.0008 0.0012 -0.0002 0.0000
47 0.0019 0.0008 0.0004 0.0014 0.0022 -0.0035 0.0005 0.0001
48 0.0002 0.0013 0.0007 0.0017 0.0002 -0.0008 -0.0002 0.0002
49 0.0000 0.0002 0.0002 -0.0001 0.0000 -0.0001 0.0041 -0.0004
50 0.0001 -0.0003 -0.0002 0.0001 -0.0001 0.0001 0.0006 -0.0041
51 0.0000 0.0002 0.0001 -0.0001 0.0001 -0.0001 0.0013 0.0004
52 0.0000 0.0005 0.0007 -0.0003 0.0001 -0.0002 0.0021 0.0007
53 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0005
54 0.0000 0.0001 0.0001 -0.0001 0.0000 -0.0001 -0.0001 0.0002
55 0.0001 -0.0002 -0.0008 -0.0014 -0.0005 -0.0004 0.0002 -0.0007
56 -0.0020 0.0013 0.0008 0.0022 0.0014 0.0000 0.0006 0.0008
57 0.0002 0.0012 0.0004 -0.0013 -0.0001 0.0013 -0.0003 0.0004
58 -0.0002 0.0000 -0.0001 -0.0005 0.0001 0.0000 -0.0050 -0.0030
59 -0.0005 0.0006 0.0006 0.0007 0.0005 0.0001 -0.0039 0.0034
60 -0.0002 -0.0001 -0.0006 0.0006 0.0000 -0.0002 -0.0003 -0.0006
61 0.0000 0.0005 0.0007 -0.0006 0.0002 -0.0003 0.0005 -0.0006
62 0.0001 0.0003 0.0001 0.0000 -0.0002 0.0001 0.0000 -0.0001
63 0.0000 0.0000 -0.0001 0.0001 -0.0002 -0.0001 -0.0004 -0.0001
64 0.0000 -0.0002 -0.0002 0.0003 -0.0002 0.0001 -0.0001 0.0001
65 0.0000 0.0002 0.0004 -0.0004 0.0002 -0.0003 0.0003 -0.0001
66 0.0000 0.0002 0.0003 -0.0003 0.0001 -0.0001 0.0001 -0.0001
67 0.0000 0.0003 0.0004 -0.0001 0.0001 -0.0001 0.0000 -0.0010
68 -0.0001 -0.0003 0.0001 0.0001 0.0001 0.0000 0.0004 0.0006
69 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 -0.0003 -0.0003
33 34 35 36 37 38 39 40
1 -0.0012 -0.0829 0.0181 -0.0163 0.0043 0.0250 -0.0032 -0.0541
2 0.0018 0.0035 0.0260 -0.0004 -0.0001 -0.0052 0.0009 0.0007
3 0.0027 -0.0173 0.0044 -0.0120 0.0012 0.0068 -0.0018 -0.0057
4 0.0010 -0.1252 0.0059 0.0016 -0.0081 -0.0152 0.0014 0.0201
5 -0.0008 0.0414 -0.1377 0.0096 -0.0027 -0.0026 0.0034 0.0063
6 0.0001 -0.0026 0.0007 -0.0796 -0.0012 0.0023 0.0025 0.0010
7 -0.0040 0.0060 0.0380 0.0053 0.0135 0.0126 0.0016 -0.0030
8 0.0006 0.0169 -0.0233 0.0017 0.0315 -0.0178 0.0097 -0.0033
9 0.0071 0.0186 0.0046 0.0048 -0.0012 0.0061 -0.0037 -0.0007
10 -0.0054 -0.0137 0.0005 -0.0029 -0.1042 0.0297 -0.0133 0.0165
11 0.0024 -0.0106 -0.0014 -0.0024 0.0009 -0.1387 0.0180 0.0230
12 0.0055 0.0029 -0.0020 0.0031 -0.0085 0.0238 -0.0890 -0.0042
13 -0.0761 0.0131 -0.0059 0.0011 0.0036 -0.0489 0.0119 -0.0228
14 0.0503 0.0217 -0.0094 0.0035 -0.0325 -0.0705 0.0041 -0.0485
15 -0.0729 -0.0021 0.0015 -0.0017 0.0095 0.0003 -0.0031 -0.0006
16 -0.0045 0.0271 -0.0218 0.0040 -0.0088 0.0012 -0.0057 -0.1452
17 -0.0023 -0.0269 0.0075 -0.0036 0.0008 0.0434 -0.0064 -0.0141
18 0.0045 0.0057 -0.0053 0.0090 -0.0045 -0.0012 0.0093 -0.0145
19 -0.0003 -0.0016 0.0037 0.0008 -0.0002 0.0000 0.0001 -0.0016
20 -0.0001 0.0063 -0.0039 0.0002 -0.0002 0.0002 -0.0002 -0.0035
21 -0.0001 0.0052 -0.0052 -0.0076 -0.0002 -0.0006 -0.0006 -0.0003
22 0.0002 -0.0012 0.0030 0.0010 -0.0001 0.0006 -0.0006 0.0019
23 0.0001 0.0006 -0.0011 0.0000 -0.0001 0.0002 -0.0001 -0.0005
24 -0.0001 -0.0008 0.0012 0.0003 0.0001 0.0000 0.0002 0.0019
25 0.0000 0.0017 -0.0032 -0.0006 0.0000 0.0000 0.0000 0.0017
26 0.0001 0.0011 -0.0014 -0.0022 0.0000 0.0000 -0.0005 -0.0004
27 0.0003 -0.0001 0.0001 -0.0001 -0.0001 0.0002 -0.0005 -0.0002
28 0.0001 0.0018 -0.0076 0.0022 0.0001 -0.0003 0.0004 -0.0008
29 0.0001 -0.0006 -0.0042 0.0001 0.0001 0.0002 -0.0002 -0.0009
30 -0.0001 -0.0017 0.0050 0.0026 0.0000 -0.0004 0.0003 -0.0001
31 0.0860 0.0002 -0.0003 0.0005 -0.0037 0.0031 -0.0001 0.0005
32 -0.0534 0.0003 -0.0003 -0.0002 -0.0005 0.0017 -0.0014 0.0066
33 0.0612 -0.0012 0.0004 -0.0003 0.0012 0.0002 -0.0069 0.0017
34 -0.0012 0.6581 0.0175 0.1163 0.0039 0.0151 0.0015 -0.0168
35 0.0004 0.0175 0.7966 0.1882 0.0039 -0.0089 0.0045 0.0096
36 -0.0003 0.1163 0.1882 0.3508 0.0023 0.0027 -0.0014 -0.0045
37 0.0012 0.0039 0.0039 0.0023 0.8918 0.0132 0.1302 0.0019
38 0.0002 0.0151 -0.0089 0.0027 0.0132 0.6536 -0.0974 -0.0233
39 -0.0069 0.0015 0.0045 -0.0014 0.1302 -0.0974 0.3044 0.0045
40 0.0017 -0.0168 0.0096 -0.0045 0.0019 -0.0233 0.0045 0.6917
41 0.0000 -0.0098 0.0122 -0.0003 -0.0045 -0.0034 0.0000 -0.0748
42 -0.0020 -0.0032 0.0023 0.0057 -0.0038 -0.0055 0.0055 0.0469
43 0.0003 -0.3288 -0.1243 -0.1112 -0.0034 -0.0077 0.0004 0.0060
44 0.0007 -0.0961 -0.2044 -0.0684 -0.0029 -0.0017 -0.0011 -0.0003
45 0.0001 -0.1035 -0.0703 -0.1383 0.0005 -0.0027 0.0004 0.0017
46 0.0000 -0.1374 0.0738 0.0054 0.0015 -0.0033 0.0009 0.0045
47 -0.0003 0.0423 -0.4448 -0.1182 -0.0009 0.0054 -0.0013 -0.0102
48 -0.0001 0.0011 -0.1188 -0.1255 -0.0019 0.0001 0.0007 -0.0008
49 0.0017 0.0001 -0.0041 -0.0010 -0.3708 0.1405 -0.0930 -0.0086
50 0.0005 -0.0035 0.0035 0.0003 0.1668 -0.2366 0.0715 0.0075
51 0.0006 -0.0001 -0.0027 0.0001 -0.1062 0.0631 -0.1244 -0.0039
52 0.0000 -0.0086 -0.0009 -0.0032 -0.4324 -0.1485 -0.0306 0.0044
53 -0.0001 -0.0057 0.0013 -0.0012 -0.1642 -0.2161 0.0008 0.0053
54 0.0007 -0.0007 -0.0015 -0.0005 -0.0280 0.0061 -0.0921 -0.0003
55 -0.0002 0.0018 -0.0010 0.0005 -0.0008 0.0041 -0.0004 -0.1394
56 -0.0012 0.0078 -0.0093 0.0002 0.0007 0.0075 -0.0014 -0.0417
57 0.0000 0.0022 0.0002 0.0001 -0.0020 0.0007 -0.0024 -0.0180
58 0.0001 0.0072 -0.0044 0.0012 -0.0026 0.0089 -0.0023 -0.3560
59 -0.0002 0.0002 0.0002 -0.0004 -0.0005 -0.0051 0.0012 0.1534
60 -0.0001 0.0009 -0.0023 -0.0023 0.0022 0.0022 -0.0004 -0.0113
61 0.0022 -0.0203 -0.0106 -0.0076 -0.0067 -0.0061 -0.0006 0.0005
62 -0.0004 0.0043 0.0060 0.0021 -0.0086 -0.0066 0.0011 0.0045
63 0.0006 -0.0124 0.0020 -0.0026 0.0015 -0.0070 0.0015 0.0072
64 -0.0001 0.0128 0.0054 0.0033 -0.0010 -0.0004 -0.0007 0.0000
65 -0.0001 -0.0119 -0.0100 -0.0068 0.0011 0.0012 -0.0004 -0.0011
66 0.0005 -0.0085 -0.0073 -0.0046 -0.0040 -0.0012 -0.0008 -0.0005
67 -0.0005 0.0003 -0.0021 -0.0030 -0.0090 -0.0028 -0.0019 -0.0010
68 0.0008 -0.0077 -0.0015 -0.0014 0.0013 0.0016 -0.0008 -0.0007
69 -0.0008 -0.0008 0.0025 0.0006 0.0011 -0.0018 0.0003 0.0019
41 42 43 44 45 46 47 48
1 -0.0009 -0.0096 0.0154 0.0090 0.0033 0.0063 -0.0263 -0.0020
2 0.0271 0.0006 0.0090 -0.0012 0.0036 -0.0001 -0.0098 0.0007
3 -0.0023 -0.0116 0.0006 0.0023 0.0065 0.0022 -0.0055 0.0000
4 0.0181 0.0004 -0.0815 -0.0181 -0.0366 0.0001 0.0565 0.0068
5 -0.0037 0.0013 -0.0186 0.0196 -0.0040 0.0416 -0.0465 -0.0114
6 0.0021 0.0048 -0.0323 -0.0051 0.0103 0.0083 -0.0095 0.0172
7 -0.0008 0.0001 -0.0057 0.0012 -0.0037 -0.0078 0.0015 -0.0016
8 -0.0018 0.0004 -0.0051 -0.0044 -0.0017 -0.0011 0.0006 -0.0012
9 0.0008 -0.0028 -0.0059 -0.0034 -0.0094 -0.0052 0.0018 0.0047
10 0.0076 0.0016 0.0059 0.0050 0.0017 0.0029 -0.0038 -0.0004
11 -0.0032 0.0052 0.0052 0.0034 0.0015 0.0026 -0.0032 -0.0004
12 0.0029 0.0034 -0.0006 -0.0022 0.0005 0.0002 0.0008 -0.0004
13 -0.0435 0.0030 -0.0061 -0.0032 -0.0018 -0.0013 0.0035 -0.0001
14 -0.0220 -0.0105 -0.0101 -0.0069 -0.0037 -0.0026 0.0055 0.0003
15 -0.0102 -0.0054 0.0005 0.0007 0.0005 0.0003 -0.0012 -0.0002
16 -0.0098 -0.0197 -0.0128 -0.0049 -0.0034 -0.0026 0.0156 0.0024
17 -0.1253 0.0033 0.0079 0.0062 0.0030 0.0030 -0.0061 -0.0011
18 0.0040 -0.0786 -0.0015 -0.0011 -0.0023 0.0002 0.0038 -0.0006
19 -0.0036 -0.0001 0.0007 -0.0006 0.0004 -0.0106 -0.0048 0.0021
20 -0.0017 -0.0007 -0.0021 -0.0021 -0.0014 -0.0006 0.0017 0.0009
21 -0.0036 -0.0042 -0.0017 -0.0004 0.0018 0.0045 0.0046 -0.0008
22 0.0041 0.0000 -0.0001 -0.0004 -0.0005 -0.0014 -0.0023 0.0006
23 -0.0040 0.0013 0.0000 0.0006 0.0003 0.0008 0.0015 -0.0001
24 0.0061 0.0009 0.0002 -0.0001 -0.0004 -0.0009 -0.0011 0.0010
25 0.0031 0.0008 -0.0005 0.0003 0.0001 0.0012 0.0019 0.0002
26 -0.0023 -0.0011 -0.0003 0.0006 0.0002 -0.0006 0.0008 0.0013
27 0.0000 0.0008 0.0002 0.0007 0.0000 0.0003 0.0004 0.0007
28 -0.0024 -0.0008 -0.0006 0.0004 -0.0010 -0.0052 0.0014 0.0017
29 -0.0008 -0.0002 -0.0001 0.0004 0.0002 -0.0008 0.0022 0.0002
30 -0.0001 -0.0001 -0.0001 -0.0010 -0.0011 0.0012 -0.0035 -0.0008
31 0.0002 0.0017 -0.0003 0.0000 0.0002 -0.0002 0.0005 -0.0002
32 -0.0018 -0.0002 0.0001 0.0000 -0.0002 0.0000 0.0001 0.0002
33 0.0000 -0.0020 0.0003 0.0007 0.0001 0.0000 -0.0003 -0.0001
34 -0.0098 -0.0032 -0.3288 -0.0961 -0.1035 -0.1374 0.0423 0.0011
35 0.0122 0.0023 -0.1243 -0.2044 -0.0703 0.0738 -0.4448 -0.1188
36 -0.0003 0.0057 -0.1112 -0.0684 -0.1383 0.0054 -0.1182 -0.1255
37 -0.0045 -0.0038 -0.0034 -0.0029 0.0005 0.0015 -0.0009 -0.0019
38 -0.0034 -0.0055 -0.0077 -0.0017 -0.0027 -0.0033 0.0054 0.0001
39 0.0000 0.0055 0.0004 -0.0011 0.0004 0.0009 -0.0013 0.0007
40 -0.0748 0.0469 0.0060 -0.0003 0.0017 0.0045 -0.0102 -0.0008
41 0.8566 0.0773 0.0035 -0.0017 0.0006 -0.0024 -0.0100 -0.0007
42 0.0773 0.2747 0.0014 -0.0003 -0.0015 0.0003 -0.0018 -0.0009
43 0.0035 0.0014 0.3936 0.1641 0.1608 0.0210 -0.0353 -0.0151
44 -0.0017 -0.0003 0.1641 0.2528 0.1230 -0.0687 -0.0661 -0.0530
45 0.0006 -0.0015 0.1608 0.1230 0.1262 -0.0234 -0.0481 0.0016
46 -0.0024 0.0003 0.0210 -0.0687 -0.0234 0.1341 -0.0478 0.0032
47 -0.0100 -0.0018 -0.0353 -0.0661 -0.0481 -0.0478 0.5654 0.1791
48 -0.0007 -0.0009 -0.0151 -0.0530 0.0016 0.0032 0.1791 0.1024
49 -0.0021 -0.0017 0.0014 0.0009 0.0005 -0.0006 0.0027 0.0008
50 0.0050 0.0019 0.0010 -0.0002 0.0003 0.0016 -0.0034 -0.0009
51 -0.0032 -0.0016 0.0011 0.0007 0.0004 -0.0005 0.0020 0.0003
52 -0.0015 0.0014 0.0058 0.0028 0.0018 0.0008 0.0002 0.0007
53 0.0010 0.0010 0.0036 0.0017 0.0015 0.0011 -0.0017 -0.0003
54 -0.0009 -0.0017 0.0008 0.0006 0.0005 -0.0002 0.0011 0.0003
55 -0.0649 -0.0156 -0.0009 -0.0003 -0.0002 -0.0006 0.0011 0.0003
56 -0.4645 -0.0707 -0.0027 0.0002 -0.0005 -0.0006 0.0080 0.0013
57 -0.0807 -0.0999 -0.0009 -0.0003 0.0000 -0.0005 -0.0002 0.0002
58 0.1749 -0.0082 -0.0040 -0.0012 -0.0012 -0.0012 0.0036 0.0004
59 -0.2582 -0.0086 -0.0004 0.0000 0.0000 0.0003 0.0000 0.0000
60 0.0014 -0.0886 -0.0001 0.0003 0.0007 -0.0004 0.0015 0.0006
61 0.0023 0.0004 0.0115 0.0109 0.0092 0.0026 0.0061 0.0025
62 -0.0016 -0.0004 0.0001 -0.0056 -0.0061 0.0000 -0.0028 0.0011
63 0.0031 0.0015 0.0037 0.0016 0.0027 0.0029 -0.0020 0.0004
64 -0.0008 -0.0001 -0.0112 -0.0021 -0.0021 -0.0016 -0.0046 -0.0019
65 0.0009 0.0001 0.0072 0.0043 0.0063 0.0009 0.0051 0.0016
66 -0.0002 0.0000 0.0042 0.0063 0.0030 0.0008 0.0038 0.0013
67 -0.0016 -0.0003 0.0002 0.0032 -0.0004 -0.0001 0.0009 0.0012
68 0.0014 0.0000 0.0031 0.0029 0.0009 0.0005 -0.0004 -0.0006
69 0.0004 0.0005 -0.0018 -0.0002 -0.0002 0.0002 -0.0016 -0.0006
49 50 51 52 53 54 55 56
1 0.0023 -0.0038 0.0013 -0.0117 -0.0069 -0.0014 0.0051 0.0156
2 -0.0019 0.0010 -0.0011 0.0030 0.0005 0.0000 0.0010 -0.0092
3 0.0012 -0.0014 0.0006 -0.0032 -0.0019 0.0002 0.0000 0.0033
4 -0.0015 0.0042 -0.0019 0.0084 0.0038 0.0008 -0.0034 -0.0115
5 -0.0002 0.0012 -0.0010 0.0015 0.0011 0.0000 -0.0004 -0.0004
6 -0.0005 0.0012 -0.0013 -0.0013 0.0007 -0.0005 -0.0005 -0.0011
7 -0.0005 -0.0056 -0.0011 -0.0073 -0.0023 0.0002 0.0011 0.0015
8 -0.0005 -0.0063 0.0040 0.0002 -0.0047 -0.0008 -0.0001 0.0000
9 -0.0004 -0.0016 0.0049 -0.0007 -0.0024 -0.0019 0.0003 0.0001
10 0.0028 0.0372 -0.0112 -0.0312 -0.0612 0.0046 -0.0018 -0.0047
11 0.0431 -0.0484 0.0257 -0.0532 -0.0413 0.0020 -0.0052 -0.0060
12 -0.0123 0.0231 0.0106 0.0009 0.0023 0.0213 0.0015 0.0018
13 -0.0134 0.0102 -0.0062 0.0108 0.0095 -0.0014 -0.0036 0.0001
14 -0.0171 0.0054 -0.0049 0.0071 0.0024 0.0031 0.0038 0.0077
15 -0.0007 0.0022 0.0008 0.0004 0.0036 0.0040 -0.0038 -0.0010
16 0.0053 -0.0005 0.0016 0.0014 -0.0026 0.0015 -0.0028 -0.0457
17 0.0109 -0.0092 0.0047 -0.0118 -0.0100 -0.0012 -0.0468 -0.0476
18 0.0002 0.0007 -0.0012 0.0016 -0.0002 -0.0012 -0.0086 -0.0164
19 0.0004 -0.0001 0.0001 0.0002 0.0000 0.0000 -0.0082 0.0055
20 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0026 0.0004
21 -0.0001 0.0003 -0.0001 0.0005 0.0000 0.0001 -0.0049 0.0044
22 0.0003 -0.0003 0.0002 0.0006 -0.0002 0.0001 -0.0039 0.0000
23 0.0001 -0.0002 0.0001 0.0002 0.0000 0.0000 0.0011 0.0019
24 -0.0001 0.0000 -0.0001 -0.0004 -0.0001 -0.0001 -0.0022 -0.0033
25 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0020
26 0.0002 -0.0003 0.0002 0.0005 -0.0001 0.0001 -0.0002 0.0013
27 0.0002 -0.0002 0.0001 0.0007 0.0000 0.0001 -0.0008 0.0008
28 -0.0001 0.0001 -0.0001 -0.0003 0.0001 -0.0001 -0.0014 0.0022
29 0.0000 -0.0001 0.0001 0.0001 0.0000 0.0000 -0.0005 0.0014
30 -0.0001 0.0001 -0.0001 -0.0002 0.0001 -0.0001 -0.0004 0.0000
31 0.0041 0.0006 0.0013 0.0021 0.0000 -0.0001 0.0002 0.0006
32 -0.0004 -0.0041 0.0004 0.0007 0.0005 0.0002 -0.0007 0.0008
33 0.0017 0.0005 0.0006 0.0000 -0.0001 0.0007 -0.0002 -0.0012
34 0.0001 -0.0035 -0.0001 -0.0086 -0.0057 -0.0007 0.0018 0.0078
35 -0.0041 0.0035 -0.0027 -0.0009 0.0013 -0.0015 -0.0010 -0.0093
36 -0.0010 0.0003 0.0001 -0.0032 -0.0012 -0.0005 0.0005 0.0002
37 -0.3708 0.1668 -0.1062 -0.4324 -0.1642 -0.0280 -0.0008 0.0007
38 0.1405 -0.2366 0.0631 -0.1485 -0.2161 0.0061 0.0041 0.0075
39 -0.0930 0.0715 -0.1244 -0.0306 0.0008 -0.0921 -0.0004 -0.0014
40 -0.0086 0.0075 -0.0039 0.0044 0.0053 -0.0003 -0.1394 -0.0417
41 -0.0021 0.0050 -0.0032 -0.0015 0.0010 -0.0009 -0.0649 -0.4645
42 -0.0017 0.0019 -0.0016 0.0014 0.0010 -0.0017 -0.0156 -0.0707
43 0.0014 0.0010 0.0011 0.0058 0.0036 0.0008 -0.0009 -0.0027
44 0.0009 -0.0002 0.0007 0.0028 0.0017 0.0006 -0.0003 0.0002
45 0.0005 0.0003 0.0004 0.0018 0.0015 0.0005 -0.0002 -0.0005
46 -0.0006 0.0016 -0.0005 0.0008 0.0011 -0.0002 -0.0006 -0.0006
47 0.0027 -0.0034 0.0020 0.0002 -0.0017 0.0011 0.0011 0.0080
48 0.0008 -0.0009 0.0003 0.0007 -0.0003 0.0003 0.0003 0.0013
49 0.4792 -0.1990 0.1387 -0.1088 0.0212 -0.0310 0.0013 0.0014
50 -0.1990 0.2532 -0.0935 -0.0095 0.0465 -0.0074 -0.0014 -0.0024
51 0.1387 -0.0935 0.0859 -0.0239 -0.0004 0.0241 0.0006 0.0010
52 -0.1088 -0.0095 -0.0239 0.5584 0.2022 0.0535 -0.0013 -0.0025
53 0.0212 0.0465 -0.0004 0.2022 0.2219 -0.0057 -0.0017 -0.0027
54 -0.0310 -0.0074 0.0241 0.0535 -0.0057 0.0460 -0.0001 0.0000
55 0.0013 -0.0014 0.0006 -0.0013 -0.0017 -0.0001 0.1363 0.0367
56 0.0014 -0.0024 0.0010 -0.0025 -0.0027 0.0000 0.0367 0.6047
57 0.0009 -0.0008 0.0006 0.0012 0.0007 0.0006 0.0261 0.1032
58 0.0044 -0.0038 0.0019 -0.0012 -0.0023 0.0002 0.0221 0.0409
59 -0.0019 0.0010 -0.0007 0.0015 0.0016 0.0000 0.0741 -0.0918
60 -0.0002 -0.0002 0.0002 -0.0018 -0.0014 0.0001 0.0095 -0.0205
61 0.0024 0.0003 0.0017 0.0041 0.0032 -0.0003 -0.0002 -0.0010
62 0.0018 0.0004 -0.0009 0.0066 0.0039 0.0029 -0.0003 0.0012
63 -0.0015 0.0028 -0.0005 -0.0007 0.0010 0.0000 -0.0019 -0.0040
64 0.0001 0.0000 0.0001 0.0008 0.0002 0.0004 0.0001 0.0006
65 -0.0005 0.0000 0.0000 -0.0010 -0.0003 -0.0003 0.0002 -0.0003
66 0.0009 0.0000 0.0005 0.0024 0.0012 0.0001 0.0002 0.0006
67 0.0023 -0.0007 0.0008 0.0072 0.0008 0.0004 0.0009 0.0019
68 -0.0011 0.0006 0.0002 -0.0004 -0.0032 0.0004 0.0000 -0.0004
69 -0.0006 0.0003 -0.0003 -0.0005 0.0007 -0.0001 -0.0004 -0.0011
57 58 59 60 61 62 63 64
1 0.0016 0.0059 -0.0029 0.0005 -0.0044 0.0150 0.0082 0.0000
2 0.0000 -0.0090 -0.0012 -0.0014 0.0006 -0.0002 -0.0007 0.0008
3 0.0000 0.0021 0.0004 0.0069 -0.0022 -0.0001 0.0000 0.0003
4 -0.0012 -0.0105 0.0006 -0.0008 0.0091 -0.0125 -0.0046 -0.0020
5 -0.0004 0.0016 0.0011 0.0006 -0.0060 -0.0195 -0.0300 0.0003
6 -0.0009 -0.0009 -0.0004 -0.0013 -0.0079 -0.0386 -0.0168 0.0005
7 0.0002 0.0011 -0.0001 0.0004 -0.0841 0.0166 0.0271 -0.0057
8 0.0003 0.0016 -0.0013 0.0002 0.0037 -0.0689 -0.0319 0.0018
9 0.0013 -0.0001 -0.0003 0.0006 -0.0224 -0.0242 -0.1767 -0.0027
10 0.0003 -0.0063 0.0036 -0.0003 -0.0098 0.0045 -0.0199 -0.0007
11 -0.0007 -0.0071 0.0080 -0.0015 -0.0044 0.0128 0.0049 -0.0001
12 -0.0003 0.0002 -0.0020 -0.0002 -0.0379 0.0120 -0.0245 -0.0019
13 -0.0038 0.0013 -0.0103 0.0002 0.0020 -0.0039 0.0043 0.0004
14 0.0010 0.0120 -0.0145 0.0032 0.0053 -0.0080 0.0061 -0.0003
15 0.0047 0.0018 0.0015 0.0009 -0.0015 0.0011 -0.0008 -0.0001
16 -0.0068 -0.0798 0.0228 -0.0091 0.0028 -0.0055 -0.0037 -0.0006
17 -0.0157 0.0233 0.0215 0.0030 -0.0034 0.0067 -0.0025 0.0003
18 0.0153 -0.0097 0.0027 0.0185 -0.0002 -0.0015 -0.0010 0.0004
19 -0.0041 0.0004 0.0006 -0.0002 -0.0002 -0.0011 -0.0012 0.0003
20 0.0014 0.0013 -0.0012 -0.0004 0.0003 0.0003 0.0000 0.0000
21 -0.0044 -0.0003 0.0007 0.0017 0.0008 0.0017 0.0012 -0.0003
22 -0.0031 -0.0009 0.0002 0.0004 0.0005 0.0003 -0.0003 -0.0002
23 0.0001 0.0003 0.0003 -0.0001 0.0000 -0.0005 -0.0006 0.0000
24 -0.0009 0.0001 -0.0014 -0.0005 -0.0002 0.0003 0.0002 0.0001
25 0.0002 -0.0002 -0.0005 -0.0002 0.0000 0.0001 0.0000 0.0000
26 0.0012 0.0000 0.0006 -0.0001 0.0005 0.0003 0.0000 -0.0002
27 0.0004 -0.0001 0.0006 -0.0006 0.0007 0.0001 -0.0001 -0.0002
28 -0.0013 -0.0005 0.0007 0.0006 -0.0006 0.0000 0.0001 0.0003
29 -0.0001 0.0001 0.0005 0.0000 0.0002 -0.0002 -0.0002 -0.0002
30 0.0013 0.0000 0.0001 -0.0002 -0.0003 0.0001 -0.0001 0.0001
31 -0.0003 -0.0050 -0.0039 -0.0003 0.0005 0.0000 -0.0004 -0.0001
32 0.0004 -0.0030 0.0034 -0.0006 -0.0006 -0.0001 -0.0001 0.0001
33 0.0000 0.0001 -0.0002 -0.0001 0.0022 -0.0004 0.0006 -0.0001
34 0.0022 0.0072 0.0002 0.0009 -0.0203 0.0043 -0.0124 0.0128
35 0.0002 -0.0044 0.0002 -0.0023 -0.0106 0.0060 0.0020 0.0054
36 0.0001 0.0012 -0.0004 -0.0023 -0.0076 0.0021 -0.0026 0.0033
37 -0.0020 -0.0026 -0.0005 0.0022 -0.0067 -0.0086 0.0015 -0.0010
38 0.0007 0.0089 -0.0051 0.0022 -0.0061 -0.0066 -0.0070 -0.0004
39 -0.0024 -0.0023 0.0012 -0.0004 -0.0006 0.0011 0.0015 -0.0007
40 -0.0180 -0.3560 0.1534 -0.0113 0.0005 0.0045 0.0072 0.0000
41 -0.0807 0.1749 -0.2582 0.0014 0.0023 -0.0016 0.0031 -0.0008
42 -0.0999 -0.0082 -0.0086 -0.0886 0.0004 -0.0004 0.0015 -0.0001
43 -0.0009 -0.0040 -0.0004 -0.0001 0.0115 0.0001 0.0037 -0.0112
44 -0.0003 -0.0012 0.0000 0.0003 0.0109 -0.0056 0.0016 -0.0021
45 0.0000 -0.0012 0.0000 0.0007 0.0092 -0.0061 0.0027 -0.0021
46 -0.0005 -0.0012 0.0003 -0.0004 0.0026 0.0000 0.0029 -0.0016
47 -0.0002 0.0036 0.0000 0.0015 0.0061 -0.0028 -0.0020 -0.0046
48 0.0002 0.0004 0.0000 0.0006 0.0025 0.0011 0.0004 -0.0019
49 0.0009 0.0044 -0.0019 -0.0002 0.0024 0.0018 -0.0015 0.0001
50 -0.0008 -0.0038 0.0010 -0.0002 0.0003 0.0004 0.0028 0.0000
51 0.0006 0.0019 -0.0007 0.0002 0.0017 -0.0009 -0.0005 0.0001
52 0.0012 -0.0012 0.0015 -0.0018 0.0041 0.0066 -0.0007 0.0008
53 0.0007 -0.0023 0.0016 -0.0014 0.0032 0.0039 0.0010 0.0002
54 0.0006 0.0002 0.0000 0.0001 -0.0003 0.0029 0.0000 0.0004
55 0.0261 0.0221 0.0741 0.0095 -0.0002 -0.0003 -0.0019 0.0001
56 0.1032 0.0409 -0.0918 -0.0205 -0.0010 0.0012 -0.0040 0.0006
57 0.0579 0.0089 -0.0117 0.0266 0.0000 -0.0001 -0.0007 0.0001
58 0.0089 0.4268 -0.2367 0.0091 0.0011 -0.0034 -0.0039 -0.0002
59 -0.0117 -0.2367 0.3345 0.0169 -0.0011 0.0018 0.0015 0.0001
60 0.0266 0.0091 0.0169 0.0379 0.0000 -0.0002 -0.0003 0.0000
61 0.0000 0.0011 -0.0011 0.0000 0.5008 -0.1738 0.1191 -0.4192
62 -0.0001 -0.0034 0.0018 -0.0002 -0.1738 0.1492 0.0274 0.1553
63 -0.0007 -0.0039 0.0015 -0.0003 0.1191 0.0274 0.3231 -0.1211
64 0.0001 -0.0002 0.0001 0.0000 -0.4192 0.1553 -0.1211 0.4273
65 0.0000 0.0013 -0.0007 0.0001 0.1661 -0.0730 0.0395 -0.1561
66 0.0001 0.0008 -0.0005 0.0000 -0.0778 0.0191 -0.0660 0.1236
67 0.0003 0.0010 -0.0002 0.0001 0.0055 0.0003 -0.0017 0.0012
68 0.0000 0.0008 -0.0006 0.0000 0.0068 0.0045 -0.0109 0.0001
69 -0.0003 -0.0011 0.0007 -0.0001 0.0221 0.0036 -0.0414 0.0026
65 66 67 68 69
1 -0.0030 -0.0026 -0.0014 0.0010 0.0011
2 -0.0005 0.0003 -0.0011 -0.0050 0.0006
3 -0.0007 -0.0008 0.0007 0.0014 0.0008
4 0.0022 0.0022 -0.0020 -0.0240 -0.0013
5 0.0000 -0.0011 -0.0033 -0.0146 -0.0033
6 -0.0006 0.0006 -0.0013 0.0113 0.0046
7 -0.0084 -0.0415 -0.2219 -0.0651 0.0980
8 0.0036 0.0139 -0.0638 -0.0725 0.0393
9 -0.0037 -0.0174 0.1058 0.0425 -0.0981
10 -0.0015 -0.0020 -0.0238 0.0124 -0.0124
11 -0.0008 -0.0027 -0.0070 0.0059 -0.0027
12 -0.0008 -0.0078 0.0077 -0.0075 0.0071
13 0.0013 0.0003 -0.0039 0.0018 0.0001
14 0.0019 0.0016 0.0032 -0.0020 0.0026
15 -0.0001 -0.0007 -0.0003 0.0010 0.0001
16 0.0014 0.0014 -0.0006 0.0002 -0.0008
17 -0.0021 -0.0017 -0.0004 -0.0005 -0.0006
18 0.0006 0.0002 0.0001 0.0000 0.0003
19 -0.0001 0.0002 -0.0002 -0.0009 0.0001
20 0.0001 0.0002 0.0002 -0.0002 -0.0002
21 0.0001 0.0002 0.0001 -0.0007 -0.0003
22 0.0002 0.0002 0.0004 -0.0001 -0.0002
23 0.0001 0.0001 0.0001 -0.0002 0.0000
24 -0.0002 -0.0001 -0.0002 0.0000 0.0000
25 0.0000 0.0000 0.0000 -0.0001 0.0000
26 0.0002 0.0002 0.0003 -0.0003 -0.0001
27 0.0004 0.0003 0.0004 0.0001 0.0000
28 -0.0004 -0.0003 -0.0001 0.0001 0.0001
29 0.0002 0.0001 0.0001 0.0001 0.0000
30 -0.0003 -0.0001 -0.0001 0.0000 0.0000
31 0.0003 0.0001 0.0000 0.0004 -0.0003
32 -0.0001 -0.0001 -0.0010 0.0006 -0.0003
33 -0.0001 0.0005 -0.0005 0.0008 -0.0008
34 -0.0119 -0.0085 0.0003 -0.0077 -0.0008
35 -0.0100 -0.0073 -0.0021 -0.0015 0.0025
36 -0.0068 -0.0046 -0.0030 -0.0014 0.0006
37 0.0011 -0.0040 -0.0090 0.0013 0.0011
38 0.0012 -0.0012 -0.0028 0.0016 -0.0018
39 -0.0004 -0.0008 -0.0019 -0.0008 0.0003
40 -0.0011 -0.0005 -0.0010 -0.0007 0.0019
41 0.0009 -0.0002 -0.0016 0.0014 0.0004
42 0.0001 0.0000 -0.0003 0.0000 0.0005
43 0.0072 0.0042 0.0002 0.0031 -0.0018
44 0.0043 0.0063 0.0032 0.0029 -0.0002
45 0.0063 0.0030 -0.0004 0.0009 -0.0002
46 0.0009 0.0008 -0.0001 0.0005 0.0002
47 0.0051 0.0038 0.0009 -0.0004 -0.0016
48 0.0016 0.0013 0.0012 -0.0006 -0.0006
49 -0.0005 0.0009 0.0023 -0.0011 -0.0006
50 0.0000 0.0000 -0.0007 0.0006 0.0003
51 0.0000 0.0005 0.0008 0.0002 -0.0003
52 -0.0010 0.0024 0.0072 -0.0004 -0.0005
53 -0.0003 0.0012 0.0008 -0.0032 0.0007
54 -0.0003 0.0001 0.0004 0.0004 -0.0001
55 0.0002 0.0002 0.0009 0.0000 -0.0004
56 -0.0003 0.0006 0.0019 -0.0004 -0.0011
57 0.0000 0.0001 0.0003 0.0000 -0.0003
58 0.0013 0.0008 0.0010 0.0008 -0.0011
59 -0.0007 -0.0005 -0.0002 -0.0006 0.0007
60 0.0001 0.0000 0.0001 0.0000 -0.0001
61 0.1661 -0.0778 0.0055 0.0068 0.0221
62 -0.0730 0.0191 0.0003 0.0045 0.0036
63 0.0395 -0.0660 -0.0017 -0.0109 -0.0414
64 -0.1561 0.1236 0.0012 0.0001 0.0026
65 0.0699 -0.0337 0.0006 0.0002 -0.0013
66 -0.0337 0.0906 0.0000 0.0009 0.0008
67 0.0006 0.0000 0.2450 0.0719 -0.1075
68 0.0002 0.0009 0.0719 0.0834 -0.0375
69 -0.0013 0.0008 -0.1075 -0.0375 0.1272
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.5542 [ 7.4652]
d_dipole_x/ = 0.0030 [ 0.0143]
d_dipole_x/ = 0.2261 [ 1.0860]
d_dipole_x/ = -1.8301 [ -8.7902]
d_dipole_x/ = -0.1491 [ -0.7162]
d_dipole_x/ = -0.2659 [ -1.2770]
d_dipole_x/ = 0.2858 [ 1.3726]
d_dipole_x/ = 0.2784 [ 1.3372]
d_dipole_x/ = 0.1534 [ 0.7368]
d_dipole_x/ = -0.4256 [ -2.0443]
d_dipole_x/ = -0.2023 [ -0.9717]
d_dipole_x/ = 0.0137 [ 0.0658]
d_dipole_x/ = 0.0237 [ 0.1138]
d_dipole_x/ = -0.0415 [ -0.1992]
d_dipole_x/ = 0.1069 [ 0.5136]
d_dipole_x/ = -1.6894 [ -8.1143]
d_dipole_x/ = 0.0795 [ 0.3820]
d_dipole_x/ = -0.2407 [ -1.1560]
d_dipole_x/ = 0.1621 [ 0.7786]
d_dipole_x/ = 0.0158 [ 0.0758]
d_dipole_x/ = -0.0347 [ -0.1666]
d_dipole_x/ = -0.0085 [ -0.0410]
d_dipole_x/ = 0.0009 [ 0.0043]
d_dipole_x/ = 0.0483 [ 0.2318]
d_dipole_x/ = 0.0778 [ 0.3739]
d_dipole_x/ = 0.0181 [ 0.0868]
d_dipole_x/ = 0.0598 [ 0.2873]
d_dipole_x/ = -0.0341 [ -0.1638]
d_dipole_x/ = 0.0140 [ 0.0673]
d_dipole_x/ = -0.0786 [ -0.3777]
d_dipole_x/ = 0.2028 [ 0.9740]
d_dipole_x/ = -0.0068 [ -0.0328]
d_dipole_x/ = -0.0126 [ -0.0606]
d_dipole_x/ = 2.5934 [ 12.4566]
d_dipole_x/ = -0.8558 [ -4.1104]
d_dipole_x/ = 0.4973 [ 2.3886]
d_dipole_x/ = 1.4315 [ 6.8756]
d_dipole_x/ = 0.2317 [ 1.1130]
d_dipole_x/ = 0.0616 [ 0.2960]
d_dipole_x/ = 2.9933 [ 14.3777]
d_dipole_x/ = 0.5507 [ 2.6449]
d_dipole_x/ = 0.3943 [ 1.8938]
d_dipole_x/ = -1.5158 [ -7.2807]
d_dipole_x/ = -0.3868 [ -1.8578]
d_dipole_x/ = -0.4167 [ -2.0015]
d_dipole_x/ = -0.7016 [ -3.3698]
d_dipole_x/ = 0.8485 [ 4.0753]
d_dipole_x/ = 0.1403 [ 0.6737]
d_dipole_x/ = -0.6718 [ -3.2266]
d_dipole_x/ = 0.2320 [ 1.1145]
d_dipole_x/ = -0.0403 [ -0.1935]
d_dipole_x/ = -0.8415 [ -4.0420]
d_dipole_x/ = -0.4046 [ -1.9435]
d_dipole_x/ = 0.0019 [ 0.0089]
d_dipole_x/ = -0.7404 [ -3.5564]
d_dipole_x/ = -0.7930 [ -3.8092]
d_dipole_x/ = -0.1423 [ -0.6835]
d_dipole_x/ = -1.7137 [ -8.2313]
d_dipole_x/ = 0.6293 [ 3.0228]
d_dipole_x/ = -0.1126 [ -0.5410]
d_dipole_x/ = -0.2198 [ -1.0559]
d_dipole_x/ = -0.2710 [ -1.3016]
d_dipole_x/ = -0.3989 [ -1.9161]
d_dipole_x/ = 0.1433 [ 0.6884]
d_dipole_x/ = 0.1556 [ 0.7475]
d_dipole_x/ = 0.1134 [ 0.5445]
d_dipole_x/ = 0.0357 [ 0.1715]
d_dipole_x/ = -0.0192 [ -0.0924]
d_dipole_x/ = -0.0179 [ -0.0860]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.8989 [ -4.3178]
d_dipole_y/ = 0.3672 [ 1.7636]
d_dipole_y/ = -0.3504 [ -1.6832]
d_dipole_y/ = 0.7384 [ 3.5467]
d_dipole_y/ = -0.1590 [ -0.7636]
d_dipole_y/ = 0.0362 [ 0.1740]
d_dipole_y/ = 0.0773 [ 0.3714]
d_dipole_y/ = 0.1988 [ 0.9548]
d_dipole_y/ = 0.4569 [ 2.1946]
d_dipole_y/ = -1.0988 [ -5.2778]
d_dipole_y/ = -1.4771 [ -7.0950]
d_dipole_y/ = 0.0801 [ 0.3846]
d_dipole_y/ = 0.8613 [ 4.1370]
d_dipole_y/ = 1.3336 [ 6.4054]
d_dipole_y/ = 0.0357 [ 0.1715]
d_dipole_y/ = -0.0224 [ -0.1074]
d_dipole_y/ = -1.5789 [ -7.5839]
d_dipole_y/ = 0.1053 [ 0.5056]
d_dipole_y/ = -0.0259 [ -0.1244]
d_dipole_y/ = -0.1423 [ -0.6837]
d_dipole_y/ = 0.1127 [ 0.5414]
d_dipole_y/ = -0.0632 [ -0.3035]
d_dipole_y/ = 0.0366 [ 0.1759]
d_dipole_y/ = 0.0059 [ 0.0285]
d_dipole_y/ = 0.0018 [ 0.0087]
d_dipole_y/ = 0.0336 [ 0.1616]
d_dipole_y/ = -0.0173 [ -0.0829]
d_dipole_y/ = 0.0917 [ 0.4404]
d_dipole_y/ = 0.0353 [ 0.1697]
d_dipole_y/ = 0.0350 [ 0.1683]
d_dipole_y/ = 0.1144 [ 0.5494]
d_dipole_y/ = 0.1290 [ 0.6195]
d_dipole_y/ = -0.0192 [ -0.0924]
d_dipole_y/ = -0.6877 [ -3.3030]
d_dipole_y/ = 1.6801 [ 8.0698]
d_dipole_y/ = 0.3208 [ 1.5410]
d_dipole_y/ = 0.0241 [ 0.1159]
d_dipole_y/ = 3.0238 [ 14.5241]
d_dipole_y/ = -0.6844 [ -3.2874]
d_dipole_y/ = 0.6462 [ 3.1038]
d_dipole_y/ = 1.6305 [ 7.8317]
d_dipole_y/ = 0.5012 [ 2.4074]
d_dipole_y/ = 0.0192 [ 0.0921]
d_dipole_y/ = -0.4141 [ -1.9892]
d_dipole_y/ = -0.1509 [ -0.7248]
d_dipole_y/ = 0.2779 [ 1.3349]
d_dipole_y/ = -1.4300 [ -6.8688]
d_dipole_y/ = -0.2699 [ -1.2963]
d_dipole_y/ = 0.8162 [ 3.9203]
d_dipole_y/ = -1.2895 [ -6.1937]
d_dipole_y/ = 0.4637 [ 2.2274]
d_dipole_y/ = -0.6598 [ -3.1692]
d_dipole_y/ = -1.0972 [ -5.2702]
d_dipole_y/ = 0.0493 [ 0.2367]
d_dipole_y/ = -0.2904 [ -1.3950]
d_dipole_y/ = -1.4612 [ -7.0186]
d_dipole_y/ = -0.1788 [ -0.8588]
d_dipole_y/ = 0.1236 [ 0.5936]
d_dipole_y/ = -0.4429 [ -2.1273]
d_dipole_y/ = -0.1070 [ -0.5137]
d_dipole_y/ = -0.0322 [ -0.1544]
d_dipole_y/ = -0.4496 [ -2.1595]
d_dipole_y/ = -0.2978 [ -1.4302]
d_dipole_y/ = -0.0128 [ -0.0617]
d_dipole_y/ = 0.3504 [ 1.6832]
d_dipole_y/ = 0.0757 [ 0.3636]
d_dipole_y/ = 0.0115 [ 0.0552]
d_dipole_y/ = 0.0375 [ 0.1799]
d_dipole_y/ = -0.0455 [ -0.2187]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.3687 [ 1.7711]
d_dipole_z/ = -0.0972 [ -0.4671]
d_dipole_z/ = 0.0801 [ 0.3849]
d_dipole_z/ = -0.3913 [ -1.8797]
d_dipole_z/ = -0.1121 [ -0.5383]
d_dipole_z/ = -0.1961 [ -0.9420]
d_dipole_z/ = 0.0917 [ 0.4403]
d_dipole_z/ = 0.1977 [ 0.9494]
d_dipole_z/ = 0.8387 [ 4.0285]
d_dipole_z/ = 0.0600 [ 0.2883]
d_dipole_z/ = 0.1887 [ 0.9065]
d_dipole_z/ = -0.1091 [ -0.5238]
d_dipole_z/ = -0.1203 [ -0.5777]
d_dipole_z/ = -0.1252 [ -0.6015]
d_dipole_z/ = 0.0037 [ 0.0177]
d_dipole_z/ = -0.2857 [ -1.3723]
d_dipole_z/ = 0.0922 [ 0.4429]
d_dipole_z/ = -0.1218 [ -0.5849]
d_dipole_z/ = 0.0081 [ 0.0387]
d_dipole_z/ = -0.0119 [ -0.0569]
d_dipole_z/ = 0.1425 [ 0.6842]
d_dipole_z/ = 0.0985 [ 0.4730]
d_dipole_z/ = 0.0124 [ 0.0596]
d_dipole_z/ = 0.0348 [ 0.1673]
d_dipole_z/ = 0.0000 [ -0.0001]
d_dipole_z/ = -0.0232 [ -0.1112]
d_dipole_z/ = -0.0246 [ -0.1181]
d_dipole_z/ = -0.0973 [ -0.4674]
d_dipole_z/ = 0.0296 [ 0.1423]
d_dipole_z/ = 0.0016 [ 0.0079]
d_dipole_z/ = -0.0110 [ -0.0530]
d_dipole_z/ = 0.0195 [ 0.0938]
d_dipole_z/ = 0.1447 [ 0.6948]
d_dipole_z/ = 0.5868 [ 2.8185]
d_dipole_z/ = 0.3160 [ 1.5178]
d_dipole_z/ = 0.4564 [ 2.1923]
d_dipole_z/ = 0.2090 [ 1.0040]
d_dipole_z/ = -0.4806 [ -2.3084]
d_dipole_z/ = 0.3151 [ 1.5134]
d_dipole_z/ = 0.3386 [ 1.6265]
d_dipole_z/ = 0.3708 [ 1.7810]
d_dipole_z/ = 0.2548 [ 1.2239]
d_dipole_z/ = -0.4246 [ -2.0397]
d_dipole_z/ = -0.2088 [ -1.0028]
d_dipole_z/ = -0.4953 [ -2.3788]
d_dipole_z/ = -0.0208 [ -0.1001]
d_dipole_z/ = -0.1538 [ -0.7386]
d_dipole_z/ = -0.3280 [ -1.5756]
d_dipole_z/ = -0.2146 [ -1.0308]
d_dipole_z/ = 0.2219 [ 1.0658]
d_dipole_z/ = -0.3611 [ -1.7345]
d_dipole_z/ = 0.0390 [ 0.1871]
d_dipole_z/ = 0.0850 [ 0.4083]
d_dipole_z/ = -0.2594 [ -1.2459]
d_dipole_z/ = -0.1064 [ -0.5108]
d_dipole_z/ = -0.2684 [ -1.2890]
d_dipole_z/ = -0.3262 [ -1.5670]
d_dipole_z/ = -0.1137 [ -0.5463]
d_dipole_z/ = 0.0110 [ 0.0529]
d_dipole_z/ = -0.3087 [ -1.4827]
d_dipole_z/ = -0.0527 [ -0.2532]
d_dipole_z/ = -0.1916 [ -0.9204]
d_dipole_z/ = -0.9413 [ -4.5213]
d_dipole_z/ = -0.0321 [ -0.1540]
d_dipole_z/ = 0.1032 [ 0.4959]
d_dipole_z/ = 0.3117 [ 1.4972]
d_dipole_z/ = 0.0831 [ 0.3992]
d_dipole_z/ = 0.0087 [ 0.0420]
d_dipole_z/ = -0.0681 [ -0.3271]
triangle hessian written to
/files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/df
t-pbe0-H6C7O7N3-2693.hess
derivative dipole written to
/files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/df
t-pbe0-H6C7O7N3-2693.fd_ddipole
Deleting state for dft with suffix hess
/files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.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
--------------------------------------------------------------------------
C 1 3.9760996D-01 2.5890321D+00 -8.8196520D-02 1.2000000D+01
C 2 -1.8736767D+00 1.3172210D+00 -3.5923260D-01 1.2000000D+01
C 3 -2.1495508D+00 -1.4911436D+00 -6.6671373D-01 1.2000000D+01
C 4 1.1737615D-01 -2.7703253D+00 3.6221389D-01 1.2000000D+01
C 5 2.3357985D+00 -1.5638677D+00 7.3779195D-01 1.2000000D+01
C 6 2.5496602D+00 1.0690822D+00 4.3372049D-01 1.2000000D+01
C 7 6.2605487D-01 5.3763021D+00 -5.5115737D-01 1.2000000D+01
H 8 2.4182354D+00 5.7819516D+00 -1.4678065D+00 1.0078250D+00
H 9 6.1449715D-01 6.4295394D+00 1.2202484D+00 1.0078250D+00
H 10 -9.3914620D-01 6.0548842D+00 -1.6889630D+00 1.0078250D+00
H 11 3.9637843D+00 -2.6170046D+00 1.3706340D+00 1.0078250D+00
N 12 -4.1975909D+00 2.6100516D+00 -6.3626057D-01 1.4003070D+01
N 13 -7.2776008D-02 -5.3968043D+00 9.5036951D-01 1.4003070D+01
N 14 4.9973732D+00 2.0844383D+00 8.8239794D-01 1.4003070D+01
O 15 -5.9825798D+00 1.4078299D+00 -1.5723235D+00 1.5994910D+01
O 16 -4.4502373D+00 4.8024805D+00 9.1929782D-02 1.5994910D+01
O 17 1.8287721D+00 -6.5500423D+00 1.6155202D+00 1.5994910D+01
O 18 -2.1634636D+00 -6.3854660D+00 7.8747438D-01 1.5994910D+01
O 19 5.2463209D+00 4.3578486D+00 1.3175244D+00 1.5994910D+01
O 20 6.8107365D+00 6.2354526D-01 8.6839120D-01 1.5994910D+01
O 21 -2.4374490D+00 -2.1801182D+00 -3.2702929D+00 1.5994910D+01
H 22 -4.0801521D+00 -1.5419408D+00 -3.7218095D+00 1.0078250D+00
H 23 -3.8285193D+00 -2.1289100D+00 3.5050337D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 5.27635D+01
2 3.02159D+00 5.15280D+01
3 5.92866D+00-3.51009D+00 1.69527D+01
4 -2.11018D+01-9.67221D+00-1.35988D+00 5.15654D+01
5 -9.25967D+00-1.55117D+01-1.01259D+00 6.99485D+00 4.99851D+01
6 -2.45674D+00-1.73804D+00-4.79613D+00 6.50545D+00 3.92186D+00 1.37329D+01
7 5.83327D-01-2.31662D+00 9.16661D-02-7.96780D+00-1.65362D+00-2.37100D-01 5.18716D+01
8 -2.55375D+00-7.97624D-01-2.89402D-01-1.05451D-01-1.57343D+01-2.03946D-01-2.75381D-01 4.21820D+01
9 4.44749D-01-4.90308D-02 8.92055D-02-1.12796D+00-9.43400D-02-5.00446D+00-2.41027D+00-4.35614D+00 3.54083D+01
10 -7.78400D-01 2.14005D-01-2.22350D-01 1.54165D+00 2.83918D-01 3.82026D-01-1.56365D+01 3.67981D+00-3.55955D+00 6.22975D+01
11 -2.15311D+00 6.40893D-01-6.12656D-01 3.07615D+00-1.08684D+00 5.72949D-01 4.50340D+00-1.03456D+01 2.78465D+00 7.57436D+00
12 2.38857D-01-1.07345D-02 2.45252D-02-1.34819D-01 2.10658D-01-1.59740D-01-3.21873D+00 2.51639D+00-6.77103D+00 1.38386D+01
13 1.77957D+00 2.05877D+00 1.57799D-01-1.23000D+00 4.73235D-01-5.71038D-02-2.50930D+00-2.97537D-01-7.00481D-01-3.11118D+01
14 4.03696D+00-2.98482D+00 1.47850D+00-2.02129D+00 9.28765D-02-1.57870D-01 2.99352D-01 2.37339D+00-6.81666D-01-8.98293D+00
15 -3.06869D-01 6.42237D-01 1.50045D-01 2.18143D-01-1.46849D-02-3.98896D-02-8.37318D-01-5.68780D-01 3.49510D-01-5.77265D+00
16 -1.56133D+01 7.31308D+00-2.66306D+00-6.49816D+00 5.05581D-01-9.77472D-01-3.30292D-02 8.85942D-01-7.08261D-02-2.28170D-01
17 4.62899D+00-1.42460D+01 1.35188D+00 2.11118D+00 1.70769D+00 2.50779D-01 5.56918D-01-1.07889D+00 3.83467D-01-4.20966D+00
18 -2.54979D+00 1.85909D+00-5.48326D+00-1.31644D+00 5.60699D-02 6.36267D-01 5.58348D-02 1.55892D-01-5.87804D-01 3.90058D-01
19 -7.50482D+00-6.66246D-01-1.19950D-01 4.31962D-01-2.43423D+00-1.11383D-01-3.10169D-01 8.64973D-02-3.68091D-02-3.14350D-02
20 -7.08322D-01-1.68575D+01 1.41032D+00-1.60356D+00-1.48945D+00 3.18181D-01-5.99003D-02 7.20806D-02 1.21968D-01-8.29956D-02
21 2.50431D-01 2.71386D+00-6.31919D+00-4.58358D-01-1.31038D-01 5.15630D-01-1.88235D-01-1.49446D-01 5.41397D-01 9.88528D-03
22 -7.61334D-01-9.96075D-01-1.31295D-01 3.25131D-01-3.43191D-02 2.37422D-01 4.73205D-03-3.20474D-02 2.90226D-01-1.24053D-01
23 -9.24331D+00-2.38641D+00 4.40954D+00 8.18324D-01-1.25945D+00 1.83629D-01-2.68250D-01 1.51737D-01-2.08420D-01 7.31105D-03
24 1.27314D+00-1.16621D+00-9.17168D-01 6.58901D-02 2.61440D-01 4.08632D-02 1.81628D-02-1.59740D-01 3.10220D-02-4.71751D-02
25 -7.03470D-01-7.36928D-01-7.63976D-01-4.76120D-01-1.04437D-01 2.57442D-01-6.66503D-02-4.62393D-02 1.33009D-01 4.45509D-03
26 -2.00379D-01-4.97987D+00-7.89897D+00 3.16630D-02-4.48684D-01 2.47932D-01-1.97348D-01-7.61364D-02 5.95960D-01 5.36286D-02
27 -5.85368D-01 4.64409D-01 2.11543D+00 2.90450D-01-1.42120D-01-2.54498D-02 6.80122D-02 2.11817D-02 3.76638D-02-4.28061D-03
28 1.38433D+00 2.93716D-01 1.23435D+00-9.84348D-01 3.58844D-01 4.22418D-01 1.34536D-02 2.24581D-02-2.02040D-01 1.02140D-01
29 7.84722D+00-3.46825D+00 5.33151D+00 4.14797D-02 3.24224D-01-1.49218D-01 6.83944D-02 1.28262D-02-1.13784D-01 7.79934D-02
30 -9.34511D-01-8.10820D-01-1.06850D+00 4.26996D-01-1.85163D-02 1.60018D-01 5.25461D-03-5.96065D-03 1.05860D-02-1.20711D-02
31 -5.89864D-01-8.87246D-02-6.05487D-01-3.46253D-01-1.46043D-01-1.49135D-02-3.58271D-01-9.87346D-01-8.78027D-02-4.43896D+00
32 -2.60228D-01-1.47003D+00 3.82352D-01-8.52616D-02-2.20879D-02-2.04145D-02-8.41219D-01-5.41066D-01 3.81078D-01-3.78680D+00
33 -3.44733D-01 5.16430D-01 7.79059D-01 2.78171D-01-2.34616D-01 1.67399D-02-1.15962D+00 1.75200D-01 2.02811D+00-1.54572D+00
34 -6.39378D+00 2.66230D-01-1.33176D+00-9.66031D+00 3.19388D+00-2.03421D-01 4.63942D-01 1.30608D+00 1.43871D+00-1.05441D+00
35 1.39300D+00 2.00567D+00 3.42434D-01 4.52623D-01-1.06190D+01 5.46601D-02 2.93260D+00-1.79723D+00 3.53044D-01 3.51970D-02
36 -1.25651D+00-2.77692D-02-9.25557D-01 1.25565D-01 7.38902D-01-6.13951D+00 4.07789D-01 1.28245D-01 3.72851D-01-2.24396D-01
37 3.32794D-01-4.17613D-03 9.46014D-02-6.26036D-01-2.10704D-01-9.12258D-02 1.04070D+00 2.42910D+00-9.02308D-02-8.04210D+00
38 1.92965D+00-4.03169D-01 5.25076D-01-1.16874D+00-2.03221D-01 1.78455D-01 9.75214D-01-1.37599D+00 4.68755D-01 2.29401D+00
39 -2.46603D-01 6.85411D-02-1.38330D-01 1.11382D-01 2.63093D-01 1.93045D-01 1.21698D-01 7.47271D-01-2.85038D-01-1.02818D+00
40 -4.17131D+00 5.73770D-02-4.41025D-01 1.55300D+00 4.89241D-01 7.88725D-02-2.34264D-01-2.52881D-01-5.39838D-02 1.27322D+00
41 -6.83195D-02 2.08848D+00-1.78544D-01 1.39627D+00-2.86915D-01 1.59133D-01-6.27962D-02-1.41286D-01 5.93021D-02 5.87639D-01
42 -7.42720D-01 4.68918D-02-8.92682D-01 2.71804D-02 9.87226D-02 3.69992D-01 5.00178D-03 2.88662D-02-2.15497D-01 1.21759D-01
43 1.11417D+00 6.49378D-01 4.04862D-02-5.88094D+00-1.34599D+00-2.33214D+00-4.13662D-01-3.65856D-01-4.27099D-01 4.28083D-01
44 6.52639D-01-8.79668D-02 1.65238D-01-1.30316D+00 1.41647D+00-3.67421D-01 8.95524D-02-3.19591D-01-2.41837D-01 3.63757D-01
45 2.38968D-01 2.62815D-01 4.68762D-01-2.64078D+00-2.88049D-01 7.43319D-01-2.68269D-01-1.24803D-01-6.77389D-01 1.25161D-01
46 4.54813D-01-4.94665D-03 1.58814D-01 3.75481D-03 3.00336D+00 6.01951D-01-5.64979D-01-8.18297D-02-3.75774D-01 2.09101D-01
47 -1.89764D+00-7.07234D-01-3.94453D-01 4.07653D+00-3.35495D+00-6.84935D-01 1.05837D-01 4.54853D-02 1.32565D-01-2.74275D-01
48 -1.41727D-01 5.10775D-02-2.85573D-04 4.89538D-01-8.26013D-01 1.24314D+00-1.18630D-01-8.98702D-02 3.36574D-01-2.64103D-02
49 1.67958D-01-1.39218D-01 8.55900D-02-1.06647D-01-1.49289D-02-3.37897D-02-3.48106D-02-3.44493D-02-3.24174D-02 2.03150D-01
50 -2.70886D-01 7.11745D-02-1.04505D-01 3.02178D-01 8.40414D-02 8.92157D-02-4.05755D-01-4.58332D-01-1.14901D-01 2.68732D+00
51 9.10089D-02-7.67911D-02 4.30266D-02-1.34492D-01-7.10864D-02-9.66006D-02-7.73021D-02 2.87964D-01 3.54755D-01-8.11618D-01
52 -8.41704D-01 2.16613D-01-2.32814D-01 6.07294D-01 1.06595D-01-9.74131D-02-5.24131D-01 1.61627D-02-4.89444D-02-2.24867D+00
53 -4.98430D-01 3.31379D-02-1.36562D-01 2.72506D-01 7.66626D-02 5.24625D-02-1.66504D-01-3.42315D-01-1.71245D-01-4.41460D+00
54 -1.00644D-01-1.93740D-03 1.10423D-02 5.91770D-02-4.54327D-04-3.44540D-02 1.19421D-02-5.76641D-02-1.34236D-01 3.34181D-01
55 3.65713D-01 6.95802D-02 2.14997D-03-2.44243D-01-2.69899D-02-3.72237D-02 8.22364D-02-7.91529D-03 2.14471D-02-1.31790D-01
56 1.12265D+00-6.61617D-01 2.39362D-01-8.29234D-01-2.90817D-02-7.61391D-02 1.08508D-01-2.07796D-03 6.83786D-03-3.40867D-01
57 1.12811D-01 2.65420D-03 3.00295D-03-8.60423D-02-2.75214D-02-6.22686D-02 1.35137D-02 2.02322D-02 9.67587D-02 2.49020D-02
58 4.26339D-01-6.48928D-01 1.50287D-01-7.59669D-01 1.15706D-01-6.28411D-02 8.13117D-02 1.13878D-01-4.51524D-03-4.52635D-01
59 -2.09315D-01-8.62414D-02 3.20576D-02 4.47420D-02 8.28961D-02-2.80527D-02-5.57594D-03-9.62919D-02-1.90146D-02 2.61391D-01
60 3.96599D-02-9.91680D-02 4.98137D-01-5.91921D-02 4.09222D-02-9.64201D-02 2.62991D-02 1.77103D-02 4.14637D-02-2.20929D-02
61 -3.20650D-01 4.02906D-02-1.59668D-01 6.53594D-01-4.35046D-01-5.68289D-01-6.07098D+00 2.67707D-01-1.61582D+00-7.05631D-01
62 1.08014D+00-1.49143D-02-4.51093D-03-9.00434D-01-1.40633D+00-2.78957D+00 1.19721D+00-4.97051D+00-1.74379D+00 3.27496D-01
63 5.92225D-01-5.14761D-02-3.02769D-03-3.32715D-01-2.16211D+00-1.21621D+00 1.95382D+00-2.30259D+00-1.27542D+01-1.43532D+00
64 4.83581D-03 2.27956D-01 9.70137D-02-5.75311D-01 9.18539D-02 1.56445D-01-1.64457D+00 5.11949D-01-7.88308D-01-1.98796D-01
65 -8.50877D-01-1.32510D-01-2.12229D-01 6.19480D-01-9.94299D-03-1.80784D-01-2.40811D+00 1.03369D+00-1.07059D+00-4.37958D-01
66 -7.47282D-01 8.43706D-02-2.26793D-01 6.23643D-01-3.09096D-01 1.85837D-01-1.19216D+01 3.99262D+00-4.98921D+00-5.72196D-01
67 -3.99302D-01-3.05104D-01 1.95151D-01-5.61830D-01-9.38114D-01-3.72958D-01-6.38157D+01-1.83595D+01 3.04131D+01-6.84842D+00
68 2.83193D-01-1.43903D+00 4.05647D-01-6.89169D+00-4.19098D+00 3.24794D+00-1.87208D+01-2.08555D+01 1.22072D+01 3.56720D+00
69 3.08768D-01 1.63106D-01 2.43140D-01-3.78913D-01-9.43750D-01 1.32016D+00 2.81904D+01 1.13142D+01-2.82127D+01-3.57689D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 4.47983D+01
12 -5.64554D+00 1.77464D+01
13 -1.01441D+01-5.82663D+00 6.36201D+01
14 -1.20862D+01-1.38880D+00 3.72094D+00 5.71518D+01
15 -1.23804D+00-5.79364D+00 1.32448D+01-6.19119D+00 1.64085D+01
16 -2.72721D+00 3.03577D-01-8.35564D+00-1.43576D+00-2.55797D-01 4.76964D+01
17 -5.07360D+00 2.38414D-01 1.91522D+00-2.39149D+01 3.27307D+00-2.38549D+00 5.57742D+01
18 5.13047D-02 7.48443D-01-1.02925D+00 2.24779D+00-5.25509D+00 7.35959D+00-4.59580D+00 1.18184D+01
19 -1.14175D-02-2.01404D-03-4.58710D-01 8.55722D-02-1.26118D-01 9.38651D-01 2.03456D+00 1.32094D-01 5.04015D+01
20 -1.51158D-01 7.29956D-03 4.00283D-02-5.99827D-02 7.20794D-02 8.87646D-01-1.64001D+00 6.35376D-01-1.14525D+00 4.02895D+01
21 1.26198D-02-2.17136D-02-1.99877D-01 2.64969D-02 3.43168D-01-2.06755D-02 6.17199D-01 3.66077D-01 1.17517D+00 4.76527D-01
22 -3.83922D-02-1.63104D-02-8.39268D-03-1.03276D-01 5.57589D-02-4.54421D-01-2.73972D-01-6.17945D-01-7.37177D+01-1.26269D+01
23 -3.69356D-02-1.25822D-02-1.44938D-01-2.09525D-01-1.65853D-01 3.47364D-01 4.13858D-01-6.57192D-02-1.25024D+01-1.59538D+01
24 -7.07954D-03 3.21188D-02 1.05931D-01 2.72663D-01 5.80697D-02-4.52906D-01-8.90678D-02 6.01722D-02 3.07546D+01 7.94696D+00
25 3.11357D-02 2.19659D-03-4.25338D-02-7.40527D-02-4.21366D-02-3.75261D-01 1.46123D-01-3.54421D-01-1.08034D+01 4.76548D-01
26 4.67289D-02-3.73264D-02-2.18740D-01-3.96922D-01 3.12279D-01-1.95355D-01-5.55105D-02 2.53049D-01 4.47611D-01-3.20250D+01
27 8.10447D-02-3.16531D-02-1.78832D-01-3.94352D-01-1.13121D-01-2.20062D-01-3.98532D-02-8.20744D-02 4.32857D-01-3.36054D+01
28 2.01224D-02-3.10892D-02 2.77251D-02 1.38040D-01-1.09266D-01 1.26218D-01-2.45496D-01-4.13989D-01-6.01281D+01 1.94739D+01
29 -4.32209D-02 2.23651D-02 3.99689D-01-2.76014D-01-2.10598D-02-1.02836D+00-1.12592D+00 1.32069D-01 1.88536D+01-2.15827D+01
30 8.48904D-02 1.04107D-03 3.38538D-02 5.27685D-02 5.97774D-02 1.36984D-01 2.00854D-01 2.30247D-01-3.37709D+01 1.51984D+01
31 3.89977D+00-2.62441D+00-6.93967D+01 3.42133D+01-2.21245D+01 1.77189D+00-4.50779D-01 1.39182D-01 2.45069D-02 4.92838D-02
32 3.42602D+00-1.47658D+00 3.51853D+01-3.72945D+01 1.40752D+01 6.19027D+00-2.74806D+00 2.39763D+00 3.51303D-01-1.22505D-01
33 6.78104D-01 1.57989D+00-2.18708D+01 1.44774D+01-2.09676D+01-1.28568D+00-6.61400D-01 1.30296D+00-9.00240D-02-4.01580D-02
34 -8.16435D-01 2.27466D-01 1.00989D+00 1.67761D+00-1.64442D-01 2.08745D+00-2.07219D+00 4.42716D-01-1.23266D-01 4.82909D-01
35 -1.06204D-01-1.55594D-01-4.51869D-01-7.23710D-01 1.14180D-01-1.68165D+00 5.80574D-01-4.06716D-01 2.84940D-01-3.04391D-01
36 -1.82650D-01 2.36675D-01 8.36491D-02 2.70701D-01-1.28877D-01 3.06096D-01-2.77080D-01 6.96432D-01 6.28551D-02 1.57414D-02
37 6.88715D-02-6.53171D-01 2.77108D-01-2.50753D+00 7.34645D-01-6.77605D-01 6.29082D-02-3.50536D-01-1.92045D-02-1.73063D-02
38 -1.06992D+01 1.83285D+00-3.77305D+00-5.44103D+00 2.23524D-02 9.10547D-02 3.34528D+00-9.33369D-02 1.73339D-03 1.26038D-02
39 1.38615D+00-6.86348D+00 9.14351D-01 3.20090D-01-2.42241D-01-4.40309D-01-4.91213D-01 7.14399D-01 6.61198D-03-1.41185D-02
40 1.77189D+00-3.26008D-01-1.75937D+00-3.74088D+00-4.90774D-02-1.11989D+01-1.08667D+00-1.12138D+00-1.23510D-01-2.72641D-01
41 -2.48251D-01 2.20100D-01-3.35767D+00-1.69888D+00-7.88108D-01-7.56891D-01-9.66360D+00 3.11300D-01-2.76723D-01-1.28184D-01
42 3.97744D-01 2.63228D-01 2.33799D-01-8.10121D-01-4.16603D-01-1.51746D+00 2.55688D-01-6.06136D+00-1.11834D-02-5.64468D-02
43 3.75526D-01-4.33264D-02-4.37381D-01-7.32234D-01 3.73866D-02-9.22446D-01 5.71369D-01-1.07849D-01 4.78331D-02-1.49141D-01
44 2.45994D-01-1.56045D-01-2.34383D-01-5.01589D-01 5.30812D-02-3.56098D-01 4.45009D-01-7.84490D-02-4.15180D-02-1.49607D-01
45 1.08949D-01 3.33127D-02-1.31509D-01-2.64677D-01 3.54377D-02-2.48414D-01 2.13870D-01-1.66058D-01 2.93442D-02-9.80804D-02
46 1.89735D-01 1.71259D-02-9.62837D-02-1.89577D-01 1.88929D-02-1.85773D-01 2.18475D-01 1.78360D-02-7.64438D-01-4.28127D-02
47 -2.33545D-01 6.01506D-02 2.51120D-01 4.00084D-01-8.43298D-02 1.12251D+00-4.38084D-01 2.77735D-01-3.46218D-01 1.19435D-01
48 -2.57058D-02-2.89913D-02-4.82191D-03 1.93700D-02-1.14480D-02 1.73009D-01-8.18959D-02-4.27098D-02 1.49745D-01 6.37409D-02
49 3.11040D+00-8.86385D-01-9.67165D-01-1.23111D+00-5.09931D-02 3.80831D-01 7.89692D-01 1.22119D-02 2.69505D-02-1.36147D-03
50 -3.49182D+00 1.66445D+00 7.35360D-01 3.86238D-01 1.59220D-01-3.33350D-02-6.66341D-01 5.15350D-02-1.01149D-02 1.97676D-02
51 1.85154D+00 7.68253D-01-4.50036D-01-3.53892D-01 5.64440D-02 1.17793D-01 3.36474D-01-8.30131D-02 4.80639D-03-3.35308D-03
52 -3.83648D+00 6.70160D-02 7.77252D-01 5.08996D-01 2.94961D-02 1.00778D-01-8.52418D-01 1.15959D-01 1.65266D-02-3.32928D-03
53 -2.97982D+00 1.66365D-01 6.84415D-01 1.73024D-01 2.62618D-01-1.90450D-01-7.19407D-01-1.27050D-02-3.75206D-04-8.87615D-03
54 1.46231D-01 1.53486D+00-1.02459D-01 2.26817D-01 2.91493D-01 1.11087D-01-8.84226D-02-8.71857D-02 1.21868D-04 2.15928D-03
55 -3.72222D-01 1.06251D-01-2.60293D-01 2.71754D-01-2.72489D-01-2.04096D-01-3.37587D+00-6.17536D-01-5.95204D-01 1.87278D-01
56 -4.31668D-01 1.26565D-01 3.91834D-03 5.56279D-01-6.94375D-02-3.29752D+00-3.43629D+00-1.18245D+00 3.97147D-01 2.96768D-02
57 -5.11655D-02-2.32172D-02-2.75027D-01 7.32474D-02 3.39197D-01-4.93243D-01-1.13097D+00 1.10670D+00-2.99156D-01 1.00667D-01
58 -5.14651D-01 1.78643D-02 9.02428D-02 8.63316D-01 1.27634D-01-5.75899D+00 1.68023D+00-6.98990D-01 2.94965D-02 9.58560D-02
59 5.74441D-01-1.45099D-01-7.43236D-01-1.04798D+00 1.05626D-01 1.64634D+00 1.55486D+00 1.96645D-01 4.54073D-02-8.81241D-02
60 -1.10783D-01-1.10118D-02 1.29786D-02 2.32746D-01 6.64709D-02-6.54466D-01 2.20012D-01 1.33397D+00-1.69512D-02-3.18444D-02
61 -3.20082D-01-2.73586D+00 1.42563D-01 3.83619D-01-1.06932D-01 2.04843D-01-2.43584D-01-1.40933D-02-1.24629D-02 2.14138D-02
62 9.24581D-01 8.67933D-01-2.80710D-01-5.76002D-01 7.73341D-02-3.98623D-01 4.84846D-01-1.09258D-01-8.07255D-02 2.36171D-02
63 3.53535D-01-1.76750D+00 3.11845D-01 4.38707D-01-6.09498D-02-2.69999D-01-1.79907D-01-7.52308D-02-8.31549D-02-1.73101D-03
64 -2.36863D-02-5.48355D-01 1.20440D-01-9.82963D-02-2.80562D-02-1.69394D-01 7.78839D-02 1.01900D-01 8.94044D-02 1.04830D-02
65 -2.31417D-01-2.24551D-01 3.81204D-01 5.43123D-01-1.95792D-02 4.02610D-01-6.00647D-01 1.58347D-01-2.44296D-02 3.20237D-02
66 -7.68446D-01-2.24262D+00 7.21559D-02 4.70088D-01-1.93260D-01 4.02590D-01-4.82474D-01 5.29774D-02 5.07003D-02 6.27941D-02
67 -2.01886D+00 2.22351D+00-1.11096D+00 9.31735D-01-8.00754D-02-1.83317D-01-1.04782D-01 2.95540D-02-5.81631D-02 4.34373D-02
68 1.70426D+00-2.14921D+00 5.29609D-01-5.64834D-01 2.75879D-01 6.43767D-02-1.35677D-01-6.13808D-03-2.60563D-01-4.87701D-02
69 -7.67531D-01 2.04735D+00 3.23811D-02 7.53136D-01 2.60335D-02-2.41380D-01-1.83975D-01 8.73908D-02 2.60367D-02-5.12043D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 4.54293D+01
22 3.20309D+01 2.78572D+02
23 7.23465D+00 4.78872D+01 6.44708D+01
24 -2.84920D+01-1.16596D+02-2.66624D+01 1.03072D+02
25 2.43984D-01-1.36671D+00 1.48089D+01 2.35605D+01 4.07258D+01
26 -3.45787D+01-2.06271D-01 3.01187D+00 5.42045D+00-4.03992D-01 1.23742D+02
27 -7.05939D+01-2.29266D-01-6.96422D+00-1.30167D+01-1.56737D+00 1.28026D+02 2.63764D+02
28 -3.50900D+01-1.47975D+01 7.55383D+00-1.42627D+01-8.80592D-01 1.76672D-01 1.33358D+00 2.28168D+02
29 1.43764D+01-4.34359D+00 8.53369D-01-5.16872D+00-1.28065D+01 5.15194D+00-8.41252D+00-7.07807D+01 8.55337D+01
30 -3.81904D+01 1.04058D+01-6.37385D+00 9.28096D+00-2.07244D+01 9.69393D+00-1.43063D+01 1.29424D+02-5.42784D+01 1.37312D+02
31 7.39390D-02 7.52002D-01 1.42587D-01-3.13927D-01 9.65518D-03 2.76619D-01 5.19822D-01-2.28704D-01-3.18447D-02-8.29351D-02
32 2.70589D-02-4.41888D-02 9.08101D-02 7.75730D-02 3.51042D-02-9.79720D-02 1.86743D-02-5.03120D-02-3.53125D-01 1.12997D-02
33 -2.78834D-02 1.70187D-01 7.87136D-02-1.35931D-01 3.20091D-02 8.99835D-02 2.54933D-01 5.98300D-02 7.18562D-02-9.75890D-02
34 4.02788D-01-3.25587D-01 1.72970D-01-2.01434D-01 4.48250D-01 2.99977D-01-3.62158D-02 4.73052D-01-1.59712D-01-4.59311D-01
35 -4.03125D-01 8.09717D-01-2.91489D-01 3.10287D-01-8.39389D-01-3.83411D-01 2.88344D-02-2.03199D+00-1.12973D+00 1.32852D+00
36 -5.89260D-01 2.56200D-01 8.60324D-03 8.63816D-02-1.67936D-01-5.82772D-01-3.76387D-02 5.98541D-01 3.14454D-02 7.04561D-01
37 -1.35730D-02-2.79925D-02-1.80648D-02 3.91069D-02-9.15831D-03-1.12826D-02-3.33896D-02 1.95838D-02 2.17592D-02-8.65988D-03
38 -4.98721D-02 1.63602D-01 4.21078D-02 4.14164D-03-1.15817D-02 8.81610D-03 5.51107D-02-9.14841D-02 5.71018D-02-9.36475D-02
39 -4.76286D-02-1.68810D-01-2.63772D-02 4.31382D-02-1.19533D-02-1.30021D-01-1.21062D-01 9.82414D-02-4.97930D-02 6.96041D-02
40 -2.22507D-02 5.06695D-01-1.43586D-01 4.99639D-01 4.59860D-01-1.09107D-01-5.07853D-02-1.99815D-01-2.39763D-01-2.97997D-02
41 -2.76657D-01 1.09371D+00-1.07274D+00 1.62170D+00 8.27218D-01-6.05333D-01 3.11153D-03-6.51619D-01-2.17302D-01-3.75910D-02
42 -3.20568D-01 5.87144D-03 3.46806D-01 2.41393D-01 2.20247D-01-2.80699D-01 2.23089D-01-2.22591D-01-4.53864D-02-3.58540D-02
43 -1.24364D-01-2.92307D-02 1.21874D-02 6.00751D-02-1.27019D-01-6.75152D-02 5.76287D-02-1.52971D-01-3.64773D-02-2.68619D-02
44 -2.88802D-02-9.50924D-02 1.56077D-01-2.73961D-02 6.65723D-02 1.39621D-01 1.73830D-01 9.08535D-02 9.41276D-02-2.48581D-01
45 1.27472D-01-1.21785D-01 6.74474D-02-1.02626D-01 1.62541D-02 5.91042D-02-3.11236D-03-2.59198D-01 5.09319D-02-2.73960D-01
46 3.26385D-01-3.59527D-01 2.06204D-01-2.17378D-01 3.04147D-01-1.46824D-01 8.18596D-02-1.29886D+00-2.00298D-01 2.87766D-01
47 3.32606D-01-5.71298D-01 3.85667D-01-2.74433D-01 4.61628D-01 2.07970D-01 1.10170D-01 3.59595D-01 5.44463D-01-8.62957D-01
48 -5.64486D-02 1.45847D-01-2.05751D-02 2.57133D-01 4.02392D-02 3.25454D-01 1.71255D-01 4.11033D-01 5.30866D-02-1.95382D-01
49 -4.25507D-03 7.89744D-02 3.30799D-02-2.05359D-02-5.46108D-03 4.26144D-02 5.07733D-02-3.49657D-02-2.26103D-03-2.13069D-02
50 2.15957D-02-8.47197D-02-4.23702D-02 8.81763D-03 1.44434D-02-7.20991D-02-4.82877D-02 2.71753D-02-3.59963D-02 3.48256D-02
51 -6.34221D-03 5.94057D-02 2.58199D-02-1.58028D-02 6.28640D-06 4.72367D-02 3.15113D-02-2.05529D-02 1.86529D-02-1.27256D-02
52 3.82381D-02 1.40383D-01 5.88135D-02-1.00941D-01-1.53466D-03 1.21890D-01 1.62076D-01-6.51009D-02 1.81274D-02-4.93306D-02
53 -2.96887D-03-4.01871D-02 6.72279D-03-2.07611D-02 8.25954D-03-1.55447D-02 4.92536D-03 1.90791D-02-5.24985D-03 2.81905D-02
54 7.11925D-03 3.65509D-02 8.34091D-03-1.33901D-02 4.00719D-04 3.51355D-02 2.57720D-02-2.48299D-02 1.18300D-02-1.93181D-02
55 -3.55432D-01-9.78474D-01 2.66163D-01-5.45582D-01 3.72779D-02-4.43826D-02-2.09189D-01-3.41772D-01-1.32468D-01-8.91167D-02
56 3.19017D-01-1.23072D-02 4.62090D-01-8.23416D-01-4.85912D-01 3.14105D-01 2.01463D-01 5.45239D-01 3.52609D-01 1.06784D-03
57 -3.18980D-01-7.80299D-01 2.06333D-02-2.29026D-01 4.59978D-02 2.88396D-01 1.06576D-01-3.33912D-01-3.72134D-02 3.12395D-01
58 -2.06939D-02-2.15344D-01 8.56654D-02 3.09337D-02-5.36674D-02 1.14516D-02-1.61356D-02-1.20533D-01 2.44478D-02 9.88871D-03
59 5.08007D-02 4.54007D-02 7.26328D-02-3.36638D-01-1.31450D-01 1.40897D-01 1.39204D-01 1.72892D-01 1.17861D-01 1.87620D-02
60 1.21505D-01 9.42559D-02-2.34731D-02-1.24801D-01-5.07064D-02-3.33800D-02-1.57482D-01 1.49497D-01 3.32719D-03-5.33895D-02
61 6.07555D-02 1.35354D-01-1.37354D-03-5.21611D-02 5.52732D-03 1.23764D-01 1.67451D-01-1.55745D-01 5.47304D-02-7.37195D-02
62 1.20997D-01 8.46159D-02-1.34369D-01 8.42207D-02 2.56908D-02 7.81216D-02 2.77712D-02 4.71564D-03-5.02768D-02 3.37867D-02
63 8.59552D-02-7.91116D-02-1.51402D-01 4.96774D-02 9.45344D-03 9.65272D-03-1.92426D-02 3.19345D-02-5.27070D-02-3.04293D-02
64 -9.81062D-02-2.05741D-01 4.91435D-02 5.67017D-02-1.12144D-02-1.68261D-01-2.25600D-01 3.35047D-01-1.78593D-01 1.32028D-01
65 3.75547D-02 2.47670D-01 8.45045D-02-1.81412D-01 7.40804D-03 2.12298D-01 3.63252D-01-3.88065D-01 1.76409D-01-2.48178D-01
66 5.78214D-02 2.13642D-01 7.73357D-02-1.12915D-01-6.69257D-03 2.40386D-01 3.25083D-01-3.31510D-01 1.33113D-01-1.07818D-01
67 1.65851D-02 4.19264D-01 1.00589D-01-2.41699D-01-2.86467D-02 2.66925D-01 3.96207D-01-9.49653D-02 1.10415D-01-5.16436D-02
68 -2.11998D-01-1.10631D-01-2.05466D-01-7.86267D-03-7.16542D-02-2.90111D-01 8.16593D-02 7.78197D-02 9.04150D-02-3.26824D-02
69 -8.75620D-02-1.78511D-01 2.92415D-02 4.29126D-03-3.46241D-02-1.40683D-01-4.36143D-02 1.10502D-01-2.36278D-02-3.91216D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 2.53826D+02
32 -1.29828D+02 1.35233D+02
33 8.53626D+01-5.29589D+01 6.06889D+01
34 6.54889D-02 7.21464D-02-3.18950D-01 4.69941D+01
35 -8.75323D-02-7.60807D-02 9.43420D-02 1.25280D+00 5.68883D+01
36 1.23733D-01-5.61293D-02-8.46416D-02 8.30717D+00 1.34378D+01 2.50494D+01
37 -9.89546D-01-1.26330D-01 3.07297D-01 2.75542D-01 2.75143D-01 1.65398D-01 6.36874D+01
38 8.16177D-01 4.43541D-01 4.75925D-02 1.07903D+00-6.34403D-01 1.95003D-01 9.41698D-01 4.66750D+01
39 -3.65662D-02-3.69315D-01-1.84594D+00 1.09680D-01 3.22581D-01-1.00698D-01 9.29996D+00-6.95259D+00 2.17360D+01
40 1.27007D-01 1.76668D+00 4.39239D-01-1.20318D+00 6.88532D-01-3.21627D-01 1.37278D-01-1.66269D+00 3.24790D-01 4.93936D+01
41 4.28355D-02-4.81350D-01 1.06911D-02-6.99068D-01 8.70094D-01-2.48218D-02-3.21682D-01-2.39530D-01-1.93444D-04-5.33858D+00
42 4.46619D-01-6.64905D-02-5.38936D-01-2.25786D-01 1.67553D-01 4.06292D-01-2.70583D-01-3.91682D-01 3.95686D-01 3.35265D+00
43 -7.90965D-02 1.69997D-02 6.78925D-02-2.19711D+01-8.30624D+00-7.42843D+00-2.24597D-01-5.12316D-01 2.66009D-02 3.98903D-01
44 6.80883D-03-3.36677D-03 1.69738D-01-6.42240D+00-1.36555D+01-4.56718D+00-1.93704D-01-1.12806D-01-7.01866D-02-1.82156D-02
45 4.34954D-02-4.84576D-02 2.96862D-02-6.91397D+00-4.69550D+00-9.24314D+00 3.47874D-02-1.78869D-01 2.56153D-02 1.13777D-01
46 -3.86368D-02 7.69179D-03 2.26760D-03-9.17772D+00 4.93149D+00 3.62329D-01 9.77798D-02-2.20092D-01 6.21605D-02 3.00635D-01
47 1.21189D-01 2.21093D-02-8.07517D-02 2.82691D+00-2.97219D+01-7.89817D+00-5.90820D-02 3.59894D-01-8.42857D-02-6.79178D-01
48 -5.06909D-02 6.12987D-02-2.61433D-02 7.46828D-02-7.93656D+00-8.38570D+00-1.27692D-01 8.49108D-03 4.55929D-02-5.21490D-02
49 1.01456D+00-8.99817D-02 4.33994D-01 4.38550D-03-2.75079D-01-6.83204D-02-2.47745D+01 9.38946D+00-6.21266D+00-5.75026D-01
50 1.42318D-01-1.02437D+00 1.29071D-01-2.36472D-01 2.33493D-01 2.29707D-02 1.11465D+01-1.58097D+01 4.77577D+00 5.01948D-01
51 3.19468D-01 1.08819D-01 1.54114D-01-5.03180D-03-1.80207D-01 4.70669D-03-7.09693D+00 4.21412D+00-8.31160D+00-2.62313D-01
52 5.26572D-01 1.68302D-01 4.42649D-03-5.77424D-01-5.74774D-02-2.17020D-01-2.88942D+01-9.92242D+00-2.04465D+00 2.91738D-01
53 -1.16001D-02 1.14479D-01-2.07210D-02-3.81518D-01 8.64603D-02-8.07234D-02-1.09705D+01-1.44395D+01 5.04163D-02 3.52446D-01
54 -2.27465D-02 4.41807D-02 1.72756D-01-4.57840D-02-1.00573D-01-3.33545D-02-1.86785D+00 4.06631D-01-6.15330D+00-1.82088D-02
55 5.68342D-02-1.64747D-01-4.79953D-02 1.18704D-01-6.58733D-02 3.40440D-02-5.51717D-02 2.72470D-01-2.96346D-02-9.31138D+00
56 1.44747D-01 1.94460D-01-3.02909D-01 5.23563D-01-6.20907D-01 1.19558D-02 4.86147D-02 5.03253D-01-9.44629D-02-2.78374D+00
57 -6.83843D-02 9.03713D-02 5.19464D-03 1.45616D-01 1.32817D-02 9.22755D-03-1.36312D-01 4.69556D-02-1.63669D-01-1.20494D+00
58 -1.24375D+00-7.40092D-01 1.63803D-02 4.81195D-01-2.96283D-01 7.93378D-02-1.76598D-01 5.93610D-01-1.56972D-01-2.37872D+01
59 -9.60837D-01 8.48842D-01-5.22406D-02 1.10330D-02 1.55174D-02-2.64671D-02-3.11944D-02-3.40325D-01 7.78034D-02 1.02475D+01
60 -7.10375D-02-1.56644D-01-2.84662D-02 6.19822D-02-1.52780D-01-1.53312D-01 1.43960D-01 1.44424D-01-2.66036D-02-7.56114D-01
61 1.22728D-01-1.38823D-01 5.45981D-01-1.35881D+00-7.08055D-01-5.04550D-01-4.48368D-01-4.06251D-01-4.00537D-02 3.01258D-02
62 1.14852D-02-2.92424D-02-9.99258D-02 2.88397D-01 3.98602D-01 1.42105D-01-5.77212D-01-4.42777D-01 7.29597D-02 3.02373D-01
63 -8.72860D-02-3.20997D-02 1.38453D-01-8.26431D-01 1.36904D-01-1.75485D-01 9.73055D-02-4.64748D-01 9.80016D-02 4.79920D-01
64 -1.07602D-01 1.29872D-01-7.79922D-02 3.40586D+00 1.44610D+00 8.68908D-01-2.78255D-01-1.10601D-01-1.85170D-01 1.04185D-02
65 2.60135D-01-8.99928D-02-9.01066D-02-3.16395D+00-2.65533D+00-1.82138D+00 2.98114D-01 3.15900D-01-1.04583D-01-2.83277D-01
66 1.14655D-01-1.27968D-01 5.40235D-01-2.25109D+00-1.93430D+00-1.22259D+00-1.05674D+00-3.08833D-01-2.22596D-01-1.22637D-01
67 -2.60811D-02-9.55374D-01-5.37905D-01 8.55432D-02-5.70869D-01-7.86379D-01-2.38923D+00-7.40877D-01-5.12995D-01-2.70822D-01
68 3.67652D-01 5.79992D-01 8.02969D-01-2.03979D+00-3.93354D-01-3.61729D-01 3.49828D-01 4.33834D-01-2.20946D-01-1.94220D-01
69 -2.86658D-01-3.05800D-01-7.68626D-01-2.11984D-01 6.68839D-01 1.62753D-01 2.96359D-01-4.81236D-01 6.97733D-02 5.02420D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 6.11733D+01
42 5.51747D+00 1.96178D+01
43 2.32039D-01 9.49591D-02 2.46091D+01
44 -1.16183D-01-2.20656D-02 1.02585D+01 1.58029D+01
45 4.10405D-02-1.03133D-01 1.00505D+01 7.69086D+00 7.89279D+00
46 -1.61992D-01 2.12010D-02 1.31473D+00-4.29521D+00-1.46339D+00 8.38319D+00
47 -6.66547D-01-1.17324D-01-2.20900D+00-4.13240D+00-3.00798D+00-2.99150D+00 3.53482D+01
48 -4.69983D-02-5.89119D-02-9.43566D-01-3.31586D+00 9.89291D-02 2.02244D-01 1.11951D+01 6.40025D+00
49 -1.37602D-01-1.11281D-01 8.93236D-02 5.90019D-02 3.30414D-02-3.69338D-02 1.67828D-01 5.09020D-02 2.99621D+01
50 3.34473D-01 1.26810D-01 6.22893D-02-9.42148D-03 1.83729D-02 9.92672D-02-2.10652D-01-5.80082D-02-1.24406D+01 1.58279D+01
51 -2.16915D-01-1.08400D-01 6.93523D-02 4.44903D-02 2.22695D-02-3.19724D-02 1.22114D-01 1.78981D-02 8.67079D+00-5.84562D+00
52 -9.69146D-02 9.45342D-02 3.60100D-01 1.77094D-01 1.15103D-01 5.13323D-02 1.53503D-02 4.33285D-02-6.80424D+00-5.92028D-01
53 6.38773D-02 6.95872D-02 2.23678D-01 1.04525D-01 9.09942D-02 6.85335D-02-1.04792D-01-2.06432D-02 1.32287D+00 2.90970D+00
54 -5.98505D-02-1.12738D-01 5.14661D-02 3.50246D-02 2.89138D-02-1.37330D-02 6.95417D-02 1.70376D-02-1.93993D+00-4.64201D-01
55 -4.33571D+00-1.04446D+00-5.42167D-02-2.07917D-02-9.89604D-03-3.81425D-02 7.09622D-02 2.08420D-02 8.27980D-02-8.57480D-02
56 -3.10375D+01-4.72356D+00-1.70049D-01 9.86066D-03-2.96064D-02-3.86606D-02 5.01249D-01 7.93010D-02 8.61663D-02-1.48010D-01
57 -5.39155D+00-6.67261D+00-5.36792D-02-2.01312D-02-1.66798D-03-2.93633D-02-9.99013D-03 1.02411D-02 5.37205D-02-5.12695D-02
58 1.16883D+01-5.50894D-01-2.52890D-01-7.30224D-02-7.34993D-02-7.23002D-02 2.22613D-01 2.56394D-02 2.75243D-01-2.36619D-01
59 -1.72522D+01-5.76354D-01-2.39151D-02 2.52966D-03 1.87529D-03 1.93695D-02 6.83836D-04-2.91105D-03-1.17937D-01 5.98989D-02
60 9.67818D-02-5.92284D+00-6.28673D-03 1.68987D-02 4.39120D-02-2.31641D-02 9.07542D-02 3.75203D-02-9.41358D-03-1.19324D-02
61 1.54529D-01 2.61931D-02 7.18245D-01 6.81564D-01 5.77642D-01 1.59547D-01 3.81758D-01 1.58674D-01 1.48914D-01 2.07645D-02
62 -1.05836D-01-2.82865D-02 8.11940D-03-3.48018D-01-3.84258D-01-2.13036D-03-1.74879D-01 7.01000D-02 1.15017D-01 2.70016D-02
63 2.04883D-01 9.75171D-02 2.31352D-01 9.93481D-02 1.71851D-01 1.81073D-01-1.24987D-01 2.48976D-02-9.24279D-02 1.77733D-01
64 -2.05718D-01-3.14790D-02-2.79718D+00-5.32217D-01-5.33656D-01-3.99521D-01-1.14617D+00-4.75377D-01 1.52343D-02 6.93380D-03
65 2.36343D-01 2.27450D-02 1.80032D+00 1.06101D+00 1.56612D+00 2.34188D-01 1.26460D+00 4.00060D-01-1.30171D-01-5.13692D-03
66 -4.65240D-02 1.03142D-02 1.05572D+00 1.56279D+00 7.58543D-01 1.88151D-01 9.52733D-01 3.29798D-01 2.23958D-01 1.47259D-04
67 -4.25726D-01-8.61740D-02 5.01413D-02 7.93801D-01-1.00560D-01-3.20732D-02 2.24762D-01 2.94135D-01 5.63296D-01-1.62249D-01
68 3.83112D-01-1.91190D-03 7.74266D-01 7.22975D-01 2.20068D-01 1.28044D-01-9.98304D-02-1.41270D-01-2.73576D-01 1.37284D-01
69 1.16401D-01 1.33668D-01-4.37684D-01-5.71888D-02-3.89136D-02 4.82900D-02-3.98395D-01-1.53743D-01-1.45384D-01 7.83441D-02
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 5.37093D+00
52 -1.49697D+00 3.49098D+01
53 -2.58534D-02 1.26433D+01 1.38705D+01
54 1.50442D+00 3.34184D+00-3.55956D-01 2.87290D+00
55 3.49213D-02-7.97665D-02-1.04650D-01-5.96838D-03 8.52414D+00
56 6.38147D-02-1.56781D-01-1.70827D-01 3.03124D-03 2.29562D+00 3.78068D+01
57 3.94883D-02 7.35238D-02 4.09673D-02 3.63121D-02 1.63069D+00 6.45096D+00 3.62019D+00
58 1.15943D-01-7.62499D-02-1.45193D-01 1.37126D-02 1.38373D+00 2.55670D+00 5.57133D-01 2.66809D+01
59 -4.40604D-02 9.23801D-02 9.86161D-02-8.98282D-04 4.63553D+00-5.73685D+00-7.30530D-01-1.48013D+01 2.09121D+01
60 1.30651D-02-1.10513D-01-8.52413D-02 8.13527D-03 5.91265D-01-1.28424D+00 1.66084D+00 5.71243D-01 1.05662D+00 2.36928D+00
61 1.08237D-01 2.58826D-01 1.97857D-01-1.77589D-02-1.48774D-02-6.42732D-02-6.68632D-04 6.65657D-02-6.98721D-02 8.18109D-04
62 -5.70704D-02 4.12635D-01 2.43187D-01 1.80384D-01-1.91065D-02 7.31486D-02-4.73749D-03-2.13077D-01 1.10341D-01-1.03850D-02
63 -3.26013D-02-4.42715D-02 5.98725D-02 4.02073D-04-1.16305D-01-2.48708D-01-4.63380D-02-2.44846D-01 9.27079D-02-2.14427D-02
64 2.82289D-02 2.06298D-01 5.31912D-02 9.40799D-02 3.07666D-02 1.41959D-01 3.00376D-02-4.98261D-02 3.60559D-02-1.04770D-02
65 3.29540D-03-2.55905D-01-8.37015D-02-7.04372D-02 4.38863D-02-6.39761D-02 7.10379D-03 3.28837D-01-1.72972D-01 2.56726D-02
66 1.34835D-01 6.05024D-01 2.94942D-01 2.97581D-02 6.01107D-02 1.56423D-01 3.31718D-02 1.90049D-01-1.14278D-01 1.63649D-03
67 1.90670D-01 1.80405D+00 1.92712D-01 1.04152D-01 2.15462D-01 4.70791D-01 7.71110D-02 2.43384D-01-5.83148D-02 3.69954D-02
68 4.37049D-02-8.98615D-02-7.88696D-01 9.74389D-02-1.05384D-02-9.62379D-02-7.59430D-03 2.00193D-01-1.39163D-01 4.54889D-03
69 -8.25464D-02-1.24072D-01 1.85615D-01-3.20142D-02-1.01413D-01-2.80951D-01-7.33945D-02-2.74849D-01 1.66505D-01-2.32194D-02
61 62 63 64 65 66 67 68 69
----- ----- ----- ----- -----
61 3.13069D+01
62 -1.08642D+01 9.32583D+00
63 7.44715D+00 1.71523D+00 2.02022D+01
64 -1.04406D+02 3.86870D+01-3.01597D+01 4.23986D+02
65 4.13659D+01-1.81884D+01 9.82916D+00-1.54914D+02 6.93843D+01
66 -1.93847D+01 4.76828D+00-1.64284D+01 1.22687D+02-3.34840D+01 8.99168D+01
67 1.37246D+00 7.74015D-02-4.26768D-01 1.21011D+00 6.09509D-01 9.86298D-03 2.43137D+02
68 1.69675D+00 1.10890D+00-2.71640D+00 1.09036D-01 1.75292D-01 9.25147D-01 7.13748D+01 8.28001D+01
69 5.51173D+00 8.95019D-01-1.03224D+01 2.55580D+00-1.25020D+00 7.62640D-01-1.06621D+02-3.72099D+01 1.26254D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -95.81 -34.00 -10.84 25.34 32.06 51.75
1 0.00090 0.03049 -0.00893 0.04623 -0.02454 -0.03355
2 0.00698 0.03335 0.01370 0.00675 -0.00192 0.04185
3 0.01392 0.03668 -0.00225 -0.05697 -0.03986 -0.00209
4 0.01221 0.02826 -0.01048 0.04055 -0.01785 -0.02909
5 -0.01313 0.04298 0.01666 0.01453 -0.00999 0.03442
6 0.01719 0.00827 -0.00691 -0.04267 -0.05718 -0.00156
7 0.03857 0.02140 -0.01741 0.03005 -0.00549 -0.01642
8 -0.01843 0.04570 0.01365 0.01243 -0.01238 0.03484
9 0.02034 -0.01574 0.02814 -0.02214 -0.05296 -0.02024
10 0.05466 0.00960 -0.02780 0.02511 -0.00358 -0.01482
11 0.00181 0.02976 0.02023 0.01058 -0.00424 0.03976
12 0.01874 -0.00900 0.05962 -0.01219 -0.04475 -0.01459
13 0.04102 0.01149 -0.02616 0.03003 -0.01294 -0.01528
14 0.02653 0.01960 0.01743 0.00509 0.00680 0.04511
15 0.01671 0.01517 0.05914 -0.02545 -0.02241 -0.02812
16 0.01438 0.02159 -0.01687 0.04021 -0.02453 -0.02479
17 0.02770 0.02180 0.01393 0.00147 0.00852 0.04426
18 0.01678 0.03969 0.03158 -0.04779 -0.01260 -0.03049
19 -0.01811 0.04260 0.00280 0.06040 -0.02693 -0.04931
20 0.00731 0.03730 0.00858 0.00197 -0.00386 0.04877
21 0.00607 0.06252 -0.02980 -0.08286 -0.05404 0.02793
22 -0.01800 0.04751 0.01399 0.05657 -0.00873 -0.05284
23 0.01700 0.03756 -0.00496 -0.01903 -0.00134 0.07081
24 0.01106 0.07318 -0.01439 -0.10055 -0.01753 0.03113
25 -0.03316 0.04102 -0.01480 0.08202 -0.07481 -0.05555
26 0.01327 0.02095 0.02700 0.01817 0.01016 0.02736
27 0.00197 0.07185 -0.04056 -0.09218 -0.06281 0.04042
28 -0.01824 0.04981 0.01638 0.05662 -0.00483 -0.05421
29 -0.00810 0.05342 -0.00006 0.00199 -0.02132 0.05273
30 -0.00268 0.06238 -0.05390 -0.07769 -0.09526 0.03703
31 0.05152 0.00476 -0.03315 0.02749 -0.01299 -0.01007
32 0.04465 0.00891 0.01925 0.00470 0.01326 0.04961
33 0.01825 0.01588 0.08117 -0.01981 -0.01081 -0.03291
34 0.00547 0.03390 -0.00486 0.04634 -0.01694 -0.03296
35 -0.02635 0.05523 0.01978 0.02589 -0.01494 0.03170
36 0.01200 -0.00069 -0.04255 -0.05057 -0.07820 0.00814
37 0.09441 0.00058 -0.04108 0.02436 0.00412 -0.01018
38 0.00222 0.02436 0.02733 0.01557 -0.00752 0.04379
39 0.03399 -0.03290 0.08703 0.00874 -0.05237 0.00413
40 0.00464 0.02082 -0.01702 0.04493 -0.03794 -0.02142
41 0.05114 0.01306 0.01403 -0.00535 0.02579 0.04981
42 0.02436 0.06655 0.03698 -0.05709 0.02551 -0.05859
43 0.01232 0.03934 -0.00057 0.04317 -0.01305 -0.02439
44 -0.03362 0.07068 0.01288 0.03207 -0.02619 0.04050
45 0.00660 -0.03118 -0.04106 -0.05270 -0.07042 -0.01839
46 -0.00635 0.03339 -0.00365 0.05452 -0.01981 -0.04121
47 -0.02762 0.04715 0.02997 0.02794 -0.00619 0.01979
48 0.01052 0.02182 -0.07230 -0.05441 -0.10319 0.04008
49 0.09985 -0.00608 -0.04605 0.02091 0.00614 -0.01214
50 0.03037 0.01450 0.02516 0.02158 -0.00175 0.05601
51 0.06321 -0.03012 0.09768 0.02930 -0.04788 0.03241
52 0.10729 -0.00108 -0.04497 0.02524 0.00867 -0.00502
53 -0.02733 0.03030 0.03544 0.01343 -0.01529 0.03375
54 0.02029 -0.05141 0.09526 0.00689 -0.06360 -0.00762
55 -0.01758 0.02264 -0.01625 0.05544 -0.06611 -0.02617
56 0.05022 0.00931 0.01674 -0.00277 0.02259 0.04308
57 0.03695 0.08431 0.02503 -0.07809 0.05721 -0.02456
58 0.01782 0.01690 -0.01896 0.03808 -0.02430 -0.01441
59 0.06720 0.00868 0.01170 -0.01386 0.04328 0.05917
60 0.01511 0.06975 0.05310 -0.04376 0.02603 -0.11834
61 0.03734 0.03894 -0.00216 0.02982 0.00537 -0.00266
62 -0.01750 0.06543 -0.02088 -0.00340 -0.01490 0.04801
63 0.02036 -0.02310 0.03583 -0.01810 -0.05360 -0.02542
64 0.03517 0.04582 0.00420 0.03576 0.00207 -0.00104
65 -0.02035 0.07740 -0.01915 0.00722 -0.02674 0.04806
66 0.02358 -0.03195 0.01533 -0.02541 -0.05777 -0.03083
67 0.04649 0.01162 -0.02624 0.02661 -0.00629 -0.01772
68 -0.03402 0.04314 0.03285 0.02577 -0.01826 0.02252
69 0.02430 -0.03335 0.02563 -0.01915 -0.05799 -0.03050
7 8 9 10 11 12
Frequency 66.88 80.31 99.43 107.12 120.76 132.34
1 0.00673 -0.01353 -0.01102 -0.01298 0.00763 0.00440
2 0.01671 0.01347 0.01039 0.01429 0.02293 0.00218
3 -0.02183 -0.02196 0.02162 0.04392 0.00153 -0.02844
4 -0.00092 -0.01242 -0.00520 -0.01432 0.00842 0.00583
5 0.02359 0.00861 0.00476 0.01501 0.01566 0.00084
6 0.01229 -0.00389 -0.00043 0.03051 -0.00397 -0.05460
7 -0.02505 -0.00823 -0.00204 -0.02002 0.02843 -0.01538
8 0.01970 0.00923 0.00095 0.00795 0.02011 -0.00375
9 0.05798 -0.00829 0.01129 0.05253 -0.02161 -0.04013
10 0.00148 -0.00775 0.00349 -0.01235 0.01689 0.00675
11 0.01688 0.01526 0.00613 0.00876 0.01779 -0.00159
12 -0.00045 -0.00147 0.00711 0.03865 -0.01352 -0.08184
13 0.00556 -0.01612 0.00186 -0.01818 0.01349 0.00837
14 0.01632 0.02202 0.00934 0.01174 0.01762 -0.00269
15 -0.02187 0.01895 -0.00388 0.04347 -0.00441 -0.09532
16 0.00364 -0.01171 -0.00351 -0.01481 0.00935 0.01351
17 0.01758 0.01976 0.01218 0.01106 0.02057 -0.00261
18 -0.01278 -0.00037 0.00790 0.04514 -0.00427 -0.06524
19 0.01925 -0.02519 -0.02565 -0.00549 -0.00018 -0.00807
20 0.00754 0.00929 0.02006 0.01740 0.02978 0.02162
21 -0.07764 -0.05580 0.07238 0.06743 0.03774 0.08294
22 0.03110 -0.05163 -0.03788 0.00361 0.01236 0.00436
23 -0.01637 -0.00664 0.04495 0.02589 0.05489 0.07555
24 -0.06514 -0.11593 0.06013 0.09080 0.07543 0.13349
25 -0.00491 0.03681 -0.00250 -0.01991 -0.03907 -0.04878
26 0.04782 0.02871 -0.02014 -0.00287 0.00605 -0.05595
27 -0.10212 -0.06669 0.09692 0.08041 0.05300 0.12972
28 0.03467 -0.05843 -0.04201 0.00351 0.01027 0.00412
29 -0.01644 0.00044 0.04275 0.03288 0.03280 0.05923
30 -0.11407 -0.01461 0.10980 0.06546 0.02545 0.08883
31 0.01335 -0.02024 0.00843 -0.01526 0.01276 0.00346
32 0.01260 0.02678 0.01000 0.00828 0.02241 -0.00777
33 -0.04653 0.03613 -0.01970 0.02773 0.00471 -0.09329
34 0.00642 -0.01650 -0.00580 -0.00974 -0.01184 -0.00232
35 0.03749 0.00703 -0.00034 0.01118 -0.01771 0.00156
36 0.01808 0.01942 -0.03478 -0.03174 0.00806 -0.01454
37 0.01536 0.00205 0.01807 0.01675 -0.00380 0.01534
38 0.00982 0.01092 0.00038 -0.00541 0.02101 0.01819
39 -0.02446 -0.01526 -0.00380 -0.01908 -0.00313 0.00706
40 -0.00328 -0.01189 0.00298 0.00603 0.01506 0.01023
41 0.02850 0.02013 0.00456 -0.01370 0.01318 -0.02153
42 0.00440 0.00401 -0.01014 -0.01181 -0.00545 0.00862
43 -0.01884 -0.01697 0.02650 0.00124 -0.03310 -0.01443
44 0.03615 0.01508 0.00475 -0.01351 -0.08624 0.00136
45 0.06883 0.00918 -0.10418 -0.02321 0.13631 0.00787
46 0.03751 -0.01882 -0.04071 -0.02438 -0.01168 -0.00045
47 0.05427 -0.00565 -0.01580 0.03295 0.02362 -0.00246
48 -0.02044 0.05416 -0.00411 -0.10090 -0.11136 -0.00403
49 0.03395 0.00103 0.05056 0.01570 -0.00485 0.01481
50 0.00076 0.02056 -0.01930 0.01638 0.00131 0.05244
51 -0.08932 0.00595 -0.13037 0.02357 -0.03560 0.07066
52 0.01087 0.01211 0.00074 0.04239 -0.01872 0.02064
53 0.01400 -0.00168 0.01883 -0.04144 0.04583 0.00430
54 0.02397 -0.05026 0.11854 -0.11629 0.03872 0.03049
55 -0.02198 0.00393 0.02280 0.05126 0.03093 0.02025
56 0.02646 0.04811 0.01238 -0.01128 0.01640 -0.02491
57 0.02728 -0.14250 -0.05755 -0.04872 -0.03240 0.02106
58 0.00724 -0.02646 -0.00628 -0.01446 0.00587 -0.00282
59 0.04110 0.00131 -0.00746 -0.04011 0.00182 -0.03821
60 -0.00121 0.15239 0.01768 -0.02898 0.01818 0.06682
61 -0.11423 -0.00259 0.00230 -0.04622 0.05996 -0.11301
62 -0.00816 0.01483 -0.02493 -0.00687 0.04465 -0.02574
63 0.07696 -0.01008 0.01816 0.06298 -0.03503 -0.02156
64 -0.12121 -0.00305 0.01764 -0.04472 0.03160 -0.11931
65 0.00747 0.01238 0.00262 0.00493 -0.02615 -0.00370
66 0.12277 -0.01154 0.00017 0.07331 -0.02926 0.03171
67 0.00240 -0.00954 -0.00119 -0.01377 0.02287 0.01280
68 0.04116 0.00504 0.00560 0.01868 0.00328 0.01401
69 0.11887 -0.01281 0.01669 0.07256 -0.04576 0.02016
13 14 15 16 17 18
Frequency 167.15 206.40 217.20 230.76 250.72 325.71
1 0.02765 -0.00206 -0.00936 -0.00206 0.00102 -0.04598
2 0.00187 0.01771 -0.02427 -0.01453 -0.00913 -0.03811
3 -0.00331 -0.03554 0.02242 0.00631 0.04647 0.05919
4 0.03702 0.01079 -0.00422 -0.00351 0.01480 -0.05739
5 -0.00472 0.00037 -0.02966 -0.00439 -0.02185 -0.03112
6 -0.02074 -0.09418 0.04159 -0.03981 -0.02004 0.04286
7 0.02763 0.00276 0.00013 -0.00715 0.00681 0.00365
8 -0.00299 -0.00713 -0.02431 -0.01672 -0.01342 -0.03353
9 0.02181 -0.03510 0.01034 -0.02921 -0.05874 -0.00036
10 0.03663 -0.01129 0.00789 -0.01526 0.02016 0.05515
11 0.00386 0.02618 -0.03217 -0.02217 -0.01634 0.00075
12 -0.00134 0.02714 -0.00415 0.00265 -0.07388 -0.05004
13 0.04646 -0.02649 0.01406 -0.01599 -0.01380 0.05324
14 -0.00171 0.03596 -0.02628 -0.01970 0.00461 -0.00140
15 -0.01416 0.06957 -0.02924 0.01858 0.08884 -0.04721
16 0.03869 -0.01263 0.00464 -0.01615 -0.01057 -0.00081
17 0.00742 0.03159 -0.01780 -0.02060 0.01272 0.00843
18 -0.01067 0.03120 -0.01456 0.01351 0.12663 0.04569
19 0.00210 -0.02683 -0.07538 0.05458 0.00909 -0.01613
20 0.01233 0.02858 -0.01508 -0.00759 -0.02028 -0.06068
21 0.04193 0.00508 0.04172 0.07986 -0.01000 -0.01662
22 -0.02242 0.04874 0.03856 -0.04142 0.01814 -0.03844
23 0.04074 0.09226 0.09516 -0.06696 -0.05198 -0.14019
24 0.00601 0.18447 0.32656 -0.13873 -0.00735 -0.09953
25 0.04507 -0.24535 -0.45499 0.37020 0.00075 0.08570
26 -0.02489 0.00996 -0.00416 -0.08217 0.02764 0.00389
27 0.06453 0.01606 0.03436 0.12499 -0.03889 -0.05506
28 -0.02916 0.06025 0.05915 -0.05332 0.02244 -0.03562
29 0.02723 -0.00567 -0.11421 0.12033 -0.04506 -0.05688
30 0.09519 -0.13816 -0.20672 0.31285 -0.04216 0.01473
31 0.05262 -0.03972 0.02478 -0.01936 -0.04273 0.06579
32 -0.00150 0.03973 -0.02263 -0.01859 0.00171 -0.00735
33 -0.02318 0.10968 -0.04865 0.03023 0.16268 -0.09177
34 0.02374 0.00700 0.02751 0.00852 0.02385 -0.05481
35 -0.02883 0.00357 0.01457 0.02979 -0.02486 0.01265
36 -0.00930 -0.00450 0.00720 -0.00734 -0.00912 0.00487
37 -0.03130 -0.00113 -0.00439 -0.00178 0.00521 0.03035
38 0.00699 0.01920 -0.03494 -0.03016 -0.00860 0.02125
39 -0.01480 -0.00512 0.00680 0.00674 -0.00932 -0.01836
40 0.02523 0.00558 -0.00604 -0.02985 0.00591 0.01737
41 0.04457 0.00464 0.01269 0.01694 0.02373 0.01108
42 -0.00734 0.00765 -0.01630 -0.00799 0.02456 0.01746
43 0.04272 -0.02654 0.00620 -0.03046 0.01249 -0.07842
44 -0.04927 0.02330 0.05822 0.05611 -0.01836 0.06692
45 -0.01801 0.03926 -0.00433 0.04092 -0.00454 -0.01463
46 -0.01037 0.04312 0.08965 0.06161 0.03399 -0.00777
47 -0.04030 -0.00707 0.03359 0.04464 -0.02854 0.02854
48 0.01039 0.04877 -0.02940 -0.02503 0.00236 -0.02058
49 -0.07608 0.00741 -0.01511 0.00856 -0.00226 -0.00817
50 -0.04929 0.01811 -0.04515 -0.01561 -0.00766 -0.02163
51 0.01459 -0.03158 0.01823 0.00337 0.01139 0.01984
52 -0.05655 0.00427 -0.00985 0.00839 -0.00484 -0.00234
53 0.06813 0.01490 -0.02572 -0.05150 0.00734 0.08890
54 -0.06146 -0.02081 0.00899 0.01278 0.03409 -0.00743
55 -0.01199 0.05151 -0.03098 -0.06629 0.03468 0.06546
56 0.05265 -0.00124 0.02294 0.02620 0.03143 0.00695
57 -0.02059 0.01314 -0.05297 -0.03890 -0.03154 0.00910
58 0.05205 -0.02011 0.01167 -0.00596 0.00198 -0.00130
59 0.07795 -0.02660 0.03517 0.04890 0.01907 -0.01476
60 0.00548 -0.02406 0.01983 -0.00771 -0.04163 -0.00143
61 -0.03300 0.02483 0.01514 0.01398 -0.10682 0.02509
62 -0.06813 -0.13388 0.02115 -0.05827 0.05042 -0.04787
63 0.04923 -0.00609 -0.00522 -0.02359 -0.06486 -0.00327
64 -0.03866 0.01413 0.02358 0.00985 -0.11173 -0.00129
65 -0.06954 -0.19798 0.04125 -0.08999 0.11343 -0.12802
66 0.06879 -0.05218 -0.00892 -0.05050 0.03538 -0.01720
67 0.04793 -0.00910 -0.00122 -0.01891 0.03158 0.03351
68 0.02121 0.03534 -0.04602 -0.00097 -0.02405 -0.10353
69 0.07240 -0.02766 -0.00611 -0.03855 -0.02160 0.00307
19 20 21 22 23 24
Frequency 343.59 349.36 388.57 391.05 428.94 469.29
1 -0.01394 0.01756 0.01433 -0.02846 0.00749 -0.00002
2 0.06530 -0.00318 0.04358 0.02009 0.00792 0.02976
3 -0.02930 -0.04214 0.08592 0.01301 0.00629 0.01800
4 0.01181 -0.01205 0.01997 -0.01184 0.01881 0.02408
5 0.02654 0.02795 0.04617 -0.03509 -0.00115 0.01486
6 -0.01999 -0.03953 0.01463 0.04365 0.01935 -0.08419
7 0.05269 -0.00640 0.00282 -0.04268 0.00557 0.02118
8 -0.00017 0.00694 0.02251 -0.02454 -0.00612 0.03197
9 0.00809 -0.01575 -0.02001 0.00772 -0.02435 0.03584
10 0.06381 -0.00780 -0.00881 -0.05054 0.00479 -0.00162
11 -0.04122 -0.02203 -0.02044 0.00222 -0.00286 -0.00239
12 -0.02650 0.01925 -0.07070 0.01478 -0.01276 0.01842
13 0.01504 -0.00085 -0.00402 -0.03887 -0.00961 0.02063
14 0.02524 -0.00837 -0.02558 0.03708 0.00917 -0.01691
15 -0.00387 0.02887 -0.08355 -0.06889 0.03798 -0.05293
16 -0.03937 0.03703 -0.01749 -0.00476 0.02145 -0.00776
17 0.04280 -0.00223 0.00315 0.05712 0.00115 -0.00286
18 -0.01983 -0.01181 0.08271 -0.03029 -0.00856 0.08407
19 -0.00183 0.00672 0.02773 -0.01915 -0.17279 -0.05044
20 0.07958 0.00481 0.03604 0.01880 0.02089 0.04259
21 -0.01475 -0.00759 -0.02970 -0.01175 -0.02757 -0.01114
22 -0.01497 0.02515 0.05866 -0.05463 -0.29711 -0.08764
23 0.06924 0.04543 -0.01308 -0.03638 0.07996 0.05199
24 -0.04717 0.04754 0.00972 -0.11248 -0.26012 -0.08600
25 0.04842 -0.05984 -0.05254 0.11337 0.02260 0.00941
26 0.05876 -0.02224 0.15367 0.03102 0.03061 0.06096
27 -0.00268 0.00861 -0.10067 -0.01810 -0.03250 -0.02223
28 -0.02098 0.02721 0.06539 -0.06142 -0.33243 -0.09822
29 0.10282 0.00169 -0.05166 0.05373 -0.04059 0.01159
30 0.02598 -0.03989 -0.13856 0.07022 0.16648 0.04055
31 0.04535 -0.00967 0.01707 -0.02444 -0.02402 0.05915
32 0.09074 -0.01205 -0.04381 0.02679 0.01499 -0.02903
33 0.02534 0.05448 -0.16838 -0.11933 0.08855 -0.17313
34 0.00572 -0.05679 0.01390 0.01945 0.03503 -0.00948
35 0.00918 0.03706 0.03969 -0.04228 0.03285 -0.03206
36 -0.00401 -0.01288 0.01954 0.01143 0.01912 -0.06275
37 0.03531 -0.00695 -0.02103 -0.04250 0.00323 -0.01125
38 -0.06017 -0.05811 -0.02558 -0.02196 -0.00208 -0.00251
39 0.00841 0.01844 -0.02798 0.00240 -0.00037 -0.00373
40 -0.04734 0.06646 -0.01150 0.02528 0.03159 0.01241
41 0.01042 0.01783 -0.00367 0.06310 -0.03064 -0.03280
42 -0.00637 0.00528 0.02129 0.00334 0.00398 0.02830
43 0.00102 -0.06181 0.06244 0.01290 0.05902 -0.07444
44 0.01045 0.03304 -0.02357 -0.01715 0.00973 0.01620
45 0.00031 0.00158 0.01678 -0.00895 0.01997 -0.00551
46 0.00751 -0.10183 -0.06720 0.07457 -0.00459 0.05442
47 0.00669 0.02573 0.03969 -0.03047 0.04791 -0.05616
48 0.00794 0.00837 0.00895 -0.01053 -0.02362 0.01212
49 -0.01755 -0.01154 -0.01205 -0.02242 0.00033 -0.00303
50 -0.13387 -0.07198 0.02120 0.01245 -0.00671 0.01547
51 0.03472 0.00819 0.02125 -0.00767 0.00050 0.00189
52 0.00406 0.00245 -0.00903 -0.01917 0.00137 -0.00580
53 0.00528 -0.08052 -0.06087 -0.07789 0.00176 -0.02623
54 0.00682 0.01371 0.02662 0.00908 0.00197 0.00610
55 0.01230 0.06487 -0.01273 0.11842 -0.01071 -0.01904
56 0.00002 0.01705 0.00712 0.05104 -0.03293 -0.02414
57 0.01494 0.01841 -0.02593 0.03946 0.02064 -0.01566
58 -0.09660 0.08842 -0.00586 -0.01817 0.04662 0.04309
59 -0.05060 0.04387 0.00491 0.01442 -0.01864 -0.00322
60 -0.00839 0.00962 -0.00922 0.00607 -0.00094 -0.00726
61 -0.00177 -0.01485 0.02449 0.00787 -0.01309 0.02537
62 0.01713 0.01384 -0.07325 -0.00531 -0.02568 0.07011
63 0.01694 -0.02029 0.00218 -0.00720 -0.02198 0.03820
64 -0.00047 -0.01973 0.00994 0.02812 -0.01731 -0.14055
65 0.04773 0.00875 -0.14669 0.01998 -0.03296 -0.29073
66 0.05167 -0.00948 -0.04228 -0.04517 -0.01385 0.14164
67 0.06805 -0.01489 -0.00060 -0.06368 0.00979 0.00772
68 0.00494 0.01661 0.04415 -0.02176 -0.00556 0.06394
69 0.03939 -0.02284 -0.01276 -0.02703 -0.01801 0.03484
25 26 27 28 29 30
Frequency 483.51 513.09 531.80 595.39 660.89 696.18
1 -0.00602 -0.02069 0.00251 0.00931 0.03910 0.11018
2 0.00533 0.07781 0.01175 0.00793 0.00373 -0.00028
3 0.00360 0.06733 -0.04213 0.11558 -0.12602 0.02423
4 -0.01071 -0.01425 -0.00843 0.02535 0.01356 0.06120
5 -0.00550 -0.00557 -0.00193 0.01037 -0.03592 0.01842
6 0.07253 0.06549 0.05129 -0.01696 0.08076 0.04987
7 0.00681 -0.01207 0.06189 0.08736 0.02474 -0.03662
8 -0.00385 -0.02276 -0.00064 0.02072 -0.04614 0.03714
9 -0.02325 -0.02213 0.02630 -0.03999 -0.00556 -0.00270
10 -0.00022 -0.01464 0.06800 0.04086 0.01227 -0.05808
11 0.00294 0.00023 -0.03564 0.03063 -0.00082 -0.01617
12 0.00392 0.00527 -0.12143 0.08585 0.07097 -0.02796
13 -0.00971 -0.04235 0.01985 0.09540 0.05830 -0.04330
14 0.01675 0.03785 -0.00265 -0.02051 -0.02355 -0.07767
15 0.03749 0.00872 0.07438 0.01089 -0.03513 0.01297
16 0.00520 -0.00742 0.00403 0.03730 -0.00273 0.06324
17 0.00272 0.02160 -0.00125 -0.00937 -0.00193 -0.05746
18 -0.05688 -0.02422 -0.02792 -0.05814 0.10013 -0.02760
19 0.03143 0.04269 0.00351 -0.00749 0.01150 0.00173
20 0.00522 0.10476 0.02755 -0.00514 0.06454 0.03831
21 0.00355 -0.01214 -0.00217 0.00440 -0.02125 -0.00425
22 0.05251 0.06917 0.00177 -0.02446 0.00517 -0.06188
23 -0.01370 0.01160 0.06063 -0.06878 0.19322 0.16657
24 0.03909 -0.00182 0.01065 -0.05808 0.02315 -0.07421
25 0.00285 0.03903 -0.00045 -0.00353 -0.01555 -0.05781
26 0.00809 0.18977 -0.02556 0.15148 -0.10209 0.07604
27 0.00231 -0.06301 0.02977 -0.09074 0.08017 -0.02700
28 0.05770 0.07528 -0.00484 -0.01746 -0.01529 -0.09011
29 0.01854 0.08730 0.05464 -0.11630 0.13031 -0.11111
30 -0.02904 -0.07362 0.02439 -0.04903 0.05362 0.03156
31 -0.02155 -0.03482 -0.00524 0.11057 0.10097 -0.13618
32 0.03422 0.05384 0.05237 0.01294 -0.02919 -0.18720
33 0.09815 0.02255 0.22554 0.02360 -0.15857 0.07188
34 -0.00072 -0.02958 -0.02498 -0.01032 -0.01072 -0.00012
35 -0.00504 -0.04363 -0.02071 -0.00664 -0.01798 -0.03740
36 0.02295 0.02245 0.01586 -0.00409 0.05196 0.00282
37 0.00186 0.01755 -0.04927 -0.04424 -0.01978 0.02509
38 -0.00015 -0.00091 -0.00648 0.01174 0.00825 -0.01154
39 0.00692 0.01057 -0.05947 0.04949 0.02869 -0.01922
40 -0.00230 0.03227 0.00275 -0.00869 -0.00649 -0.00397
41 0.00643 -0.04985 -0.00247 0.01842 -0.00448 0.03394
42 -0.02169 -0.01410 -0.00978 -0.03087 0.04307 0.01534
43 0.02972 -0.04673 -0.03938 -0.03345 -0.00169 -0.05663
44 0.00120 0.00455 0.02190 0.01818 0.03106 0.03823
45 -0.02242 -0.02300 -0.02086 -0.00179 -0.01173 -0.00636
46 -0.00437 0.03712 0.01150 -0.00662 -0.02146 -0.01135
47 0.00794 -0.03019 -0.00959 -0.00908 0.00261 -0.04307
48 -0.00271 -0.01514 -0.01087 -0.00896 -0.02380 -0.02264
49 -0.00032 0.00624 -0.02212 -0.01208 0.00403 0.02457
50 -0.00756 -0.02866 0.08954 0.03057 0.02709 -0.01059
51 -0.00426 0.00235 -0.00485 -0.03413 -0.01645 0.01600
52 0.00148 0.00831 -0.03801 -0.01120 -0.01606 0.00963
53 -0.00393 0.02838 -0.06278 -0.05462 -0.00535 0.04272
54 0.00087 -0.00745 0.02475 -0.01206 -0.01262 -0.00029
55 -0.00300 -0.05132 -0.00093 -0.00856 -0.00932 0.00986
56 0.00040 -0.04966 -0.00530 0.01262 0.00591 0.05023
57 0.00645 -0.01192 0.00617 0.01063 -0.01350 0.00569
58 -0.00585 0.08953 0.00757 -0.04728 -0.01461 -0.05566
59 0.00081 0.01019 0.00018 -0.02568 -0.01199 -0.01271
60 0.00843 0.01665 0.00214 0.00722 -0.01812 -0.01594
61 -0.00721 -0.02038 0.02990 -0.04424 -0.02845 0.00745
62 0.02972 -0.04332 -0.01261 -0.02195 -0.01744 -0.01229
63 -0.03906 -0.03144 0.06022 -0.04173 -0.05902 0.00710
64 -0.36876 0.05990 0.05886 -0.02294 -0.03174 0.01586
65 -0.75124 0.13408 0.04436 0.10973 0.03246 -0.04283
66 0.20184 -0.07972 0.03158 0.05455 0.01763 -0.06489
67 0.01417 -0.02048 0.11515 0.09546 0.02268 -0.07453
68 -0.04228 -0.02626 -0.06560 0.01934 -0.08523 0.10428
69 -0.04088 -0.03989 0.08401 -0.02346 -0.03989 -0.02608
31 32 33 34 35 36
Frequency 724.56 751.59 791.50 802.36 810.93 826.77
1 -0.04256 -0.02071 0.00375 -0.01535 0.00587 -0.01768
2 0.01495 -0.00069 -0.00198 -0.00493 -0.00783 -0.01884
3 0.02655 -0.03042 0.00077 0.00388 -0.00308 0.01923
4 0.00109 -0.07185 -0.00289 -0.03800 -0.02209 -0.02459
5 -0.02267 0.07859 -0.00488 -0.00004 -0.00135 -0.03576
6 -0.04510 0.01969 0.01329 0.07261 0.04008 -0.11252
7 0.01429 0.01503 -0.01922 -0.03785 -0.05101 -0.09152
8 -0.07537 0.10921 -0.01041 -0.02457 -0.01799 -0.06887
9 0.01447 -0.03128 0.01242 0.01999 0.01020 0.02765
10 -0.00234 -0.00470 -0.00649 0.01430 0.01588 0.01034
11 -0.10722 0.02451 0.01077 0.02558 -0.00496 0.02493
12 0.02485 0.00292 0.05825 0.02882 -0.08579 -0.00638
13 -0.00973 0.04059 0.02514 0.05253 0.02063 0.05999
14 -0.08256 -0.08699 -0.01442 -0.01844 -0.02978 -0.03616
15 0.01278 0.01567 0.04332 0.02198 -0.00966 0.02676
16 -0.05371 -0.04438 -0.00705 0.02649 0.01219 0.04740
17 -0.06198 -0.06105 0.00203 -0.02152 -0.00468 -0.02198
18 -0.03317 0.00995 0.05455 -0.05819 0.06167 -0.01014
19 -0.00269 -0.01383 0.00283 -0.00101 0.00409 0.00693
20 0.06787 0.01132 0.01639 0.04474 0.03488 0.07911
21 -0.00495 -0.00874 -0.00561 -0.00593 -0.00974 0.00312
22 0.00618 -0.02927 -0.00231 0.00548 -0.00082 0.00761
23 -0.00462 0.05307 0.04872 0.02735 0.07611 0.01659
24 -0.02132 -0.01955 -0.00120 -0.00007 -0.00238 -0.02746
25 0.02444 -0.01424 -0.00401 0.00736 -0.00587 0.02601
26 0.12519 -0.02446 -0.01218 0.03998 -0.00205 0.15824
27 -0.04108 0.01328 0.01210 -0.00345 0.01354 -0.04554
28 0.01917 -0.03949 -0.00507 0.01498 -0.00520 0.03256
29 0.06874 0.01811 0.02305 0.07615 0.04975 0.06381
30 -0.03624 0.02931 0.01004 -0.00910 0.01169 -0.04651
31 0.01231 0.02721 0.08989 0.03967 -0.05089 0.00186
32 -0.03907 -0.11580 -0.04778 -0.02532 -0.07365 -0.11093
33 0.02554 0.00027 -0.17842 0.04415 0.10552 0.05423
34 0.01504 -0.06039 0.01196 0.01744 0.01162 -0.04005
35 0.02073 -0.00557 0.01146 0.05902 0.03164 -0.01226
36 -0.01484 0.04434 -0.03562 -0.14357 -0.08277 0.09351
37 -0.00555 0.00821 0.02423 0.00874 -0.02644 0.00502
38 -0.02749 0.00934 -0.03512 0.00584 0.04741 0.03067
39 0.02616 0.00434 -0.13140 -0.05968 0.13940 -0.02554
40 -0.02937 -0.02640 0.02272 -0.01178 0.02674 0.02865
41 0.00114 -0.00460 0.02714 -0.01205 0.02361 0.01675
42 -0.00780 -0.00984 -0.16232 0.10471 -0.10038 0.01481
43 0.02039 0.00239 -0.00290 -0.00939 -0.00695 0.02692
44 0.00557 -0.07663 -0.00315 -0.04286 -0.02356 -0.01817
45 0.01435 -0.04372 0.01170 0.03204 0.01757 -0.02998
46 -0.01946 0.07942 -0.00331 0.01405 0.00757 0.01175
47 0.01540 0.03230 -0.00559 0.00048 -0.00058 0.03894
48 0.00769 0.01385 0.00914 0.05160 0.02967 -0.01229
49 0.06991 -0.00237 -0.00598 -0.02672 -0.00177 -0.03785
50 0.05339 -0.01861 0.01552 0.00262 -0.01502 -0.00315
51 -0.00620 0.00362 0.03887 0.01149 -0.04241 -0.00122
52 -0.05692 0.02546 -0.01224 0.01237 0.02260 0.02954
53 0.05537 0.00041 0.01101 -0.00960 -0.01305 -0.01378
54 -0.02995 0.00275 0.03843 0.02206 -0.03757 0.01443
55 0.06639 0.04874 -0.01078 0.00293 -0.01686 -0.02543
56 -0.01449 -0.02297 -0.00696 0.01181 0.01329 0.03933
57 0.00778 0.00635 0.04722 -0.02845 0.02983 0.00024
58 0.00231 0.00307 -0.00877 -0.00258 -0.00511 -0.00593
59 0.06056 0.04802 -0.00994 -0.00548 -0.02361 -0.04641
60 0.01055 0.00963 0.04799 -0.03261 0.02639 -0.01099
61 0.00215 -0.01309 -0.00812 -0.00724 0.00980 0.01264
62 0.01896 -0.02232 -0.00355 -0.00965 0.00157 0.03117
63 -0.00084 -0.00689 -0.02503 -0.03023 0.00684 0.01215
64 -0.01891 0.00754 -0.00611 0.00384 0.01962 0.00530
65 0.00879 -0.00092 0.01221 0.00645 -0.03144 -0.04031
66 0.05924 -0.04612 -0.01295 -0.04780 -0.06939 -0.04949
67 0.00616 0.01553 -0.04063 -0.02794 -0.02022 -0.06687
68 -0.06461 0.11560 -0.01139 -0.09784 -0.07557 -0.11746
69 0.00838 -0.02370 -0.02698 -0.01272 0.02449 0.03705
37 38 39 40 41 42
Frequency 843.47 942.39 943.71 978.40 1018.96 1043.88
1 0.00717 0.06475 -0.07739 0.00743 0.01144 0.02503
2 0.00322 0.00329 0.00411 -0.00479 -0.03373 -0.02640
3 -0.00336 0.01697 -0.01546 -0.00150 -0.00375 -0.09422
4 -0.03143 0.01937 -0.02893 -0.00510 -0.02636 0.05001
5 0.03760 0.02019 0.00751 -0.00273 -0.03252 -0.03220
6 0.00072 -0.01865 0.00641 -0.00200 0.01839 0.02824
7 0.01653 -0.11256 -0.06113 -0.02580 -0.03248 0.01117
8 0.00881 0.00509 0.10069 -0.00083 -0.02845 0.01615
9 0.00283 0.07861 0.00106 -0.00593 -0.19041 0.01962
10 -0.00037 0.05042 0.01815 -0.00455 -0.00342 -0.00597
11 -0.05343 0.01082 0.01679 0.04089 0.06038 0.01059
12 0.01622 -0.03458 -0.01974 0.04753 -0.00095 -0.01226
13 -0.01897 0.05463 0.07153 0.05477 0.02938 -0.00925
14 0.01732 0.06025 -0.03468 -0.00511 0.02138 0.01561
15 -0.01190 0.04035 0.03141 -0.12020 0.02444 0.00495
16 0.04328 0.01625 -0.01131 0.00986 0.02632 0.04431
17 0.03262 0.02716 0.00100 0.02546 0.01273 0.00684
18 0.00457 -0.01028 -0.01237 0.04329 0.00274 0.02557
19 0.00024 0.02877 -0.03601 0.00297 0.01707 -0.06140
20 -0.02558 -0.01931 0.00849 0.00297 0.02596 0.02118
21 0.00347 0.00726 -0.00834 0.00188 0.00329 0.09965
22 -0.00399 -0.04777 0.06345 -0.00363 -0.01785 -0.02273
23 -0.00530 0.14270 -0.19826 0.01113 0.08356 -0.44152
24 0.00498 -0.07028 0.09328 -0.00965 -0.04319 -0.05127
25 -0.00762 -0.07633 0.09386 -0.00305 -0.02710 0.17477
26 -0.03822 0.01116 -0.02976 0.01733 0.06424 0.43140
27 0.01217 -0.01041 0.01571 -0.00685 -0.01954 -0.15739
28 -0.00253 -0.08245 0.09773 -0.00732 -0.01849 0.16398
29 -0.02140 -0.19216 0.21873 -0.01857 -0.03902 -0.02951
30 0.01056 0.05687 -0.06831 0.00247 0.00944 -0.24427
31 -0.00707 0.19456 0.09425 -0.21213 0.07625 -0.03832
32 0.03594 0.17860 -0.02061 0.09594 -0.01867 -0.06335
33 -0.01033 -0.11826 0.00102 0.73911 -0.15994 -0.05126
34 -0.05199 -0.01626 0.04853 0.00268 0.01250 -0.02750
35 0.02320 -0.00821 -0.03176 -0.00264 0.00458 0.01895
36 -0.00297 0.01170 0.00916 0.00307 -0.00748 -0.00779
37 -0.00712 -0.01201 -0.00632 0.00506 -0.00272 -0.00093
38 -0.07541 -0.03567 -0.03662 -0.03626 -0.03080 -0.00452
39 0.01008 0.02592 0.01487 -0.03292 0.00805 0.00359
40 0.06549 -0.04802 0.01936 -0.01934 -0.01572 -0.01797
41 0.02448 -0.01994 0.00352 -0.00841 -0.00514 -0.00664
42 0.01736 0.00343 0.01445 -0.01919 0.00522 -0.01250
43 -0.01409 -0.00823 0.03829 0.00062 -0.00567 -0.01320
44 -0.06852 -0.01167 0.06466 0.00180 -0.00610 -0.01931
45 -0.02930 -0.01171 0.03426 0.00005 0.00163 -0.00960
46 0.04540 0.01005 -0.02564 -0.00062 -0.00195 0.00714
47 0.04838 0.00500 -0.07345 -0.00226 0.00628 0.01608
48 0.02894 0.00060 -0.03403 -0.00167 0.00342 0.00848
49 0.08391 0.03833 0.04873 0.02345 0.03961 0.00909
50 0.02382 0.00430 -0.00443 0.00075 -0.00841 -0.00403
51 0.01289 0.00274 0.00998 0.01378 0.00914 0.00236
52 -0.08308 -0.04880 -0.03952 -0.02863 -0.04169 -0.00775
53 0.02524 -0.00873 -0.00001 0.00046 -0.00557 -0.00209
54 -0.02099 -0.01329 -0.01051 0.00328 -0.00596 -0.00185
55 -0.05414 0.01854 -0.01459 0.00480 0.00274 0.00488
56 0.06812 -0.06392 0.02834 -0.02945 -0.02560 -0.02134
57 0.00154 -0.01051 0.00018 -0.00099 -0.00559 -0.00072
58 0.01112 -0.02236 0.01917 -0.00353 -0.01067 -0.01739
59 -0.08462 0.05094 -0.03428 0.02002 0.01610 0.02038
60 -0.01439 0.00393 -0.00594 0.00616 0.00003 0.00293
61 -0.00412 -0.00158 -0.00498 0.00055 0.00590 -0.00053
62 -0.00370 -0.00187 -0.00631 0.00414 0.02720 -0.00269
63 -0.01010 -0.04815 -0.00523 0.00653 0.12197 -0.00879
64 -0.00871 0.01503 0.03045 0.00330 0.02508 0.00102
65 -0.00135 -0.07271 -0.05581 -0.01781 -0.00027 -0.00424
66 0.01240 -0.19200 -0.18734 -0.03094 0.02201 -0.01194
67 0.00530 -0.12372 -0.09596 -0.01634 -0.00005 -0.00341
68 0.02192 -0.00231 0.17435 -0.01415 -0.02347 0.05507
69 -0.01010 0.04288 -0.01198 0.00170 -0.12326 0.01651
43 44 45 46 47 48
Frequency 1054.69 1094.81 1156.11 1208.93 1226.50 1248.28
1 0.00993 0.02401 -0.02314 -0.05002 0.04275 -0.03817
2 0.01259 0.05278 -0.13950 0.07756 0.01581 0.02266
3 0.06225 -0.00152 0.03330 -0.01639 0.00938 -0.00521
4 0.06551 0.07973 0.01320 0.07461 0.07834 0.03486
5 -0.02702 0.00890 -0.13559 -0.10695 -0.02495 -0.02650
6 -0.00618 0.02728 -0.00266 0.01332 0.00285 0.00416
7 0.00732 -0.06024 0.04112 0.00105 -0.00936 0.03064
8 -0.00948 -0.02421 0.09198 -0.00576 0.00376 0.01419
9 0.00952 -0.06586 0.02339 0.01351 0.00309 -0.02343
10 -0.00874 0.00904 -0.00599 0.01501 -0.03532 0.00637
11 0.03160 -0.11821 -0.01551 0.04276 0.11879 -0.03513
12 -0.01572 0.03178 -0.00726 -0.01659 -0.02334 0.03860
13 -0.00405 0.03388 -0.02617 0.04650 -0.01095 -0.01521
14 0.00646 -0.01514 0.04423 -0.03257 -0.01823 0.00836
15 0.00972 -0.00503 -0.01543 0.01807 -0.00130 -0.00334
16 0.09688 -0.02338 -0.00214 -0.07399 -0.10802 0.02597
17 0.01977 -0.01053 -0.03656 0.05566 -0.08099 0.01038
18 0.00191 0.00243 0.00468 -0.02405 -0.01251 0.00437
19 -0.06600 -0.03319 0.02605 0.03661 -0.02362 0.02118
20 0.00106 -0.03213 0.07341 -0.02920 0.00062 -0.00988
21 -0.07955 -0.00509 -0.02251 0.00961 -0.00579 0.00154
22 0.12186 0.03284 -0.00964 -0.01572 0.02381 -0.01185
23 -0.10912 -0.13936 0.19521 0.02831 -0.07374 0.04267
24 0.23859 0.07704 -0.04069 -0.05780 0.05533 -0.03683
25 0.14154 0.06450 -0.03814 -0.09732 0.06123 -0.05879
26 -0.33041 -0.08116 0.03521 -0.02451 -0.04330 -0.00872
27 0.12979 0.02564 0.00110 0.00385 0.01938 0.00099
28 0.07991 0.03307 0.00201 -0.06917 0.01648 -0.03519
29 0.43618 0.06800 0.10283 -0.17190 0.03894 -0.07397
30 -0.01093 -0.03021 0.02137 0.07284 -0.03187 0.03887
31 -0.10531 0.23933 0.09189 -0.15780 0.15464 -0.10001
32 -0.19150 0.36376 0.26199 -0.36319 0.26077 -0.14575
33 -0.05286 0.10448 0.03247 0.00392 0.01641 -0.03720
34 -0.02889 -0.01667 -0.01580 0.02205 0.00438 -0.07270
35 0.01224 0.00337 0.01182 -0.00637 -0.00293 -0.00478
36 0.00738 0.00215 -0.00895 -0.00514 0.00022 -0.02494
37 -0.00140 0.00313 -0.00118 -0.00748 0.00347 0.00377
38 -0.01329 0.03584 0.00230 -0.00795 -0.00067 0.01117
39 0.00463 -0.01020 -0.00223 0.00233 -0.00062 -0.00694
40 -0.03545 0.00047 0.00924 -0.00723 -0.01496 -0.01504
41 -0.01752 -0.00049 0.00798 -0.00516 -0.00358 -0.00628
42 -0.00794 -0.00355 -0.00084 0.00529 -0.00636 -0.00374
43 -0.02037 -0.02630 -0.00021 -0.03442 -0.02494 0.04232
44 -0.02371 -0.02165 -0.01133 -0.02380 -0.01447 0.01658
45 -0.01676 -0.01546 -0.00279 -0.01765 -0.01317 0.01809
46 0.00631 0.00695 -0.00650 -0.01177 -0.00275 0.00820
47 0.02930 0.02130 0.03032 0.05971 0.02666 -0.00529
48 0.00954 0.00770 0.00996 0.01939 0.00902 0.00049
49 0.01523 -0.04391 0.00085 0.00999 0.03382 -0.00420
50 -0.00434 0.01754 -0.00447 -0.00316 -0.02464 0.00227
51 0.00390 -0.01346 0.00177 0.00277 0.01297 -0.00077
52 -0.01432 0.04139 0.00352 -0.00507 -0.03069 0.00128
53 -0.00221 0.00848 -0.00029 -0.00297 -0.01189 -0.00139
54 -0.00272 0.00707 0.00073 -0.00098 -0.00309 0.00217
55 0.00927 0.00024 0.00011 -0.00247 0.00900 0.00255
56 -0.03467 0.01895 0.00045 0.01238 0.05625 0.00262
57 -0.00427 0.00358 0.00049 0.00080 0.01134 0.00105
58 -0.03060 0.00573 -0.00389 0.02912 0.03850 0.00233
59 0.03727 -0.01177 -0.00133 -0.01620 -0.03106 -0.00003
60 0.00251 -0.00051 0.00026 -0.00049 -0.00007 0.00049
61 0.00189 -0.00781 -0.00507 0.00233 0.00186 -0.03681
62 0.00012 0.01297 -0.00269 0.00235 0.00176 0.02852
63 -0.00311 0.03721 -0.00604 -0.00388 -0.00112 0.02298
64 -0.00185 0.02444 0.00787 -0.00503 0.01113 0.09167
65 0.00200 -0.05740 -0.01377 -0.00147 -0.01733 -0.20327
66 0.01439 -0.15389 -0.05602 0.01357 -0.05952 -0.66140
67 0.00163 -0.18738 -0.05640 -0.15110 0.21144 0.26403
68 0.01573 0.24134 0.30285 0.32810 -0.32042 -0.11949
69 0.01242 -0.11291 -0.00767 -0.03542 0.17052 0.28591
49 50 51 52 53 54
Frequency 1304.61 1334.38 1360.60 1384.35 1411.85 1423.10
1 0.05439 0.00773 0.01140 0.05612 0.00224 -0.00617
2 -0.02181 0.00390 -0.05125 -0.06424 0.01517 -0.02624
3 0.00584 0.00193 0.00476 0.01883 -0.00961 -0.00138
4 -0.05869 -0.00856 -0.02909 0.01665 -0.00099 -0.01759
5 -0.02543 0.01876 0.07570 0.04186 -0.00995 0.00108
6 -0.01243 0.00368 0.01626 -0.00310 -0.00154 -0.00433
7 -0.01301 -0.00216 -0.00121 0.01584 0.00204 -0.02963
8 0.04798 -0.01261 -0.10358 -0.00012 0.00957 0.05962
9 -0.00881 -0.00663 -0.02391 0.02026 0.00480 -0.01010
10 0.01694 0.00088 0.04353 0.09604 -0.00194 0.02671
11 -0.01561 -0.02407 0.03422 -0.00253 -0.00920 -0.08252
12 0.02111 0.01101 0.00934 0.02309 0.00158 0.03029
13 -0.02141 0.01410 -0.01430 -0.00499 0.00216 -0.00753
14 -0.05275 0.03165 0.04654 0.08034 -0.00451 0.01636
15 0.00098 -0.00387 -0.00895 -0.01467 0.00142 -0.00343
16 -0.01298 -0.04687 -0.00888 -0.09780 -0.00044 0.04481
17 0.08049 -0.04156 -0.04605 -0.04106 0.00779 0.03197
18 -0.01078 -0.00481 0.00481 -0.01442 -0.00013 0.00633
19 -0.01438 -0.00825 -0.01297 -0.02607 -0.01188 0.00731
20 0.01039 -0.00150 0.00825 0.01866 -0.11147 0.03314
21 -0.00186 -0.00056 -0.00455 -0.00419 -0.00833 -0.00648
22 0.03213 0.00250 0.00859 0.00366 0.03432 0.04756
23 -0.05519 -0.05367 0.04262 0.02432 0.41828 -0.09143
24 0.05365 -0.00075 0.04497 0.04434 0.29626 0.02173
25 0.05413 -0.00989 0.05614 0.12331 0.13139 -0.01740
26 0.02693 -0.01259 0.04625 -0.02008 0.49021 -0.03189
27 -0.00988 0.00652 -0.02387 0.02086 -0.34247 0.03112
28 0.00970 0.02319 0.01117 0.04798 0.00218 -0.07564
29 0.04539 0.05538 0.05412 0.03392 0.34082 -0.09950
30 -0.01370 -0.01149 -0.01455 -0.09474 0.23051 0.03126
31 0.03162 -0.05905 -0.08030 -0.23228 -0.00247 -0.06248
32 0.01055 -0.07302 -0.05788 -0.26541 -0.01330 -0.07615
33 -0.02353 0.01011 -0.02654 -0.01827 0.00067 -0.01528
34 0.11200 0.06104 0.03468 0.00287 0.00896 0.07666
35 -0.04640 -0.02908 0.00067 -0.00775 -0.00237 -0.01278
36 0.01060 0.00633 0.01282 0.00218 0.00143 0.01798
37 -0.00746 0.00313 0.00366 -0.00294 0.00044 0.01428
38 -0.09025 0.09659 -0.01907 -0.02265 0.02345 0.11685
39 0.02160 -0.02485 0.00441 0.00505 -0.00578 -0.02682
40 0.01083 0.14017 -0.05009 0.00453 -0.01291 -0.10363
41 0.01524 0.04473 -0.02241 -0.00394 -0.00208 -0.03720
42 0.00941 0.02442 -0.01191 -0.00063 -0.00167 -0.01967
43 -0.05518 -0.03362 -0.01942 -0.00518 -0.00490 -0.04129
44 -0.02056 -0.01177 -0.00468 -0.00201 -0.00210 -0.01696
45 -0.02352 -0.01416 -0.00773 -0.00327 -0.00222 -0.01752
46 -0.02301 -0.01135 -0.00045 0.00091 -0.00218 -0.01149
47 0.05599 0.02928 -0.00820 0.00059 0.00505 0.02177
48 0.01655 0.00848 -0.00370 0.00003 0.00164 0.00435
49 -0.04854 0.04073 -0.01014 -0.01470 0.00927 0.03345
50 0.04312 -0.03769 0.01004 0.01571 -0.00890 -0.03406
51 -0.01998 0.01714 -0.00442 -0.00679 0.00407 0.01511
52 0.05568 -0.04680 -0.00411 0.00139 -0.00890 -0.04794
53 0.03752 -0.03459 -0.00263 0.00017 -0.00704 -0.03802
54 0.00123 0.00005 0.00019 0.00055 0.00008 0.00052
55 -0.00793 -0.02256 0.01210 0.00287 0.00129 0.01669
56 -0.02477 -0.06445 0.03903 0.01971 0.00456 0.04500
57 -0.00638 -0.01561 0.00896 0.00341 0.00124 0.01063
58 -0.00044 -0.07457 0.02984 0.01400 0.00787 0.04961
59 0.00350 0.03815 -0.01589 -0.00864 -0.00426 -0.02352
60 -0.00060 -0.00199 0.00123 0.00075 0.00020 0.00250
61 -0.00438 -0.00193 0.01016 -0.02764 -0.00288 0.00191
62 0.00670 0.00379 0.00928 0.00787 -0.00033 -0.00855
63 -0.00136 -0.00375 -0.02210 0.02527 0.00169 -0.00616
64 0.01052 0.01089 0.00240 0.02217 0.00154 -0.00864
65 -0.05908 -0.03372 -0.02247 -0.07273 -0.00615 0.01799
66 -0.15112 -0.10018 -0.05000 -0.22087 -0.01967 0.04534
67 0.16518 0.07127 0.04800 -0.19884 -0.00768 0.05495
68 -0.14174 0.07015 0.51999 -0.14995 -0.04877 -0.16259
69 0.17595 0.16472 0.45839 -0.44730 -0.04964 -0.00691
55 56 57 58 59 60
Frequency 1430.73 1456.57 1467.81 1499.65 1535.63 1563.36
1 -0.03191 -0.05079 -0.00060 0.08219 0.10778 0.06603
2 0.04516 -0.02818 0.00578 -0.08108 0.06844 0.00581
3 -0.02246 0.00107 0.01122 0.01429 0.01598 0.01048
4 -0.05052 0.06260 -0.03774 -0.00783 -0.08758 -0.05109
5 0.01594 0.05285 0.01367 0.03365 -0.06291 -0.03861
6 -0.00787 0.00774 -0.00607 0.00121 -0.01210 -0.01184
7 0.07569 -0.00361 0.06750 0.03625 -0.01822 0.02790
8 -0.04701 -0.00588 -0.04831 -0.04802 0.02082 -0.01499
9 0.04481 0.00261 0.03356 0.01381 -0.01190 0.01139
10 -0.02260 -0.00426 -0.05316 -0.03934 0.05640 0.00547
11 0.05282 0.00198 0.02214 0.00594 -0.00097 0.00908
12 -0.02305 -0.00082 -0.02121 -0.01323 0.01543 0.00051
13 -0.01771 0.00167 0.00114 0.01162 -0.02758 -0.00611
14 0.00717 0.00850 -0.05003 -0.05822 -0.00150 -0.03399
15 -0.00386 -0.00066 0.00792 0.01168 -0.00765 0.00322
16 0.07853 0.01404 0.02295 -0.06200 -0.00822 -0.02799
17 -0.07427 -0.00928 0.04750 0.11045 -0.02132 0.05762
18 0.02350 0.00433 -0.00328 -0.02222 0.00003 -0.00932
19 0.01628 0.03572 -0.02244 0.00127 -0.00811 0.00283
20 0.01130 -0.03162 -0.02061 0.02821 -0.03107 -0.00431
21 -0.01350 0.02516 0.03217 -0.02099 0.01929 0.00154
22 0.11593 -0.19958 -0.18852 0.11164 -0.11809 -0.01733
23 -0.23258 -0.06264 0.33895 -0.26148 -0.05634 -0.08008
24 0.09245 -0.43444 -0.16686 0.08169 -0.21296 -0.06495
25 -0.15243 -0.49018 0.26298 -0.16319 -0.15499 -0.11372
26 0.06323 0.03282 -0.13021 0.06213 -0.03088 0.00390
27 -0.04026 -0.02309 0.08945 -0.03718 0.01390 -0.00458
28 -0.18483 0.19211 0.28600 -0.13281 0.16893 0.00959
29 -0.05052 0.45669 -0.03331 0.10530 0.25045 0.09595
30 0.22374 0.06069 -0.39859 0.20851 -0.07018 0.04466
31 0.07724 -0.00729 0.09703 0.05378 -0.03725 0.03394
32 0.16238 -0.00636 0.09510 -0.00413 -0.00723 0.02424
33 -0.00218 -0.00278 0.00907 0.00651 -0.00519 0.00303
34 0.05147 0.03972 0.03239 -0.05115 -0.05011 0.01313
35 -0.06962 0.01891 -0.01598 -0.01874 -0.09406 0.10150
36 -0.01185 0.02401 0.00320 -0.01930 -0.05059 0.03594
37 -0.00769 0.00102 -0.01593 -0.01568 0.02918 -0.06864
38 -0.01134 -0.01516 0.03979 0.04166 0.02044 0.02054
39 0.00216 0.00445 -0.01153 -0.01210 -0.00006 -0.01880
40 -0.00776 -0.02128 -0.03724 -0.03225 -0.01250 0.04443
41 -0.02647 0.02453 0.02723 0.07555 -0.02841 -0.13354
42 -0.01021 0.00049 0.00195 0.01141 -0.00784 -0.01263
43 -0.01023 -0.03555 -0.01060 0.02933 0.05142 -0.01517
44 0.00223 -0.01726 -0.00229 0.01643 0.03256 -0.01843
45 -0.00301 -0.01668 -0.00427 0.01298 0.02613 -0.01026
46 -0.01417 -0.00241 -0.00628 0.00525 -0.00515 0.00640
47 0.05062 -0.00488 0.01304 -0.00257 0.04705 -0.05855
48 0.01583 -0.00408 0.00299 0.00131 0.01753 -0.01905
49 0.00598 -0.00646 0.02719 0.02441 -0.00542 0.03462
50 -0.00483 0.00582 -0.02357 -0.02033 0.00150 -0.02209
51 0.00223 -0.00296 0.01096 0.00973 -0.00119 0.01285
52 0.00200 0.00526 -0.00743 -0.00658 -0.02385 0.02316
53 0.00217 0.00470 -0.00699 -0.00669 -0.01540 0.00710
54 -0.00010 -0.00019 0.00015 0.00023 -0.00070 0.00279
55 0.00590 0.00081 0.00114 -0.00726 0.00577 0.00396
56 0.01950 -0.01002 -0.01445 -0.04262 0.02500 0.06452
57 0.00555 -0.00158 -0.00301 -0.00924 0.00481 0.01192
58 -0.01448 0.01446 0.02317 0.04067 0.00114 -0.03991
59 0.00956 -0.01086 -0.01488 -0.02907 0.00275 0.04032
60 0.00009 0.00046 0.00048 0.00040 0.00105 -0.00033
61 -0.02458 -0.00384 -0.01834 -0.00601 0.00656 -0.00835
62 0.01099 -0.00148 0.00984 0.00618 -0.00118 0.00855
63 0.01483 0.00148 0.00899 0.00284 -0.00318 0.00503
64 0.02812 0.00355 0.02246 0.00894 -0.00686 0.00348
65 -0.07357 -0.01764 -0.06773 -0.01856 0.04373 -0.05598
66 -0.24456 -0.04929 -0.21088 -0.05949 0.10971 -0.12592
67 -0.15494 0.00335 -0.08021 -0.04758 -0.01882 -0.01524
68 0.06557 -0.10077 0.08101 0.09945 0.09364 0.04675
69 -0.27871 -0.05088 -0.13892 -0.03210 0.04221 -0.02364
61 62 63 64 65 66
Frequency 1590.65 1595.29 1680.58 3070.99 3077.29 3144.53
1 -0.03549 -0.03452 0.05554 -0.00018 -0.00069 -0.00015
2 -0.05676 -0.06837 0.02094 0.00037 0.00037 0.00088
3 0.00089 0.00082 0.00821 -0.00031 -0.00026 0.00069
4 0.04903 0.04624 -0.05122 0.00094 0.00055 0.00010
5 0.05919 0.05163 -0.02606 -0.00022 -0.00009 -0.00001
6 0.01099 0.00926 -0.00932 0.00036 -0.00026 0.00005
7 -0.01560 0.00683 0.03690 0.05827 -0.03007 -0.00041
8 -0.00229 -0.01543 0.00551 0.02150 -0.01103 -0.00013
9 -0.01021 0.00602 0.01026 -0.03294 0.01726 0.00031
10 -0.05151 -0.02314 -0.16524 -0.00008 -0.00007 -0.00013
11 -0.03041 0.01667 -0.06076 0.00049 -0.00020 -0.00012
12 -0.00849 -0.01045 -0.03534 0.00011 -0.00012 -0.00001
13 0.05523 -0.00348 0.13300 -0.00021 0.00148 0.00074
14 0.03893 -0.05443 0.10776 -0.00005 -0.00166 -0.00029
15 0.00810 0.00774 0.01793 -0.00029 0.00080 0.00031
16 -0.01158 -0.01581 -0.02851 -0.00023 -0.00053 -0.00014
17 0.02464 0.08019 -0.02591 0.00000 0.00011 -0.00016
18 -0.00361 -0.00967 -0.00356 -0.00001 -0.00025 -0.00019
19 0.00115 0.00459 -0.00576 -0.00265 -0.00338 -0.02359
20 0.00671 0.00964 -0.00294 -0.02304 -0.04441 0.00471
21 0.00313 0.00043 -0.00009 -0.00587 -0.01180 0.08174
22 -0.02472 -0.00834 -0.00271 0.19149 0.35513 0.56831
23 0.07034 0.05404 -0.04242 0.03800 0.06979 0.12588
24 -0.02318 -0.00721 -0.01229 -0.10086 -0.18728 -0.27061
25 0.02644 0.01580 -0.02422 -0.00254 -0.00438 -0.00249
26 0.01339 0.01926 -0.00705 0.16665 0.32620 -0.31494
27 -0.00372 -0.00725 0.00461 0.29058 0.56702 -0.51626
28 0.03423 0.00601 0.01029 -0.15716 -0.31020 -0.28266
29 0.01286 -0.00366 0.04087 0.06164 0.12218 0.11775
30 -0.04122 -0.01213 0.00198 -0.11588 -0.22855 -0.18476
31 0.00067 0.06070 -0.01297 0.00350 -0.01685 -0.00620
32 -0.05593 0.03044 -0.14713 -0.00170 0.01246 0.00426
33 0.00884 0.01018 0.02372 -0.00009 -0.00587 -0.00270
34 -0.02104 -0.00902 0.01486 0.00035 -0.00038 -0.00011
35 -0.10924 -0.04017 0.01920 0.00137 -0.00034 0.00044
36 -0.03952 -0.01299 0.00794 0.00053 -0.00074 -0.00009
37 -0.12016 0.14669 0.05850 0.00209 -0.00114 -0.00002
38 -0.01005 0.00575 -0.02215 0.00029 0.00002 0.00008
39 -0.02226 0.02946 0.01800 0.00043 -0.00046 -0.00005
40 0.01484 0.04559 -0.02110 0.00044 -0.00004 0.00020
41 -0.07481 -0.09986 -0.01136 0.00022 -0.00013 0.00030
42 -0.00754 -0.00681 -0.00372 0.00018 0.00003 -0.00004
43 0.01950 0.00360 -0.00539 -0.00044 0.00030 -0.00003
44 0.02227 0.00728 -0.00531 -0.00056 0.00046 -0.00011
45 0.01212 0.00297 -0.00268 -0.00001 0.00015 0.00007
46 -0.00518 -0.00022 -0.00132 0.00005 0.00019 0.00023
47 0.05941 0.02115 -0.00913 -0.00029 0.00027 -0.00010
48 0.01937 0.00644 -0.00308 -0.00022 0.00023 -0.00020
49 0.04145 -0.05120 -0.02925 -0.00039 0.00029 0.00002
50 -0.02217 0.02594 0.01455 0.00004 -0.00015 -0.00002
51 0.01462 -0.01753 -0.01015 -0.00018 0.00016 0.00001
52 0.06358 -0.06731 -0.00796 -0.00117 0.00084 0.00003
53 0.03080 -0.02908 0.00476 -0.00005 0.00002 -0.00001
54 0.00525 -0.00635 -0.00295 -0.00008 0.00009 0.00001
55 0.00316 -0.00051 0.00391 -0.00024 -0.00012 -0.00015
56 0.03673 0.04090 0.01198 -0.00025 0.00037 -0.00002
57 0.00663 0.00636 0.00205 -0.00010 0.00001 -0.00038
58 -0.01561 -0.03400 0.01010 -0.00030 0.00009 -0.00006
59 0.01759 0.03262 -0.00659 0.00019 0.00009 -0.00002
60 0.00028 0.00012 0.00076 -0.00006 -0.00005 0.00012
61 0.00933 -0.00322 -0.00092 -0.00012 0.00006 -0.00003
62 -0.00491 -0.00088 0.00010 0.00010 0.00004 0.00002
63 -0.00487 0.00003 0.00388 -0.00114 0.00042 -0.00005
64 -0.00686 0.00509 0.00675 0.00009 0.00263 0.00073
65 0.04600 -0.00019 -0.00853 -0.00326 0.00240 0.00000
66 0.11765 -0.01603 -0.03254 -0.00391 0.00551 0.00056
67 0.04123 -0.01847 0.05850 -0.69935 0.36185 0.00467
68 -0.07374 -0.00227 -0.00951 -0.26209 0.13432 0.00137
69 0.06495 -0.04223 0.03182 0.40759 -0.21014 -0.00282
67 68 69
Frequency 3180.53 3250.71 3813.90
1 0.00091 -0.00027 -0.00010
2 0.00041 0.00001 -0.00016
3 0.00010 -0.00022 -0.00006
4 0.00016 -0.00010 0.00043
5 -0.00054 -0.00023 -0.00005
6 -0.00037 0.00000 -0.00012
7 0.00039 -0.00060 0.00144
8 0.00016 -0.00028 -0.00053
9 -0.00028 0.00073 0.00040
10 0.00009 0.00395 -0.00008
11 -0.00001 0.00194 0.00005
12 0.00006 0.00076 0.00010
13 -0.00146 -0.06709 -0.00004
14 0.00092 0.04088 0.00020
15 -0.00055 -0.02573 -0.00001
16 -0.00007 -0.00021 0.00011
17 0.00040 -0.00290 -0.00013
18 0.00040 0.00028 -0.00003
19 0.08527 -0.00199 -0.00002
20 -0.00701 -0.00060 -0.00010
21 0.02375 -0.00001 0.00009
22 -0.47206 0.02224 0.00116
23 -0.10223 0.00459 0.00007
24 0.24678 -0.01138 -0.00054
25 0.02386 -0.00056 0.00003
26 -0.06683 0.00566 0.00077
27 -0.10570 0.00994 0.00127
28 -0.58828 0.00327 -0.00185
29 0.24534 -0.00154 0.00084
30 -0.42564 0.00238 -0.00120
31 0.01564 0.76365 0.00115
32 -0.01048 -0.48909 -0.00081
33 0.00598 0.29502 0.00038
34 -0.00010 -0.00004 -0.00210
35 0.00010 -0.00002 -0.00106
36 -0.00055 0.00008 -0.00069
37 0.00001 -0.00106 0.00034
38 0.00003 0.00037 0.00011
39 0.00000 -0.00045 0.00010
40 -0.00008 -0.00057 -0.00003
41 0.00030 0.00082 0.00019
42 0.00009 0.00006 0.00003
43 0.00011 -0.00003 0.00150
44 0.00004 0.00003 0.00035
45 0.00023 0.00003 0.00050
46 0.00033 -0.00003 0.00021
47 0.00025 0.00004 0.00066
48 -0.00009 -0.00004 0.00026
49 0.00000 0.00077 -0.00006
50 0.00002 0.00027 0.00001
51 -0.00001 0.00023 -0.00002
52 -0.00005 0.00018 -0.00021
53 -0.00002 -0.00017 -0.00007
54 0.00000 0.00004 -0.00006
55 0.00021 0.00015 -0.00002
56 -0.00031 -0.00001 -0.00012
57 0.00013 -0.00004 -0.00002
58 0.00014 -0.00026 0.00006
59 -0.00017 -0.00080 -0.00004
60 -0.00007 0.00002 0.00001
61 -0.00004 0.00011 0.05360
62 -0.00001 0.00002 -0.01998
63 -0.00001 -0.00006 0.01675
64 0.00085 0.00133 -0.87179
65 -0.00004 -0.00005 0.32223
66 0.00073 0.00176 -0.26793
67 -0.00606 0.01149 -0.00095
68 -0.00207 0.00384 -0.00019
69 0.00326 -0.00640 -0.00527
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -95.806 || -0.076 0.026 -0.105
2 -34.002 || -0.079 -0.088 -0.025
3 -10.839 || 0.075 -0.105 -0.159
4 25.339 || -0.170 -0.069 0.114
5 32.063 || -0.096 0.054 -0.145
6 51.746 || 0.081 -0.148 0.104
7 66.881 || -0.019 -0.149 -0.028
8 80.308 || -0.067 -0.202 -0.089
9 99.429 || -0.192 0.058 0.202
10 107.120 || -0.042 0.093 0.382
11 120.763 || 0.044 -0.291 -0.006
12 132.338 || 0.021 0.171 -0.120
13 167.149 || -0.094 -0.025 0.072
14 206.398 || -0.058 -0.163 -0.059
15 217.200 || -0.175 -0.143 0.100
16 230.758 || 0.157 -0.225 0.049
17 250.718 || 0.199 -0.119 0.388
18 325.713 || -0.071 -0.315 -0.152
19 343.593 || 0.169 0.034 0.020
20 349.360 || 0.042 0.136 0.016
21 388.567 || 0.040 -0.380 -0.374
22 391.046 || 0.031 -0.065 -0.137
23 428.940 || -0.319 -0.011 -0.044
24 469.286 || -0.502 -0.150 -0.171
25 483.515 || -0.713 -1.248 0.112
26 513.086 || 0.232 0.466 0.056
27 531.803 || 0.052 -0.034 0.100
28 595.394 || 0.316 0.115 0.320
29 660.888 || 0.308 0.294 0.286
30 696.177 || 0.187 -0.721 -0.001
31 724.557 || -0.224 -0.204 0.044
32 751.588 || -0.084 0.079 0.009
33 791.500 || 0.499 -0.103 -0.526
34 802.360 || -0.217 0.457 -0.129
35 810.932 || -0.307 -0.178 -0.191
36 826.769 || -0.214 0.050 -0.023
37 843.468 || 0.189 -0.275 0.249
38 942.390 || -0.176 -0.233 0.162
39 943.708 || -0.234 -0.113 -0.245
40 978.402 || -0.542 -0.757 0.334
41 1018.958 || 0.128 1.110 1.308
42 1043.880 || -0.968 0.425 -0.210
43 1054.689 || -1.367 -0.506 -0.069
44 1094.808 || -0.444 1.121 -0.938
45 1156.109 || 0.147 1.005 0.158
46 1208.933 || -0.219 -0.986 0.043
47 1226.502 || 0.205 -0.140 -0.019
48 1248.284 || -2.910 -0.226 -2.022
49 1304.609 || 3.641 -4.680 0.965
50 1334.378 || 5.141 3.300 0.123
51 1360.595 || -0.757 -1.442 -0.202
52 1384.351 || -0.527 1.192 0.117
53 1411.847 || -0.023 0.742 0.027
54 1423.102 || 0.625 -1.216 0.382
55 1430.728 || -0.322 1.468 0.343
56 1456.573 || -0.997 0.695 -0.096
57 1467.806 || -0.266 -0.315 0.466
58 1499.653 || -0.278 0.131 0.002
59 1535.628 || 0.879 -1.797 -0.377
60 1563.358 || 0.577 -0.961 0.075
61 1590.654 || -1.550 -1.320 -0.943
62 1595.292 || 1.780 -2.310 -0.089
63 1680.584 || 1.709 1.618 0.258
64 3070.994 || 0.119 -0.301 -0.402
65 3077.293 || 0.260 -0.120 0.452
66 3144.528 || -0.174 -0.241 0.534
67 3180.534 || 0.400 -0.154 0.158
68 3250.710 || 0.686 0.074 0.148
69 3813.898 || -0.599 0.511 -0.188
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -95.806 || 0.000765 0.018 0.746 0.085
2 -34.002 || 0.000632 0.015 0.616 0.070
3 -10.839 || 0.001811 0.042 1.766 0.202
4 25.339 || 0.002026 0.047 1.975 0.226
5 32.063 || 0.001439 0.033 1.403 0.160
6 51.746 || 0.001696 0.039 1.654 0.189
7 66.881 || 0.001013 0.023 0.987 0.113
8 80.308 || 0.002304 0.053 2.246 0.257
9 99.429 || 0.003499 0.081 3.411 0.390
10 107.120 || 0.006767 0.156 6.597 0.755
11 120.763 || 0.003765 0.087 3.670 0.420
12 132.338 || 0.001912 0.044 1.864 0.213
13 167.149 || 0.000639 0.015 0.623 0.071
14 206.398 || 0.001449 0.033 1.412 0.162
15 217.200 || 0.002644 0.061 2.578 0.295
16 230.758 || 0.003369 0.078 3.285 0.376
17 250.718 || 0.008844 0.204 8.622 0.986
18 325.713 || 0.005523 0.127 5.384 0.616
19 343.593 || 0.001307 0.030 1.274 0.146
20 349.360 || 0.000888 0.020 0.866 0.099
21 388.567 || 0.012401 0.286 12.089 1.383
22 391.046 || 0.001032 0.024 1.006 0.115
23 428.940 || 0.004493 0.104 4.380 0.501
24 469.286 || 0.013182 0.304 12.851 1.470
25 483.515 || 0.090108 2.079 87.841 10.048
26 513.086 || 0.011896 0.274 11.597 1.326
27 531.803 || 0.000599 0.014 0.584 0.067
28 595.394 || 0.009346 0.216 9.111 1.042
29 660.888 || 0.011388 0.263 11.101 1.270
30 696.177 || 0.024026 0.554 23.422 2.679
31 724.557 || 0.004066 0.094 3.964 0.453
32 751.588 || 0.000585 0.013 0.570 0.065
33 791.500 || 0.023230 0.536 22.646 2.590
34 802.360 || 0.011834 0.273 11.537 1.320
35 810.932 || 0.007049 0.163 6.872 0.786
36 826.769 || 0.002109 0.049 2.056 0.235
37 843.468 || 0.007516 0.173 7.327 0.838
38 942.390 || 0.004819 0.111 4.698 0.537
39 943.708 || 0.005531 0.128 5.392 0.617
40 978.402 || 0.042402 0.978 41.336 4.728
41 1018.958 || 0.128337 2.961 125.109 14.311
42 1043.880 || 0.050346 1.162 49.080 5.614
43 1054.689 || 0.092285 2.129 89.964 10.291
44 1094.808 || 0.101123 2.333 98.579 11.276
45 1156.109 || 0.045817 1.057 44.665 5.109
46 1208.933 || 0.044255 1.021 43.142 4.935
47 1226.502 || 0.002691 0.062 2.623 0.300
48 1248.284 || 0.546486 12.608 532.742 60.938
49 1304.609 || 1.564315 36.090 1524.972 174.434
50 1334.378 || 1.618375 37.337 1577.673 180.462
51 1360.595 || 0.116708 2.693 113.773 13.014
52 1384.351 || 0.074240 1.713 72.373 8.278
53 1411.847 || 0.023922 0.552 23.320 2.667
54 1423.102 || 0.087295 2.014 85.100 9.734
55 1430.728 || 0.102993 2.376 100.403 11.485
56 1456.573 || 0.064395 1.486 62.775 7.181
57 1467.806 || 0.016783 0.387 16.361 1.871
58 1499.653 || 0.004102 0.095 3.999 0.457
59 1535.628 || 0.179676 4.145 175.157 20.035
60 1563.358 || 0.054712 1.262 53.336 6.101
61 1590.654 || 0.218159 5.033 212.672 24.326
62 1595.292 || 0.368949 8.512 359.670 41.141
63 1680.584 || 0.242874 5.603 236.765 27.082
64 3070.994 || 0.011542 0.266 11.251 1.287
65 3077.293 || 0.012427 0.287 12.114 1.386
66 3144.528 || 0.016165 0.373 15.758 1.803
67 3180.534 || 0.009051 0.209 8.824 1.009
68 3250.710 || 0.021554 0.497 21.012 2.403
69 3813.898 || 0.028413 0.656 27.698 3.168
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.9246D-33
(should be close to zero!)
From the projected analysis
The Zero-Point Energy (Kcal/mol) = 95.63826613
center of mass
--------------
x = 0.05734452 y = -0.02544655 z = 0.03532605
moments of inertia (a.u.)
------------------
3799.718327985197 -132.728121257629 -667.639172446633
-132.728121257629 3567.558499711085 194.497981755355
-667.639172446633 194.497981755355 6617.965451434256
Rotational Constants
--------------------
A= 0.017191 cm-1 ( 0.024733 K)
B= 0.016269 cm-1 ( 0.023407 K)
C= 0.008875 cm-1 ( 0.012769 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 95.564 kcal/mol ( 0.152291 au)
Thermal correction to Energy = 104.530 kcal/mol ( 0.166579 au)
Thermal correction to Enthalpy = 105.122 kcal/mol ( 0.167523 au)
Total Entropy = 119.524 cal/mol-K
- Translational = 42.358 cal/mol-K (mol. weight = 244.0205)
- Rotational = 32.826 cal/mol-K (symmetry # = 1)
- Vibrational = 44.340 cal/mol-K
Cv (constant volume heat capacity) = 53.042 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 47.083 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 -0.00834 0.00277 0.00840 -0.04647 -0.00130 0.05331
2 0.03389 0.00216 0.00990 0.01228 0.05055 0.01284
3 0.04569 -0.04605 -0.01786 0.01189 -0.03058 0.01857
4 -0.01433 -0.00102 0.00552 -0.03215 0.00068 0.05604
5 0.04234 0.00070 0.01312 -0.01363 0.04960 0.00787
6 0.05629 -0.00744 -0.00886 0.01355 -0.04274 0.01900
7 -0.02553 -0.00538 -0.00208 -0.00047 0.00367 0.06232
8 0.04452 -0.00105 0.00950 -0.01702 0.04977 0.00760
9 0.04641 0.01245 0.03110 0.01602 -0.04694 0.01585
10 -0.02242 0.00876 -0.01049 0.01426 -0.00056 0.06620
11 0.03289 0.00475 0.01738 0.00950 0.04994 0.01165
12 0.02512 -0.01149 0.05943 0.01654 -0.03743 0.01234
13 -0.01590 0.01399 -0.00826 0.00071 -0.00300 0.06371
14 0.02418 0.00681 0.01585 0.03491 0.05075 0.01636
15 0.01462 -0.04899 0.05117 0.01494 -0.02559 0.01188
16 -0.00956 0.00990 0.00137 -0.02914 -0.00297 0.05731
17 0.02477 0.00506 0.01072 0.03707 0.05118 0.01723
18 0.02419 -0.06702 0.01352 0.01264 -0.02187 0.01487
19 -0.00262 -0.00351 0.01919 -0.07811 -0.00060 0.04641
20 0.03510 -0.00050 0.00239 0.01447 0.05115 0.01393
21 0.05581 -0.06516 -0.05771 0.00944 -0.02662 0.02174
22 -0.00775 -0.01613 0.02436 -0.08293 0.00356 0.04467
23 0.03319 -0.00582 -0.01671 0.03396 0.05306 0.01922
24 0.04494 -0.09220 -0.05606 0.00864 -0.01765 0.02067
25 0.01321 0.02096 0.01502 -0.08957 -0.00963 0.04549
26 0.02769 0.00964 0.02837 0.01586 0.04932 0.01177
27 0.06032 -0.07103 -0.07318 0.00855 -0.02560 0.02302
28 -0.00842 -0.01917 0.02616 -0.08607 0.00447 0.04384
29 0.04492 -0.00696 -0.00931 -0.00420 0.05148 0.01166
30 0.06966 -0.04746 -0.07428 0.00926 -0.03340 0.02391
31 -0.01485 0.02267 -0.01428 0.01278 -0.00545 0.06671
32 0.01628 0.01037 0.01996 0.05386 0.05098 0.01940
33 -0.00124 -0.06541 0.07349 0.01543 -0.01890 0.00920
34 -0.01212 -0.00479 0.01079 -0.04684 0.00130 0.05279
35 0.05098 -0.00080 0.01643 -0.04015 0.04863 0.00279
36 0.07804 0.01720 -0.03764 0.01304 -0.05251 0.02258
37 -0.02674 0.01677 -0.02131 0.04411 -0.00194 0.07283
38 0.03103 0.00812 0.02659 0.00785 0.04923 0.01049
39 0.01541 0.00617 0.09709 0.01883 -0.04104 0.00934
40 -0.00315 0.01613 0.00269 -0.04051 -0.00567 0.05533
41 0.01500 0.00753 0.00953 0.06513 0.05204 0.02240
42 0.01128 -0.10659 0.00902 0.01115 -0.00913 0.01398
43 -0.02256 -0.01775 0.01094 -0.03349 0.00642 0.05478
44 0.06066 -0.00609 0.00838 -0.06114 0.04863 -0.00024
45 0.08552 0.04870 -0.02760 0.01452 -0.06227 0.02268
46 0.00005 0.00534 0.01465 -0.07145 -0.00336 0.04830
47 0.04873 0.00338 0.02790 -0.04239 0.04775 0.00132
48 0.08904 0.00813 -0.07082 0.01123 -0.05146 0.02545
49 -0.02579 0.02589 -0.02778 0.05732 -0.00450 0.07610
50 0.02212 0.01186 0.03031 0.02993 0.04957 0.01412
51 -0.00279 -0.01344 0.12204 0.01933 -0.03314 0.00630
52 -0.03107 0.01448 -0.02375 0.05525 -0.00063 0.07500
53 0.03844 0.00727 0.03083 -0.01593 0.04827 0.00581
54 0.02593 0.04067 0.10271 0.02021 -0.05204 0.00996
55 0.00722 0.02222 0.00805 -0.06611 -0.00897 0.05040
56 0.01237 0.01001 0.01512 0.06832 0.05173 0.02245
57 0.01909 -0.12304 -0.02322 0.00914 -0.00560 0.01650
58 -0.00795 0.01588 -0.00188 -0.02399 -0.00481 0.05872
59 0.00923 0.00738 0.00358 0.08563 0.05304 0.02664
60 -0.00759 -0.12323 0.03809 0.01193 -0.00197 0.01064
61 -0.04602 -0.04131 0.00677 0.00666 0.01647 0.06167
62 0.05639 -0.01595 -0.02772 -0.02250 0.05229 0.01007
63 0.04554 0.02036 0.03997 0.01668 -0.04902 0.01527
64 -0.04714 -0.04751 0.01070 -0.00067 0.01829 0.05979
65 0.06358 -0.01847 -0.02913 -0.04146 0.05187 0.00679
66 0.05975 0.03936 0.02366 0.01656 -0.05621 0.01747
67 -0.02044 0.00863 -0.00841 0.00700 -0.00085 0.06469
68 0.04564 0.00484 0.02971 -0.03513 0.04782 0.00246
69 0.05552 0.03925 0.03332 0.01699 -0.05562 0.01654
7 8 9 10 11 12
P.Frequency 57.98 76.57 96.29 107.85 115.75 132.05
1 0.01071 0.00100 -0.00428 -0.01313 -0.00756 0.00275
2 -0.00456 0.00220 0.00836 0.01535 -0.01127 0.00605
3 -0.02654 -0.01523 0.02219 0.04837 -0.00474 -0.02349
4 0.00424 0.00032 -0.00036 -0.01419 -0.00775 0.00425
5 0.00210 0.00045 0.00566 0.01582 -0.00570 0.00295
6 -0.00336 0.00086 0.00096 0.03437 -0.00083 -0.05011
7 -0.01772 0.00069 0.00170 -0.01902 -0.02705 -0.01039
8 -0.00233 0.00221 0.00473 0.00807 -0.01194 -0.00152
9 0.04398 -0.00479 0.01064 0.05753 0.01637 -0.04292
10 0.00531 -0.00238 -0.00033 -0.01099 -0.00951 0.00943
11 -0.00455 0.00399 0.00561 0.00922 -0.00748 0.00077
12 -0.00633 0.00154 0.01201 0.04381 0.00167 -0.07989
13 0.00605 -0.00858 0.00199 -0.01698 -0.00766 0.00869
14 -0.00343 0.00630 0.00270 0.01268 -0.00439 0.00141
15 -0.01172 0.02295 0.00091 0.04568 -0.01270 -0.09133
16 0.00442 0.00063 -0.00009 -0.01427 -0.00541 0.01231
17 -0.00147 0.00459 0.00630 0.01216 -0.00740 0.00155
18 0.00147 0.00507 0.01074 0.04776 -0.00751 -0.06110
19 0.02801 -0.00933 -0.01697 -0.00648 -0.00315 -0.00752
20 -0.01612 -0.00147 0.01746 0.01907 -0.01496 0.02582
21 -0.09098 -0.04408 0.06871 0.07465 -0.02241 0.09120
22 0.04372 -0.03587 -0.02345 0.00231 -0.01753 0.00492
23 -0.04655 -0.01562 0.04355 0.02931 -0.03358 0.07826
24 -0.07363 -0.10302 0.06807 0.09801 -0.06000 0.14066
25 -0.00002 0.05234 -0.01040 -0.02086 0.03970 -0.04405
26 0.03119 0.01487 -0.01757 -0.00325 -0.00609 -0.05411
27 -0.11984 -0.05300 0.09036 0.08903 -0.02882 0.13975
28 0.04877 -0.04276 -0.02682 0.00194 -0.01646 0.00399
29 -0.04218 -0.00752 0.03449 0.03562 -0.01014 0.06693
30 -0.13575 -0.00108 0.09306 0.07411 -0.00092 0.10024
31 0.01026 -0.01389 0.00810 -0.01277 -0.00725 0.00353
32 -0.00705 0.00881 0.00321 0.00963 -0.01070 -0.00286
33 -0.02753 0.03904 -0.01280 0.02700 -0.02448 -0.08846
34 0.01245 -0.00387 -0.00273 -0.00873 0.01170 -0.00684
35 0.01375 -0.00156 -0.00195 0.01288 0.02945 -0.00170
36 -0.00885 0.02455 -0.02595 -0.03236 -0.01084 -0.01185
37 0.01769 0.00091 -0.00625 0.02281 0.02660 0.02564
38 -0.01285 -0.00140 0.00171 -0.00619 -0.00893 0.01999
39 -0.03362 -0.01880 0.00167 -0.01617 0.00784 0.00991
40 -0.00771 0.00352 0.00563 0.00824 -0.01021 0.01186
41 0.01192 -0.00245 -0.00208 -0.01470 -0.00188 -0.02120
42 0.04154 0.00676 -0.00189 -0.01371 -0.00115 0.00880
43 -0.01268 -0.00523 0.02313 0.00592 0.03330 -0.02082
44 0.00443 0.00402 -0.00468 -0.01011 0.10026 -0.01262
45 0.05118 0.01868 -0.07188 -0.03309 -0.14331 0.02736
46 0.04244 -0.00679 -0.03199 -0.02641 0.01025 -0.00626
47 0.03682 -0.01276 -0.01111 0.03306 -0.01370 0.00100
48 -0.06604 0.05460 -0.01050 -0.09780 0.11240 -0.02098
49 0.03352 0.00030 0.02243 0.02860 0.03851 0.03138
50 -0.02264 -0.00076 -0.03489 0.01364 0.01913 0.05649
51 -0.09341 -0.01509 -0.14370 0.00341 0.02401 0.05860
52 0.01323 0.00592 -0.03373 0.04622 0.04139 0.03104
53 -0.00819 -0.00531 0.03915 -0.04082 -0.03949 0.00338
54 0.00722 -0.04147 0.14157 -0.09181 0.00114 0.04838
55 -0.03203 0.02869 0.02239 0.05733 -0.02087 0.02907
56 0.01170 0.02669 0.00353 -0.01164 -0.00280 -0.02402
57 0.05838 -0.15062 -0.03576 -0.05597 0.01075 0.01403
58 0.00302 -0.01664 -0.00206 -0.01411 -0.00500 -0.00532
59 0.02492 -0.02845 -0.01199 -0.04340 0.00459 -0.04295
60 0.06131 0.16398 0.01851 -0.02991 -0.00649 0.06964
61 -0.09804 0.00870 0.01809 -0.04078 -0.06742 -0.09310
62 -0.03115 0.00741 -0.02010 -0.00914 -0.03593 -0.01289
63 0.06192 -0.00701 0.01491 0.06792 0.03029 -0.02975
64 -0.10721 0.00773 0.02854 -0.03598 -0.03829 -0.10070
65 -0.02339 0.00254 -0.00925 0.00730 0.04066 0.00259
66 0.10455 -0.00988 -0.00729 0.07277 0.02893 0.01887
67 0.00653 -0.00230 -0.00089 -0.01380 -0.01853 0.01362
68 0.01908 0.00006 0.00895 0.01869 0.00366 0.01052
69 0.09946 -0.01110 0.00844 0.07571 0.04517 0.00608
13 14 15 16 17 18
P.Frequency 164.88 206.33 220.74 229.28 250.72 326.51
1 0.02390 -0.00335 -0.01212 -0.00133 -0.00111 -0.04462
2 0.00154 0.02004 -0.02089 -0.01053 -0.00777 -0.03986
3 -0.00576 -0.04016 0.01714 0.00445 0.04736 0.05958
4 0.03286 0.00772 -0.00587 -0.00114 0.01389 -0.05740
5 -0.00419 0.00394 -0.02784 -0.00239 -0.02228 -0.03192
6 -0.02747 -0.09355 0.02880 -0.04965 -0.02003 0.04257
7 0.01703 -0.00070 -0.00087 -0.00382 0.00702 0.00256
8 -0.00370 -0.00346 -0.02380 -0.01524 -0.01385 -0.03393
9 0.02162 -0.03369 0.00393 -0.03474 -0.05743 -0.00106
10 0.02831 -0.01655 0.00430 -0.01269 0.02093 0.05315
11 0.00424 0.02954 -0.02756 -0.01777 -0.01572 0.00178
12 -0.00521 0.02883 -0.00166 0.00222 -0.07311 -0.04727
13 0.03893 -0.03161 0.00955 -0.01655 -0.01379 0.05332
14 -0.00274 0.03790 -0.02112 -0.01378 0.00636 -0.00198
15 -0.01973 0.06902 -0.02540 0.02818 0.08930 -0.04681
16 0.03462 -0.01620 0.00050 -0.01616 -0.01186 0.00226
17 0.00561 0.03160 -0.01340 -0.01486 0.01504 0.00765
18 -0.01514 0.02787 -0.01558 0.02134 0.12778 0.04676
19 -0.00534 -0.02231 -0.07635 0.05660 0.00296 -0.01777
20 0.01466 0.02871 -0.00972 -0.00319 -0.01823 -0.06212
21 0.05145 -0.01023 0.04761 0.07946 -0.00824 -0.01680
22 -0.01764 0.04916 0.04241 -0.04300 0.02135 -0.03709
23 0.05639 0.08296 0.10357 -0.06562 -0.04314 -0.13871
24 0.04587 0.15604 0.34307 -0.14866 0.01617 -0.09216
25 0.00014 -0.22459 -0.46355 0.38508 -0.03304 0.07347
26 -0.02842 0.01693 -0.00680 -0.07984 0.03125 0.00372
27 0.07762 -0.00328 0.04514 0.12596 -0.03823 -0.05612
28 -0.02243 0.05983 0.06362 -0.05601 0.02748 -0.03365
29 0.02566 -0.00427 -0.10426 0.12841 -0.05010 -0.06223
30 0.08208 -0.14622 -0.20543 0.32138 -0.06036 0.00697
31 0.04516 -0.04425 0.01947 -0.02246 -0.04180 0.06475
32 -0.00254 0.04286 -0.01678 -0.01326 0.00412 -0.01162
33 -0.02864 0.10898 -0.04122 0.04544 0.16182 -0.09402
34 0.02127 0.00111 0.02434 0.00829 0.02267 -0.05679
35 -0.02295 0.00319 0.01755 0.02756 -0.02634 0.01217
36 -0.00852 -0.00424 0.00607 -0.01017 -0.00832 0.00443
37 -0.03870 -0.00185 -0.00286 -0.00037 0.00511 0.03022
38 0.00845 0.02335 -0.03105 -0.02586 -0.00818 0.02139
39 -0.01514 -0.00469 0.00587 0.00504 -0.00964 -0.01774
40 0.02347 0.00311 -0.01040 -0.02691 0.00532 0.02203
41 0.03466 -0.00384 0.01695 0.02053 0.02508 0.01239
42 -0.00603 0.00992 -0.01693 -0.00456 0.02504 0.01885
43 0.03784 -0.02972 -0.00291 -0.03022 0.01164 -0.08009
44 -0.03594 0.01924 0.06321 0.05061 -0.02003 0.06530
45 -0.02137 0.03854 0.00473 0.04127 -0.00439 -0.01401
46 -0.00820 0.03121 0.09286 0.05789 0.03243 -0.01135
47 -0.03754 -0.00910 0.03682 0.04057 -0.03040 0.02758
48 0.02280 0.05167 -0.02758 -0.02289 0.00392 -0.02070
49 -0.08279 0.01137 -0.00875 0.00852 -0.00375 -0.00575
50 -0.04194 0.02858 -0.03601 -0.01499 -0.00971 -0.01816
51 0.02347 -0.03243 0.01388 -0.00076 0.01063 0.01984
52 -0.06064 0.00657 -0.00478 0.00818 -0.00632 -0.00027
53 0.06492 0.01277 -0.02810 -0.04321 0.01040 0.08476
54 -0.06879 -0.01883 0.00793 0.01019 0.03397 -0.00715
55 -0.00667 0.05379 -0.03431 -0.05792 0.03655 0.06829
56 0.04111 -0.01280 0.02649 0.02980 0.03256 0.00871
57 -0.01392 0.02725 -0.05066 -0.03800 -0.03164 0.01006
58 0.04520 -0.02661 0.00694 -0.00575 0.00019 0.00532
59 0.06177 -0.04055 0.03905 0.04923 0.01885 -0.01078
60 0.00836 -0.02525 0.01728 -0.00857 -0.04120 0.00013
61 -0.05685 0.02365 0.02181 0.01606 -0.10668 0.02798
62 -0.08140 -0.12826 0.00711 -0.06491 0.04705 -0.04937
63 0.05447 -0.00521 -0.00915 -0.02690 -0.06276 -0.00461
64 -0.06171 0.01276 0.02700 0.00909 -0.11041 0.00103
65 -0.08015 -0.19283 0.01349 -0.10344 0.11193 -0.13189
66 0.07629 -0.05122 -0.01963 -0.05293 0.03573 -0.02044
67 0.04148 -0.01288 -0.00454 -0.01588 0.03219 0.03036
68 0.02592 0.03885 -0.04167 0.00359 -0.02413 -0.10286
69 0.08269 -0.02708 -0.01394 -0.04241 -0.01954 -0.00037
19 20 21 22 23 24
P.Frequency 346.17 349.68 388.88 390.52 430.77 469.37
1 -0.01939 0.01619 0.01533 -0.02820 0.00633 0.00013
2 0.06320 0.01072 0.04461 0.01809 0.00641 0.02847
3 -0.01868 -0.04914 0.08562 0.01214 0.00337 0.01575
4 0.01120 -0.00755 0.02134 -0.01201 0.01812 0.02391
5 0.01864 0.03374 0.04650 -0.03631 -0.00362 0.01405
6 -0.00883 -0.04404 0.01506 0.04260 0.01991 -0.08118
7 0.05378 0.00417 0.00310 -0.04445 0.00693 0.02239
8 -0.00407 0.00852 0.02306 -0.02486 -0.00755 0.03195
9 0.01190 -0.01388 -0.02176 0.00833 -0.02450 0.03563
10 0.06830 0.00337 -0.00995 -0.05295 0.00625 -0.00062
11 -0.03612 -0.02763 -0.02068 0.00287 -0.00323 -0.00201
12 -0.03104 0.01645 -0.07099 0.01805 -0.01259 0.01907
13 0.01913 0.00124 -0.00494 -0.03999 -0.00849 0.02163
14 0.02801 -0.00170 -0.02512 0.03622 0.01003 -0.01623
15 -0.01381 0.02948 -0.08401 -0.06716 0.04070 -0.04948
16 -0.04431 0.02999 -0.01625 -0.00436 0.02166 -0.00702
17 0.04511 0.00734 0.00351 0.05576 0.00218 -0.00274
18 -0.01797 -0.01676 0.08067 -0.03012 -0.01344 0.07941
19 -0.00353 0.00598 0.02297 -0.01852 -0.17579 -0.05040
20 0.07422 0.02154 0.03762 0.01672 0.01963 0.04121
21 -0.01315 -0.00984 -0.03008 -0.01041 -0.02616 -0.00988
22 -0.01685 0.02366 0.04785 -0.05274 -0.29899 -0.08835
23 0.05297 0.06237 -0.00986 -0.03672 0.08069 0.05170
24 -0.05090 0.04382 -0.00179 -0.10767 -0.25532 -0.08524
25 0.05533 -0.05682 -0.04757 0.11061 0.01777 0.01062
26 0.06092 -0.01179 0.15469 0.02734 0.02552 0.05583
27 -0.00557 0.00997 -0.10087 -0.01581 -0.02880 -0.01884
28 -0.02229 0.02443 0.05322 -0.05899 -0.33419 -0.09912
29 0.09789 0.02156 -0.05136 0.05269 -0.04045 0.01184
30 0.02775 -0.03728 -0.12921 0.06964 0.16726 0.04401
31 0.04993 -0.00309 0.01568 -0.02566 -0.02303 0.05946
32 0.09107 0.00532 -0.04297 0.02488 0.01885 -0.02648
33 0.00794 0.06077 -0.16684 -0.11928 0.09743 -0.16412
34 0.01397 -0.05256 0.01575 0.01957 0.03468 -0.00890
35 0.00116 0.03799 0.04048 -0.04367 0.03171 -0.03167
36 -0.00073 -0.01404 0.01919 0.01090 0.01849 -0.06221
37 0.04029 0.00032 -0.02245 -0.04332 0.00328 -0.01157
38 -0.04792 -0.06727 -0.02668 -0.02114 -0.00258 -0.00237
39 0.00523 0.02056 -0.02874 0.00359 -0.00021 -0.00319
40 -0.05765 0.05681 -0.00984 0.02569 0.03013 0.01122
41 0.01121 0.02143 -0.00444 0.06234 -0.02851 -0.03117
42 -0.00749 0.00372 0.02125 0.00369 0.00208 0.02665
43 0.00993 -0.05770 0.06428 0.01190 0.05706 -0.07247
44 0.00590 0.03297 -0.02212 -0.01771 0.01139 0.01661
45 -0.00190 0.00140 0.01632 -0.00912 0.01862 -0.00661
46 0.02613 -0.09769 -0.06519 0.07611 -0.00176 0.05487
47 0.00148 0.02597 0.04075 -0.03219 0.04689 -0.05556
48 0.00625 0.00992 0.00805 -0.01042 -0.02406 0.01250
49 -0.01172 -0.01301 -0.01287 -0.02310 0.00011 -0.00325
50 -0.11826 -0.09374 0.02120 0.01298 -0.00752 0.01571
51 0.03476 0.01392 0.02013 -0.00823 0.00066 0.00203
52 0.00768 0.00464 -0.00963 -0.01995 0.00130 -0.00608
53 0.02146 -0.07894 -0.06437 -0.07723 0.00135 -0.02657
54 0.00375 0.01488 0.02607 0.00851 0.00118 0.00591
55 0.00424 0.06575 -0.01132 0.11789 -0.00948 -0.01809
56 0.00086 0.01871 0.00591 0.05049 -0.03180 -0.02317
57 0.01246 0.02134 -0.02384 0.03932 0.02269 -0.01435
58 -0.11136 0.06950 -0.00443 -0.01719 0.04267 0.03908
59 -0.05491 0.03606 0.00362 0.01444 -0.01933 -0.00453
60 -0.00953 0.00838 -0.00914 0.00662 -0.00132 -0.00744
61 0.00507 -0.01330 0.02557 0.00690 -0.01485 0.02348
62 0.01135 0.01941 -0.07090 -0.00493 -0.02186 0.07461
63 0.02101 -0.01699 -0.00023 -0.00701 -0.02330 0.03701
64 0.00771 -0.02111 0.00121 0.03193 -0.02366 -0.16244
65 0.04175 0.01351 -0.16540 0.03097 -0.03574 -0.32826
66 0.05018 0.00243 -0.03808 -0.04783 -0.00775 0.15567
67 0.07068 -0.00275 -0.00078 -0.06646 0.01316 0.01077
68 -0.00393 0.02040 0.04460 -0.02086 -0.01025 0.05995
69 0.04263 -0.01621 -0.01515 -0.02748 -0.01678 0.03486
25 26 27 28 29 30
P.Frequency 482.37 512.90 529.05 594.13 660.60 694.99
1 -0.00654 -0.02089 0.00143 0.00933 0.03761 0.11084
2 0.00186 0.07907 0.01254 0.00711 0.00423 0.00051
3 0.00014 0.06820 -0.03897 0.11551 -0.12682 0.02298
4 -0.01293 -0.01363 -0.00930 0.02469 0.01250 0.06183
5 -0.00852 -0.00423 -0.00200 0.01010 -0.03597 0.01858
6 0.07772 0.06416 0.04962 -0.01771 0.08006 0.05134
7 0.00728 -0.01265 0.06162 0.08466 0.02400 -0.03398
8 -0.00642 -0.02147 -0.00138 0.01980 -0.04713 0.03769
9 -0.02366 -0.02197 0.02568 -0.04050 -0.00535 -0.00250
10 0.00144 -0.01541 0.06800 0.03899 0.01265 -0.05678
11 0.00300 0.00078 -0.03527 0.03148 -0.00131 -0.01571
12 0.00116 0.00701 -0.11999 0.08910 0.07014 -0.02641
13 -0.00934 -0.04266 0.02098 0.09481 0.05773 -0.04112
14 0.01755 0.03869 -0.00219 -0.01963 -0.02256 -0.07830
15 0.04214 0.00725 0.07145 0.00858 -0.03541 0.01463
16 0.00540 -0.00726 0.00346 0.03665 -0.00396 0.06345
17 0.00249 0.02254 -0.00074 -0.00910 -0.00100 -0.05744
18 -0.06374 -0.02273 -0.02812 -0.05635 0.10105 -0.02703
19 0.03546 0.03932 0.00584 -0.00445 0.01170 0.00240
20 0.00173 0.10537 0.02791 -0.00671 0.06487 0.04000
21 0.00573 -0.01307 -0.00213 0.00499 -0.02139 -0.00352
22 0.05814 0.06468 0.00318 -0.02178 0.00645 -0.06162
23 -0.01707 0.01228 0.05717 -0.07014 0.19225 0.16854
24 0.04536 -0.00526 0.00693 -0.05768 0.02423 -0.07371
25 0.00462 0.03880 0.00576 -0.00054 -0.01491 -0.05807
26 0.00028 0.19098 -0.02072 0.14962 -0.10325 0.07539
27 0.00684 -0.06433 0.02726 -0.09002 0.08113 -0.02516
28 0.06431 0.07039 -0.00327 -0.01432 -0.01428 -0.08971
29 0.01954 0.08679 0.05473 -0.11615 0.13251 -0.10938
30 -0.02809 -0.07263 0.02518 -0.04787 0.05343 0.03245
31 -0.02264 -0.03519 -0.00119 0.11316 0.10174 -0.13372
32 0.03866 0.05286 0.05694 0.01568 -0.02675 -0.18887
33 0.11362 0.01782 0.22271 0.01664 -0.15948 0.07037
34 -0.00167 -0.02891 -0.02650 -0.01030 -0.01073 -0.00034
35 -0.00487 -0.04342 -0.02068 -0.00576 -0.01705 -0.03805
36 0.02548 0.02188 0.01516 -0.00440 0.05166 0.00453
37 -0.00015 0.01873 -0.05169 -0.04439 -0.02010 0.02488
38 0.00062 -0.00127 -0.00687 0.01151 0.00830 -0.01107
39 0.00459 0.01186 -0.05814 0.05137 0.02997 -0.01982
40 -0.00386 0.03271 0.00248 -0.00907 -0.00646 -0.00394
41 0.00987 -0.05057 -0.00355 0.01737 -0.00531 0.03434
42 -0.02376 -0.01397 -0.01072 -0.03063 0.04302 0.01542
43 0.03073 -0.04639 -0.04262 -0.03325 -0.00068 -0.05680
44 0.00050 0.00504 0.02350 0.01852 0.03073 0.03863
45 -0.02286 -0.02273 -0.02080 -0.00151 -0.01169 -0.00658
46 -0.00533 0.03700 0.01199 -0.00698 -0.02129 -0.01089
47 0.00907 -0.03027 -0.00971 -0.00844 0.00375 -0.04316
48 -0.00344 -0.01464 -0.01068 -0.00837 -0.02329 -0.02314
49 -0.00063 0.00643 -0.02300 -0.01248 0.00384 0.02416
50 -0.00387 -0.03082 0.08980 0.02834 0.02674 -0.00925
51 -0.00525 0.00279 -0.00577 -0.03398 -0.01633 0.01578
52 -0.00025 0.00937 -0.03897 -0.01113 -0.01597 0.00921
53 -0.00397 0.02812 -0.06485 -0.05418 -0.00534 0.04220
54 0.00064 -0.00708 0.02400 -0.01281 -0.01296 0.00032
55 0.00022 -0.05244 -0.00143 -0.00911 -0.00971 0.01014
56 0.00268 -0.05024 -0.00660 0.01157 0.00524 0.05026
57 0.00829 -0.01224 0.00612 0.01052 -0.01357 0.00579
58 -0.01151 0.09123 0.00758 -0.04764 -0.01360 -0.05568
59 0.00031 0.01044 -0.00065 -0.02668 -0.01182 -0.01243
60 0.00847 0.01645 0.00203 0.00722 -0.01779 -0.01587
61 -0.00886 -0.02047 0.02665 -0.04651 -0.02861 0.00695
62 0.02807 -0.04173 -0.01324 -0.02139 -0.01674 -0.01291
63 -0.03965 -0.03138 0.05928 -0.04350 -0.05879 0.00695
64 -0.36019 0.04973 0.06960 -0.02148 -0.03100 0.01622
65 -0.72909 0.11274 0.07526 0.11792 0.03445 -0.03972
66 0.19697 -0.07440 0.02451 0.05079 0.01698 -0.06390
67 0.01810 -0.02242 0.11656 0.09295 0.02301 -0.07235
68 -0.05028 -0.02328 -0.06762 0.01774 -0.08793 0.10367
69 -0.03893 -0.04115 0.08516 -0.02471 -0.03907 -0.02709
31 32 33 34 35 36
P.Frequency 724.87 751.33 791.97 802.53 811.25 826.95
1 -0.04243 -0.02164 0.00378 -0.01507 0.00674 -0.01785
2 0.01618 -0.00011 -0.00209 -0.00413 -0.00807 -0.01858
3 0.02755 -0.03038 0.00025 0.00366 -0.00251 0.01954
4 0.00141 -0.07174 -0.00389 -0.03813 -0.02137 -0.02493
5 -0.02191 0.07849 -0.00487 0.00074 -0.00057 -0.03565
6 -0.04545 0.01934 0.01360 0.07305 0.04073 -0.11211
7 0.01477 0.01675 -0.02097 -0.03792 -0.05024 -0.09185
8 -0.07504 0.10916 -0.01150 -0.02425 -0.01600 -0.06925
9 0.01434 -0.03145 0.01294 0.01983 0.00910 0.02760
10 -0.00227 -0.00373 -0.00578 0.01440 0.01444 0.01067
11 -0.10683 0.02445 0.01085 0.02582 -0.00567 0.02489
12 0.02507 0.00310 0.05668 0.02785 -0.08778 -0.00817
13 -0.00979 0.04126 0.02653 0.05229 0.01723 0.05994
14 -0.08198 -0.08667 -0.01519 -0.01853 -0.02906 -0.03646
15 0.01251 0.01621 0.04241 0.02192 -0.00996 0.02692
16 -0.05352 -0.04457 -0.00670 0.02627 0.01118 0.04759
17 -0.06128 -0.06044 0.00199 -0.02132 -0.00510 -0.02209
18 -0.03367 0.00987 0.05604 -0.05784 0.06053 -0.01003
19 -0.00223 -0.01482 0.00415 -0.00081 0.00417 0.00685
20 0.06849 0.01155 0.01788 0.04570 0.03223 0.07991
21 -0.00655 -0.00932 -0.00501 -0.00599 -0.01023 0.00232
22 0.00695 -0.02877 -0.00197 0.00575 -0.00129 0.00823
23 -0.00550 0.05110 0.05067 0.02818 0.07666 0.01701
24 -0.02236 -0.01828 -0.00218 0.00008 -0.00254 -0.02676
25 0.02472 -0.01452 -0.00332 0.00655 -0.00744 0.02541
26 0.12569 -0.02478 -0.01139 0.03955 -0.00403 0.15817
27 -0.04254 0.01308 0.01303 -0.00280 0.01287 -0.04584
28 0.01868 -0.03907 -0.00461 0.01465 -0.00662 0.03277
29 0.06793 0.01949 0.02433 0.07572 0.04539 0.06480
30 -0.03710 0.02774 0.01133 -0.00917 0.01236 -0.04740
31 0.01132 0.02731 0.08946 0.03818 -0.05181 -0.00004
32 -0.03988 -0.11680 -0.04849 -0.02718 -0.06917 -0.11327
33 0.02561 -0.00028 -0.17450 0.04462 0.10551 0.05587
34 0.01514 -0.06024 0.01188 0.01738 0.01177 -0.03984
35 0.02087 -0.00579 0.01254 0.05943 0.03103 -0.01164
36 -0.01536 0.04493 -0.03702 -0.14421 -0.08247 0.09205
37 -0.00554 0.00814 0.02360 0.00846 -0.02733 0.00447
38 -0.02739 0.00959 -0.03402 0.00660 0.04792 0.03199
39 0.02641 0.00468 -0.12902 -0.05792 0.14310 -0.02236
40 -0.02915 -0.02622 0.02359 -0.01199 0.02540 0.02882
41 0.00134 -0.00449 0.02735 -0.01190 0.02281 0.01704
42 -0.00841 -0.01012 -0.16398 0.10445 -0.09802 0.01458
43 0.02007 0.00279 -0.00265 -0.00956 -0.00754 0.02682
44 0.00573 -0.07653 -0.00404 -0.04298 -0.02275 -0.01860
45 0.01421 -0.04384 0.01195 0.03200 0.01746 -0.02982
46 -0.01936 0.07923 -0.00268 0.01433 0.00732 0.01183
47 0.01536 0.03232 -0.00487 0.00078 -0.00114 0.03900
48 0.00756 0.01349 0.01017 0.05179 0.02901 -0.01197
49 0.07006 -0.00241 -0.00660 -0.02674 -0.00152 -0.03793
50 0.05359 -0.01800 0.01531 0.00240 -0.01583 -0.00335
51 -0.00616 0.00342 0.03776 0.01103 -0.04308 -0.00216
52 -0.05701 0.02547 -0.01173 0.01290 0.02235 0.03010
53 0.05553 -0.00004 0.01048 -0.00953 -0.01279 -0.01404
54 -0.02994 0.00283 0.03760 0.02156 -0.03854 0.01363
55 0.06626 0.04856 -0.01137 0.00311 -0.01592 -0.02549
56 -0.01436 -0.02288 -0.00665 0.01185 0.01242 0.03964
57 0.00764 0.00636 0.04764 -0.02826 0.02914 0.00036
58 0.00239 0.00351 -0.00862 -0.00257 -0.00526 -0.00594
59 0.06065 0.04826 -0.01101 -0.00500 -0.02245 -0.04644
60 0.01054 0.00984 0.04828 -0.03239 0.02596 -0.01084
61 0.00206 -0.01272 -0.00806 -0.00712 0.00956 0.01315
62 0.01885 -0.02259 -0.00309 -0.00969 0.00128 0.03103
63 -0.00092 -0.00682 -0.02497 -0.03029 0.00754 0.01228
64 -0.01747 0.00689 -0.00429 0.00595 0.01889 0.00611
65 0.01247 -0.00174 0.01472 0.01065 -0.03344 -0.03963
66 0.05875 -0.04378 -0.01592 -0.04925 -0.06880 -0.04975
67 0.00688 0.01683 -0.04116 -0.02717 -0.01844 -0.06637
68 -0.06527 0.11599 -0.01526 -0.09920 -0.07279 -0.11920
69 0.00827 -0.02396 -0.02605 -0.01227 0.02519 0.03774
37 38 39 40 41 42
P.Frequency 843.44 941.23 943.16 977.59 1018.86 1044.10
1 0.00742 0.08869 -0.04864 0.00552 0.01133 -0.02438
2 0.00322 0.00078 0.00453 -0.00607 -0.03340 0.02638
3 -0.00335 0.02090 -0.00834 -0.00252 -0.00418 0.09678
4 -0.03162 0.02804 -0.02003 -0.00647 -0.02638 -0.04679
5 0.03775 0.01586 0.01424 -0.00332 -0.03211 0.03011
6 0.00079 -0.01997 -0.00060 -0.00155 0.01851 -0.02812
7 0.01609 -0.08463 -0.09806 -0.02438 -0.03310 -0.01136
8 0.00873 -0.03127 0.09513 0.00028 -0.02823 -0.01589
9 0.00264 0.07145 0.02965 -0.00716 -0.19112 -0.01977
10 -0.00075 0.03878 0.03551 -0.00630 -0.00398 0.00535
11 -0.05330 0.00459 0.01886 0.04082 0.05986 -0.00945
12 0.01545 -0.02408 -0.03069 0.04775 -0.00067 0.01169
13 -0.01962 0.02533 0.08682 0.05372 0.02918 0.00919
14 0.01719 0.06777 -0.01071 -0.00712 0.02073 -0.01536
15 -0.01132 0.02290 0.04378 -0.12145 0.02421 -0.00488
16 0.04343 0.01877 -0.00434 0.00956 0.02589 -0.04044
17 0.03243 0.02477 0.01049 0.02411 0.01254 -0.00562
18 0.00442 -0.00415 -0.01507 0.04380 0.00279 -0.02539
19 0.00015 0.03994 -0.02369 0.00240 0.01645 0.05808
20 -0.02522 -0.02136 0.00059 0.00380 0.02591 -0.02142
21 0.00352 0.01023 -0.00495 0.00248 0.00360 -0.10301
22 -0.00391 -0.06791 0.04141 -0.00327 -0.01765 0.02771
23 -0.00438 0.20478 -0.13246 0.00793 0.08131 0.43759
24 0.00556 -0.09969 0.06189 -0.00916 -0.04242 0.06134
25 -0.00884 -0.10425 0.06000 -0.00039 -0.02603 -0.16896
26 -0.03774 0.02272 -0.02267 0.02053 0.06477 -0.44428
27 0.01214 -0.01594 0.01029 -0.00783 -0.01961 0.16263
28 -0.00249 -0.11227 0.06178 -0.00421 -0.01778 -0.16152
29 -0.02212 -0.25846 0.13517 -0.01310 -0.03848 0.04676
30 0.00985 0.07807 -0.04360 0.00063 0.00834 0.24375
31 -0.00738 0.14550 0.15844 -0.21492 0.07733 0.03674
32 0.03501 0.18096 0.04600 0.09387 -0.01647 0.06098
33 -0.01168 -0.09428 -0.04083 0.74217 -0.15828 0.05179
34 -0.05216 -0.03327 0.03931 0.00309 0.01244 0.02591
35 0.02343 0.00379 -0.03247 -0.00250 0.00461 -0.01869
36 -0.00342 0.00828 0.01255 0.00269 -0.00740 0.00808
37 -0.00726 -0.00873 -0.01016 0.00494 -0.00271 0.00071
38 -0.07494 -0.02123 -0.04725 -0.03526 -0.03097 0.00342
39 0.01066 0.01739 0.02290 -0.03244 0.00760 -0.00389
40 0.06552 -0.05273 0.00063 -0.01775 -0.01588 0.01615
41 0.02458 -0.02065 -0.00387 -0.00723 -0.00534 0.00569
42 0.01765 -0.00186 0.01461 -0.01881 0.00532 0.01238
43 -0.01427 -0.02145 0.03261 0.00088 -0.00558 0.01227
44 -0.06880 -0.03414 0.05566 0.00211 -0.00583 0.01830
45 -0.02956 -0.02356 0.02768 0.00055 0.00168 0.00888
46 0.04553 0.01917 -0.02041 -0.00065 -0.00195 -0.00676
47 0.04855 0.03155 -0.06646 -0.00275 0.00629 -0.01458
48 0.02899 0.01280 -0.03129 -0.00173 0.00336 -0.00812
49 0.08356 0.01865 0.05921 0.02343 0.03935 -0.00832
50 0.02363 0.00462 -0.00231 0.00003 -0.00847 0.00351
51 0.01271 -0.00019 0.01017 0.01344 0.00931 -0.00169
52 -0.08276 -0.03121 -0.05467 -0.02780 -0.04151 0.00780
53 0.02524 -0.00758 -0.00338 0.00076 -0.00536 0.00229
54 -0.02121 -0.00855 -0.01457 0.00317 -0.00590 0.00200
55 -0.05429 0.02296 -0.00704 0.00423 0.00267 -0.00462
56 0.06837 -0.07070 0.00344 -0.02716 -0.02529 0.02015
57 0.00166 -0.00983 -0.00358 -0.00066 -0.00549 0.00055
58 0.01096 -0.02774 0.00973 -0.00276 -0.01049 0.01624
59 -0.08473 0.06027 -0.01376 0.01793 0.01580 -0.01890
60 -0.01430 0.00564 -0.00408 0.00569 0.00000 -0.00292
61 -0.00383 -0.00008 -0.00494 0.00034 0.00571 0.00044
62 -0.00379 0.00109 -0.00678 0.00407 0.02739 0.00278
63 -0.01038 -0.04255 -0.02264 0.00702 0.12217 0.00890
64 -0.00778 0.00371 0.03290 0.00332 0.02554 -0.00170
65 0.00041 -0.04681 -0.08057 -0.01626 0.00005 0.00223
66 0.01225 -0.11336 -0.24317 -0.02893 0.02065 0.01177
67 0.00576 -0.08037 -0.13585 -0.01385 0.00033 0.00216
68 0.02104 -0.06569 0.16389 -0.01349 -0.02371 -0.05115
69 -0.00922 0.04547 0.00410 0.00198 -0.12269 -0.01655
43 44 45 46 47 48
P.Frequency 1056.55 1094.43 1157.99 1208.78 1226.00 1248.09
1 0.01122 0.02390 -0.02375 -0.04936 0.04116 -0.04023
2 0.01012 0.05259 -0.13946 0.07831 0.01553 0.02302
3 0.05889 -0.00199 0.03205 -0.01627 0.00926 -0.00585
4 0.06779 0.07966 0.01255 0.07565 0.07955 0.03155
5 -0.02914 0.00947 -0.13558 -0.10681 -0.02652 -0.02519
6 -0.00481 0.02735 -0.00252 0.01345 0.00281 0.00395
7 0.00795 -0.05959 0.04145 0.00053 -0.00773 0.03042
8 -0.00812 -0.02444 0.09269 -0.00606 0.00620 0.01368
9 0.01047 -0.06504 0.02275 0.01338 0.00231 -0.02354
10 -0.00895 0.00885 -0.00566 0.01464 -0.03479 0.00793
11 0.03285 -0.11895 -0.01766 0.04355 0.11652 -0.03945
12 -0.01598 0.03234 -0.00650 -0.01690 -0.02152 0.03923
13 -0.00452 0.03327 -0.02609 0.04726 -0.01245 -0.01462
14 0.00773 -0.01567 0.04398 -0.03258 -0.01713 0.00896
15 0.00930 -0.00536 -0.01506 0.01818 -0.00180 -0.00327
16 0.09930 -0.02248 -0.00183 -0.07432 -0.10697 0.03006
17 0.01961 -0.01072 -0.03535 0.05573 -0.08143 0.01404
18 0.00355 0.00275 0.00442 -0.02396 -0.01233 0.00481
19 -0.06732 -0.03382 0.02667 0.03637 -0.02262 0.02214
20 0.00192 -0.03226 0.07486 -0.02937 0.00202 -0.01044
21 -0.07512 -0.00452 -0.02178 0.00954 -0.00600 0.00180
22 0.12082 0.03295 -0.01026 -0.01554 0.02461 -0.01261
23 -0.12405 -0.14253 0.19244 0.02645 -0.07646 0.04455
24 0.23507 0.07742 -0.04382 -0.05747 0.05340 -0.03882
25 0.14784 0.06681 -0.03892 -0.09731 0.05981 -0.06136
26 -0.31243 -0.07835 0.04015 -0.02590 -0.04492 -0.00745
27 0.12360 0.02441 -0.00040 0.00440 0.02088 0.00020
28 0.08701 0.03537 0.00100 -0.06926 0.01518 -0.03658
29 0.43544 0.07094 0.09752 -0.17298 0.03708 -0.07763
30 -0.01966 -0.03201 0.02054 0.07235 -0.03118 0.04032
31 -0.10684 0.23620 0.09138 -0.15583 0.15217 -0.10767
32 -0.19064 0.36132 0.25821 -0.35974 0.25802 -0.15919
33 -0.05201 0.10688 0.02841 0.00633 0.01322 -0.03737
34 -0.02975 -0.01697 -0.01531 0.02264 0.00032 -0.07411
35 0.01305 0.00347 0.01164 -0.00610 -0.00302 -0.00424
36 0.00670 0.00209 -0.00933 -0.00501 -0.00085 -0.02491
37 -0.00159 0.00313 -0.00085 -0.00670 0.00244 0.00266
38 -0.01375 0.03577 0.00202 -0.00709 -0.00068 0.01126
39 0.00434 -0.01036 -0.00238 0.00276 -0.00134 -0.00706
40 -0.03593 0.00005 0.00897 -0.00657 -0.01567 -0.01504
41 -0.01771 -0.00060 0.00796 -0.00453 -0.00430 -0.00637
42 -0.00919 -0.00341 -0.00049 0.00502 -0.00640 -0.00345
43 -0.02101 -0.02627 -0.00024 -0.03511 -0.02240 0.04418
44 -0.02451 -0.02167 -0.01107 -0.02445 -0.01305 0.01759
45 -0.01700 -0.01540 -0.00286 -0.01796 -0.01205 0.01909
46 0.00625 0.00706 -0.00649 -0.01177 -0.00228 0.00855
47 0.02995 0.02159 0.03092 0.05991 0.02617 -0.00687
48 0.00999 0.00790 0.01019 0.01945 0.00886 -0.00018
49 0.01526 -0.04418 0.00016 0.00990 0.03393 -0.00489
50 -0.00404 0.01751 -0.00400 -0.00291 -0.02485 0.00280
51 0.00361 -0.01327 0.00173 0.00236 0.01338 -0.00100
52 -0.01587 0.04193 0.00453 -0.00683 -0.02876 0.00278
53 -0.00269 0.00868 0.00021 -0.00370 -0.01101 -0.00074
54 -0.00282 0.00736 0.00089 -0.00116 -0.00281 0.00231
55 0.00947 0.00033 0.00008 -0.00261 0.00932 0.00222
56 -0.03605 0.01927 0.00079 0.01159 0.05730 0.00077
57 -0.00434 0.00369 0.00041 0.00058 0.01157 0.00070
58 -0.03176 0.00580 -0.00343 0.02884 0.03858 0.00112
59 0.03806 -0.01192 -0.00141 -0.01603 -0.03110 0.00093
60 0.00296 -0.00055 0.00000 -0.00039 -0.00016 0.00047
61 0.00174 -0.00807 -0.00550 0.00241 0.00003 -0.03666
62 -0.00006 0.01296 -0.00237 0.00227 0.00307 0.02837
63 -0.00348 0.03710 -0.00564 -0.00358 -0.00010 0.02276
64 -0.00160 0.02393 0.00902 -0.00538 0.01609 0.09095
65 0.00129 -0.05844 -0.01265 -0.00205 -0.02302 -0.20118
66 0.01270 -0.15418 -0.05924 0.01417 -0.08765 -0.65575
67 0.00167 -0.18699 -0.05748 -0.15062 0.22061 0.25389
68 0.01936 0.24015 0.30405 0.32404 -0.32437 -0.10482
69 0.01351 -0.11343 -0.00993 -0.03630 0.17868 0.27865
49 50 51 52 53 54
P.Frequency 1305.01 1334.08 1360.42 1384.49 1411.01 1423.82
1 0.05440 0.00943 0.00998 0.05651 -0.00031 -0.00633
2 -0.02123 0.00182 -0.05106 -0.06434 0.01521 -0.02547
3 0.00552 0.00270 0.00466 0.01927 -0.01024 -0.00115
4 -0.05880 -0.00916 -0.02756 0.01646 -0.00131 -0.01907
5 -0.02464 0.02011 0.07534 0.04099 -0.00987 0.00187
6 -0.01228 0.00383 0.01643 -0.00329 -0.00176 -0.00449
7 -0.01300 -0.00248 -0.00025 0.01478 0.00328 -0.02821
8 0.04636 -0.01347 -0.10418 0.00111 0.01140 0.05789
9 -0.00916 -0.00768 -0.02292 0.02011 0.00594 -0.00943
10 0.01755 0.00291 0.04287 0.09617 -0.00350 0.02611
11 -0.01477 -0.02387 0.03530 -0.00352 -0.01152 -0.08090
12 0.02131 0.01185 0.00880 0.02330 0.00185 0.02971
13 -0.02180 0.01357 -0.01436 -0.00490 0.00190 -0.00810
14 -0.05300 0.03340 0.04673 0.07923 -0.00432 0.01515
15 0.00092 -0.00429 -0.00889 -0.01445 0.00145 -0.00337
16 -0.01276 -0.04835 -0.00840 -0.09752 0.00324 0.04679
17 0.08014 -0.04273 -0.04704 -0.03780 0.00672 0.03187
18 -0.01070 -0.00492 0.00494 -0.01461 0.00058 0.00670
19 -0.01447 -0.00894 -0.01314 -0.02675 -0.01083 0.00812
20 0.00852 0.00046 0.00704 0.01789 -0.11001 0.03712
21 -0.00182 -0.00073 -0.00432 -0.00391 -0.00815 -0.00582
22 0.03239 0.00262 0.00642 0.00153 0.03429 0.04541
23 -0.05340 -0.05411 0.05387 0.03449 0.41217 -0.11316
24 0.05579 -0.00080 0.04574 0.04521 0.29090 0.00610
25 0.05508 -0.00828 0.05889 0.12864 0.12404 -0.02732
26 0.03187 -0.01790 0.05027 -0.02120 0.48838 -0.05457
27 -0.01346 0.01030 -0.02668 0.02118 -0.34029 0.04659
28 0.01030 0.02340 0.01188 0.04959 -0.00031 -0.07579
29 0.04862 0.05326 0.05393 0.02983 0.33814 -0.11251
30 -0.01206 -0.01497 -0.01444 -0.09869 0.23286 0.02301
31 0.02958 -0.05973 -0.08092 -0.23318 -0.00124 -0.05907
32 0.00762 -0.07161 -0.05818 -0.26786 -0.01099 -0.07150
33 -0.02399 0.00881 -0.02636 -0.01715 -0.00101 -0.01601
34 0.11111 0.06178 0.03335 0.00200 0.01333 0.07767
35 -0.04651 -0.02935 0.00142 -0.00660 -0.00528 -0.01378
36 0.01045 0.00648 0.01263 0.00232 0.00150 0.01809
37 -0.00822 0.00340 0.00488 -0.00164 0.00126 0.01366
38 -0.09156 0.09544 -0.01942 -0.02215 0.03020 0.11545
39 0.02164 -0.02462 0.00476 0.00544 -0.00769 -0.02647
40 0.00940 0.13942 -0.05309 0.00263 -0.01624 -0.10362
41 0.01437 0.04459 -0.02353 -0.00294 -0.00374 -0.03721
42 0.00918 0.02425 -0.01261 -0.00081 -0.00230 -0.01980
43 -0.05456 -0.03403 -0.01923 -0.00483 -0.00706 -0.04141
44 -0.02022 -0.01195 -0.00472 -0.00223 -0.00273 -0.01700
45 -0.02326 -0.01437 -0.00770 -0.00295 -0.00314 -0.01743
46 -0.02286 -0.01144 -0.00034 0.00099 -0.00310 -0.01167
47 0.05543 0.02920 -0.00874 0.00006 0.00813 0.02207
48 0.01635 0.00847 -0.00370 -0.00015 0.00262 0.00448
49 -0.04860 0.04009 -0.01071 -0.01550 0.01218 0.03330
50 0.04322 -0.03688 0.01033 0.01637 -0.01185 -0.03380
51 -0.01989 0.01671 -0.00463 -0.00741 0.00554 0.01493
52 0.05671 -0.04633 -0.00488 -0.00006 -0.01188 -0.04709
53 0.03801 -0.03438 -0.00293 -0.00039 -0.00940 -0.03751
54 0.00133 -0.00002 0.00012 0.00041 0.00017 0.00054
55 -0.00760 -0.02234 0.01265 0.00274 0.00191 0.01672
56 -0.02375 -0.06343 0.04086 0.01892 0.00641 0.04463
57 -0.00611 -0.01537 0.00938 0.00323 0.00167 0.01056
58 0.00028 -0.07384 0.03144 0.01504 0.00910 0.04923
59 0.00306 0.03789 -0.01681 -0.00927 -0.00483 -0.02330
60 -0.00054 -0.00192 0.00128 0.00085 0.00017 0.00249
61 -0.00425 -0.00181 0.00965 -0.02757 -0.00357 0.00165
62 0.00686 0.00411 0.00924 0.00764 -0.00057 -0.00833
63 -0.00157 -0.00389 -0.02171 0.02526 0.00186 -0.00596
64 0.01062 0.01207 0.00188 0.02124 0.00170 -0.00882
65 -0.06104 -0.03496 -0.02337 -0.07327 -0.00740 0.01536
66 -0.15406 -0.10658 -0.04924 -0.21797 -0.02300 0.04136
67 0.16746 0.07514 0.04291 -0.19819 -0.00777 0.05508
68 -0.13801 0.07360 0.51900 -0.15492 -0.05978 -0.16131
69 0.18286 0.17423 0.44798 -0.44896 -0.05919 -0.00669
55 56 57 58 59 60
P.Frequency 1431.17 1456.59 1467.81 1499.39 1536.10 1563.52
1 0.02984 -0.05012 0.00190 0.08291 0.10713 0.06706
2 -0.04432 -0.02869 0.00812 -0.08142 0.06766 0.00623
3 0.02198 0.00155 0.01121 0.01440 0.01586 0.01066
4 0.05132 0.06002 -0.04059 -0.00804 -0.08667 -0.05212
5 -0.01630 0.05421 0.00980 0.03349 -0.06243 -0.03877
6 0.00801 0.00732 -0.00658 0.00135 -0.01184 -0.01195
7 -0.07649 0.00156 0.06745 0.03593 -0.01855 0.02788
8 0.04835 -0.00986 -0.04739 -0.04826 0.02059 -0.01522
9 -0.04513 0.00506 0.03328 0.01347 -0.01187 0.01148
10 0.02170 -0.00756 -0.05374 -0.03905 0.05603 0.00613
11 -0.05397 0.00423 0.02243 0.00598 -0.00065 0.00935
12 0.02327 -0.00253 -0.02145 -0.01314 0.01525 0.00050
13 0.01760 0.00191 0.00105 0.01170 -0.02764 -0.00649
14 -0.00761 0.00608 -0.05149 -0.05849 -0.00148 -0.03359
15 0.00395 -0.00017 0.00811 0.01175 -0.00762 0.00306
16 -0.07582 0.01425 0.02235 -0.06258 -0.00873 -0.02847
17 0.07420 -0.00766 0.04758 0.11116 -0.02161 0.05727
18 -0.02295 0.00404 -0.00356 -0.02242 -0.00004 -0.00938
19 -0.01535 0.03493 -0.02364 0.00082 -0.00802 0.00264
20 -0.01386 -0.03095 -0.01867 0.02834 -0.03051 -0.00490
21 0.01378 0.02623 0.03139 -0.02128 0.01896 0.00183
22 -0.11773 -0.20580 -0.18139 0.11412 -0.11674 -0.01956
23 0.23998 -0.05654 0.33757 -0.25883 -0.05823 -0.07848
24 -0.09271 -0.44206 -0.15252 0.08823 -0.21160 -0.06754
25 0.14702 -0.48378 0.28257 -0.15344 -0.15673 -0.11408
26 -0.05281 0.02365 -0.13643 0.06264 -0.02986 0.00520
27 0.03284 -0.01672 0.09342 -0.03741 0.01323 -0.00547
28 0.18663 0.20016 0.27932 -0.13360 0.16605 0.01376
29 0.06371 0.45162 -0.05476 0.10167 0.24906 0.10162
30 -0.21631 0.04634 -0.40404 0.20647 -0.06711 0.04245
31 -0.07455 -0.00129 0.09985 0.05353 -0.03828 0.03151
32 -0.15852 -0.00020 0.09816 -0.00519 -0.00859 0.02117
33 0.00200 -0.00313 0.00804 0.00587 -0.00450 0.00353
34 -0.04907 0.04063 0.02927 -0.05148 -0.05086 0.01251
35 0.07025 0.01676 -0.01734 -0.01768 -0.09440 0.10017
36 0.01279 0.02352 0.00146 -0.01905 -0.05091 0.03520
37 0.00834 0.00068 -0.01578 -0.01534 0.03338 -0.06788
38 0.01307 -0.01395 0.03964 0.04182 0.01990 0.02059
39 -0.00251 0.00422 -0.01159 -0.01204 0.00104 -0.01863
40 0.00527 -0.02218 -0.03503 -0.03170 -0.01261 0.04460
41 0.02525 0.02652 0.02684 0.07535 -0.02713 -0.13448
42 0.00961 0.00092 0.00225 0.01144 -0.00769 -0.01273
43 0.00860 -0.03526 -0.00807 0.02948 0.05165 -0.01457
44 -0.00295 -0.01697 -0.00116 0.01645 0.03273 -0.01784
45 0.00225 -0.01652 -0.00308 0.01309 0.02626 -0.00997
46 0.01384 -0.00263 -0.00613 0.00553 -0.00508 0.00635
47 -0.05050 -0.00363 0.01376 -0.00324 0.04721 -0.05765
48 -0.01579 -0.00365 0.00345 0.00113 0.01764 -0.01883
49 -0.00558 -0.00515 0.02742 0.02428 -0.00735 0.03405
50 0.00434 0.00465 -0.02372 -0.02027 0.00260 -0.02187
51 -0.00200 -0.00244 0.01102 0.00966 -0.00185 0.01269
52 -0.00257 0.00496 -0.00734 -0.00691 -0.02577 0.02241
53 -0.00263 0.00438 -0.00700 -0.00682 -0.01609 0.00691
54 0.00009 -0.00025 0.00015 0.00025 -0.00087 0.00271
55 -0.00536 0.00066 0.00092 -0.00726 0.00563 0.00401
56 -0.01825 -0.01119 -0.01479 -0.04268 0.02430 0.06501
57 -0.00521 -0.00181 -0.00313 -0.00930 0.00465 0.01202
58 0.01540 0.01546 0.02193 0.04055 0.00145 -0.04017
59 -0.00994 -0.01154 -0.01414 -0.02899 0.00236 0.04046
60 -0.00001 0.00037 0.00037 0.00034 0.00102 -0.00032
61 0.02502 -0.00525 -0.01774 -0.00579 0.00653 -0.00861
62 -0.01130 -0.00068 0.00976 0.00619 -0.00126 0.00871
63 -0.01526 0.00237 0.00877 0.00264 -0.00325 0.00499
64 -0.02845 0.00514 0.02201 0.00865 -0.00725 0.00412
65 0.07579 -0.02348 -0.06596 -0.01737 0.04429 -0.05448
66 0.24914 -0.06600 -0.20538 -0.05670 0.11257 -0.12561
67 0.15888 -0.00277 -0.07727 -0.04643 -0.01953 -0.01923
68 -0.06780 -0.09687 0.08324 0.10357 0.09630 0.05261
69 0.28426 -0.06260 -0.13257 -0.02708 0.04244 -0.02677
61 62 63 64 65 66
P.Frequency 1590.61 1595.69 1680.77 3071.04 3076.72 3144.80
1 -0.03658 -0.03402 0.05527 -0.00012 -0.00070 -0.00021
2 -0.06073 -0.06533 0.02064 0.00038 0.00035 0.00087
3 0.00105 0.00049 0.00823 -0.00031 -0.00031 0.00066
4 0.05105 0.04465 -0.05078 0.00095 0.00054 0.00010
5 0.06210 0.04842 -0.02582 -0.00021 -0.00015 -0.00005
6 0.01148 0.00870 -0.00928 0.00037 -0.00029 0.00002
7 -0.01577 0.00812 0.03715 0.05811 -0.03030 -0.00045
8 -0.00339 -0.01500 0.00557 0.02142 -0.01110 -0.00015
9 -0.00974 0.00658 0.01022 -0.03290 0.01741 0.00036
10 -0.05180 -0.02062 -0.16545 0.00004 -0.00015 -0.00015
11 -0.02945 0.01841 -0.06085 0.00050 -0.00020 -0.00011
12 -0.00890 -0.00988 -0.03536 0.00015 -0.00012 -0.00001
13 0.05423 -0.00637 0.13333 -0.00016 0.00140 0.00073
14 0.03588 -0.05729 0.10746 -0.00003 -0.00169 -0.00039
15 0.00832 0.00745 0.01806 -0.00027 0.00078 0.00032
16 -0.01321 -0.01435 -0.02828 -0.00021 -0.00059 -0.00017
17 0.02925 0.07859 -0.02554 -0.00001 0.00004 -0.00013
18 -0.00439 -0.00922 -0.00349 -0.00001 -0.00028 -0.00021
19 0.00128 0.00472 -0.00566 -0.00257 -0.00335 -0.02329
20 0.00743 0.00981 -0.00280 -0.02326 -0.04432 0.00405
21 0.00319 0.00008 -0.00009 -0.00641 -0.01292 0.08163
22 -0.02626 -0.00479 -0.00104 0.18990 0.34887 0.57154
23 0.06890 0.04987 -0.04266 0.03757 0.06811 0.12655
24 -0.02733 -0.00243 -0.00935 -0.10044 -0.18506 -0.27258
25 0.02631 0.01677 -0.02255 -0.00255 -0.00431 -0.00260
26 0.01256 0.01676 -0.00843 0.16979 0.32982 -0.31018
27 -0.00262 -0.00579 0.00532 0.29558 0.57205 -0.50837
28 0.03645 0.00115 0.00882 -0.15649 -0.30395 -0.28963
29 0.01359 -0.01184 0.03882 0.06129 0.11950 0.12049
30 -0.04411 -0.01045 0.00232 -0.11582 -0.22510 -0.18990
31 -0.00063 0.06348 -0.01210 0.00278 -0.01671 -0.00646
32 -0.06156 0.03932 -0.14572 -0.00130 0.01212 0.00469
33 0.00891 0.01113 0.02397 -0.00015 -0.00576 -0.00283
34 -0.02219 -0.00706 0.01507 0.00032 -0.00040 -0.00015
35 -0.11229 -0.03321 0.01902 0.00128 -0.00024 0.00043
36 -0.04073 -0.01025 0.00797 0.00048 -0.00076 -0.00012
37 -0.11121 0.15374 0.05875 0.00186 -0.00105 -0.00010
38 -0.00944 0.00608 -0.02220 0.00029 0.00002 0.00007
39 -0.02050 0.03081 0.01804 0.00044 -0.00047 -0.00004
40 0.01712 0.04493 -0.02100 0.00041 0.00000 0.00020
41 -0.08090 -0.09422 -0.01147 0.00017 -0.00008 0.00027
42 -0.00809 -0.00602 -0.00367 0.00013 0.00005 -0.00005
43 0.02000 0.00205 -0.00540 -0.00041 0.00028 -0.00001
44 0.02313 0.00544 -0.00544 -0.00056 0.00048 -0.00010
45 0.01247 0.00194 -0.00273 0.00000 0.00012 0.00008
46 -0.00524 0.00011 -0.00131 0.00007 0.00019 0.00022
47 0.06105 0.01724 -0.00915 -0.00030 0.00026 -0.00006
48 0.01984 0.00515 -0.00306 -0.00022 0.00020 -0.00018
49 0.03787 -0.05317 -0.02918 -0.00036 0.00028 0.00004
50 -0.02060 0.02713 0.01457 0.00005 -0.00018 -0.00001
51 0.01348 -0.01817 -0.01020 -0.00018 0.00023 0.00001
52 0.05881 -0.07040 -0.00786 -0.00112 0.00079 0.00007
53 0.02883 -0.03081 0.00471 -0.00002 0.00000 0.00001
54 0.00483 -0.00656 -0.00299 -0.00006 0.00013 0.00001
55 0.00317 -0.00079 0.00393 -0.00022 -0.00013 -0.00015
56 0.03910 0.03809 0.01198 -0.00021 0.00034 -0.00001
57 0.00695 0.00593 0.00213 -0.00011 -0.00002 -0.00038
58 -0.01752 -0.03292 0.01011 -0.00027 0.00006 -0.00007
59 0.01918 0.03154 -0.00652 0.00018 0.00008 0.00000
60 0.00024 0.00021 0.00085 -0.00006 -0.00007 0.00011
61 0.00869 -0.00333 -0.00072 -0.00011 0.00000 -0.00002
62 -0.00486 -0.00082 0.00002 0.00008 0.00005 0.00002
63 -0.00497 0.00050 0.00397 -0.00112 0.00040 -0.00005
64 -0.00668 0.00522 0.00688 -0.00019 0.00306 0.00071
65 0.04657 -0.00515 -0.00899 -0.00336 0.00205 0.00001
66 0.11913 -0.02639 -0.03442 -0.00381 0.00565 0.00065
67 0.03601 -0.01653 0.05977 -0.69793 0.36447 0.00520
68 -0.06821 -0.00642 -0.01312 -0.26147 0.13563 0.00158
69 0.05857 -0.04371 0.03203 0.40690 -0.21185 -0.00311
67 68 69
P.Frequency 3179.92 3249.81 3813.65
1 0.00085 -0.00031 -0.00001
2 0.00041 0.00003 -0.00015
3 0.00009 -0.00023 -0.00004
4 0.00011 -0.00011 0.00046
5 -0.00050 -0.00016 -0.00007
6 -0.00036 -0.00002 -0.00010
7 0.00030 -0.00055 0.00142
8 0.00011 -0.00019 -0.00057
9 -0.00026 0.00071 0.00040
10 0.00026 0.00379 0.00004
11 0.00000 0.00193 0.00010
12 0.00006 0.00073 0.00012
13 -0.00169 -0.06711 -0.00011
14 0.00110 0.04085 0.00032
15 -0.00063 -0.02575 -0.00003
16 -0.00009 -0.00021 0.00014
17 0.00030 -0.00281 -0.00016
18 0.00042 0.00027 -0.00002
19 0.08536 -0.00220 -0.00004
20 -0.00718 -0.00058 -0.00010
21 0.02342 -0.00006 0.00009
22 -0.47302 0.02375 0.00149
23 -0.10226 0.00497 0.00032
24 0.24757 -0.01212 -0.00056
25 0.02389 -0.00028 0.00008
26 -0.06450 0.00599 0.00102
27 -0.10150 0.00991 0.00162
28 -0.58816 0.00502 -0.00183
29 0.24552 -0.00174 0.00096
30 -0.42542 0.00331 -0.00109
31 0.01742 0.76355 0.00220
32 -0.01189 -0.48919 -0.00125
33 0.00680 0.29496 0.00082
34 -0.00007 0.00001 -0.00214
35 0.00006 0.00004 -0.00110
36 -0.00054 0.00012 -0.00074
37 -0.00001 -0.00082 0.00000
38 0.00001 0.00042 0.00010
39 0.00003 -0.00044 0.00004
40 -0.00004 -0.00060 -0.00004
41 0.00027 0.00088 0.00014
42 0.00013 0.00008 -0.00003
43 0.00014 -0.00008 0.00155
44 0.00008 0.00007 0.00035
45 0.00025 0.00001 0.00052
46 0.00038 -0.00005 0.00023
47 0.00028 0.00006 0.00067
48 -0.00008 -0.00006 0.00028
49 0.00000 0.00068 0.00001
50 -0.00001 0.00030 0.00001
51 0.00000 0.00023 -0.00004
52 -0.00003 0.00010 -0.00017
53 0.00000 -0.00017 -0.00004
54 -0.00002 0.00003 -0.00006
55 0.00021 0.00016 -0.00001
56 -0.00030 -0.00003 -0.00011
57 0.00017 -0.00004 -0.00003
58 0.00016 -0.00028 0.00009
59 -0.00017 -0.00082 -0.00004
60 -0.00008 0.00003 0.00002
61 -0.00005 0.00000 0.05362
62 0.00002 0.00008 -0.01998
63 -0.00001 -0.00010 0.01676
64 0.00073 0.00262 -0.87181
65 0.00033 0.00002 0.32227
66 0.00061 0.00201 -0.26774
67 -0.00533 0.01052 -0.00046
68 -0.00153 0.00418 -0.00001
69 0.00267 -0.00628 -0.00526
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.066 -0.135 -0.148
2 0.000 || -0.050 -0.083 0.109
3 0.000 || 0.002 -0.112 -0.162
4 0.000 || 0.051 -0.063 -0.067
5 0.000 || 0.019 0.278 -0.156
6 0.000 || -0.258 -0.047 -0.062
7 57.978 || 0.004 -0.079 -0.048
8 76.565 || -0.118 -0.147 -0.085
9 96.292 || -0.164 0.006 0.127
10 107.853 || -0.076 0.100 0.396
11 115.745 || -0.096 0.247 0.010
12 132.046 || 0.026 0.138 -0.118
13 164.880 || -0.094 0.012 0.054
14 206.329 || -0.040 -0.119 -0.094
15 220.742 || -0.174 -0.186 0.085
16 229.282 || 0.160 -0.245 0.059
17 250.723 || 0.198 -0.115 0.386
18 326.513 || 0.084 0.310 0.162
19 346.175 || 0.146 -0.014 0.006
20 349.678 || 0.058 0.127 0.023
21 388.876 || 0.010 -0.407 -0.374
22 390.522 || 0.046 -0.039 -0.131
23 430.774 || -0.325 -0.021 -0.023
24 469.366 || -0.540 -0.219 -0.158
25 482.369 || -0.676 -1.224 0.133
26 512.902 || 0.201 0.435 0.046
27 529.051 || 0.086 0.017 0.105
28 594.126 || 0.331 0.135 0.318
29 660.600 || 0.299 0.295 0.282
30 694.990 || 0.200 -0.708 0.006
31 724.872 || -0.219 -0.206 0.045
32 751.327 || -0.086 0.079 0.012
33 791.967 || 0.495 -0.100 -0.528
34 802.527 || -0.219 0.457 -0.129
35 811.248 || -0.309 -0.182 -0.183
36 826.950 || -0.220 0.051 -0.022
37 843.445 || 0.192 -0.272 0.251
38 941.234 || -0.099 -0.189 0.238
39 943.158 || -0.284 -0.189 -0.169
40 977.587 || -0.537 -0.731 0.335
41 1018.862 || 0.133 1.112 1.315
42 1044.099 || 0.894 -0.457 0.201
43 1056.547 || -1.395 -0.487 -0.075
44 1094.429 || -0.468 1.114 -0.939
45 1157.988 || 0.146 0.981 0.144
46 1208.777 || -0.173 -0.955 0.051
47 1226.005 || 0.046 -0.150 -0.110
48 1248.088 || -2.972 -0.214 -2.026
49 1305.009 || 3.562 -4.735 0.948
50 1334.079 || 5.153 3.236 0.116
51 1360.419 || -0.868 -1.442 -0.215
52 1384.489 || -0.504 1.188 0.108
53 1411.013 || -0.019 0.848 -0.013
54 1423.819 || 0.618 -1.136 0.387
55 1431.172 || -0.364 1.520 0.343
56 1456.589 || -0.959 0.678 -0.124
57 1467.813 || -0.327 -0.281 0.459
58 1499.387 || -0.260 0.136 0.012
59 1536.100 || 0.905 -1.795 -0.363
60 1563.524 || 0.599 -0.995 0.069
61 1590.615 || -1.440 -1.479 -0.948
62 1595.688 || 1.858 -2.205 -0.033
63 1680.774 || 1.709 1.612 0.256
64 3071.035 || 0.116 -0.303 -0.404
65 3076.721 || 0.263 -0.113 0.447
66 3144.800 || -0.170 -0.246 0.537
67 3179.917 || 0.404 -0.153 0.157
68 3249.809 || 0.689 0.075 0.148
69 3813.650 || -0.603 0.510 -0.189
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.001929 0.044 1.880 0.215
2 0.000 || 0.000916 0.021 0.893 0.102
3 0.000 || 0.001682 0.039 1.640 0.188
4 0.000 || 0.000474 0.011 0.462 0.053
5 0.000 || 0.004414 0.102 4.303 0.492
6 0.000 || 0.003158 0.073 3.078 0.352
7 57.978 || 0.000367 0.008 0.358 0.041
8 76.565 || 0.001861 0.043 1.814 0.207
9 96.292 || 0.001859 0.043 1.812 0.207
10 107.853 || 0.007498 0.173 7.310 0.836
11 115.745 || 0.003041 0.070 2.964 0.339
12 132.046 || 0.001463 0.034 1.426 0.163
13 164.880 || 0.000518 0.012 0.505 0.058
14 206.329 || 0.001063 0.025 1.037 0.119
15 220.742 || 0.003115 0.072 3.036 0.347
16 229.282 || 0.003866 0.089 3.769 0.431
17 250.723 || 0.008733 0.201 8.513 0.974
18 326.513 || 0.005592 0.129 5.452 0.624
19 346.175 || 0.000939 0.022 0.915 0.105
20 349.678 || 0.000863 0.020 0.841 0.096
21 388.876 || 0.013273 0.306 12.939 1.480
22 390.522 || 0.000897 0.021 0.875 0.100
23 430.774 || 0.004618 0.107 4.502 0.515
24 469.366 || 0.015802 0.365 15.405 1.762
25 482.369 || 0.085535 1.973 83.384 9.538
26 512.902 || 0.010052 0.232 9.800 1.121
27 529.051 || 0.000811 0.019 0.791 0.090
28 594.126 || 0.009922 0.229 9.672 1.106
29 660.600 || 0.011104 0.256 10.825 1.238
30 694.990 || 0.023483 0.542 22.892 2.619
31 724.872 || 0.003989 0.092 3.889 0.445
32 751.327 || 0.000595 0.014 0.580 0.066
33 791.967 || 0.023160 0.534 22.578 2.583
34 802.527 || 0.011852 0.273 11.554 1.322
35 811.248 || 0.007014 0.162 6.838 0.782
36 826.950 || 0.002232 0.051 2.176 0.249
37 843.445 || 0.007540 0.174 7.350 0.841
38 941.234 || 0.004424 0.102 4.312 0.493
39 943.158 || 0.006285 0.145 6.127 0.701
40 977.587 || 0.040521 0.935 39.501 4.518
41 1018.862 || 0.129386 2.985 126.132 14.428
42 1044.099 || 0.045437 1.048 44.294 5.067
43 1056.547 || 0.094908 2.190 92.521 10.583
44 1094.429 || 0.101482 2.341 98.929 11.316
45 1157.988 || 0.043568 1.005 42.472 4.858
46 1208.777 || 0.040940 0.945 39.911 4.565
47 1226.005 || 0.001593 0.037 1.553 0.178
48 1248.088 || 0.562619 12.980 548.469 62.737
49 1305.009 || 1.560482 36.002 1521.235 174.006
50 1334.079 || 1.605316 37.036 1564.941 179.006
51 1360.419 || 0.124804 2.879 121.665 13.917
52 1384.489 || 0.072704 1.677 70.876 8.107
53 1411.013 || 0.031224 0.720 30.439 3.482
54 1423.819 || 0.078949 1.821 76.963 8.803
55 1431.172 || 0.110940 2.559 108.149 12.371
56 1456.589 || 0.060441 1.394 58.920 6.740
57 1467.813 || 0.017200 0.397 16.768 1.918
58 1499.387 || 0.003732 0.086 3.638 0.416
59 1536.100 || 0.180934 4.174 176.384 20.176
60 1563.524 || 0.058655 1.353 57.180 6.540
61 1590.615 || 0.223744 5.162 218.117 24.949
62 1595.688 || 0.360488 8.317 351.422 40.197
63 1680.774 || 0.242140 5.586 236.050 27.001
64 3071.035 || 0.011635 0.268 11.342 1.297
65 3076.721 || 0.012229 0.282 11.922 1.364
66 3144.800 || 0.016381 0.378 15.969 1.827
67 3179.917 || 0.009154 0.211 8.923 1.021
68 3249.809 || 0.021793 0.503 21.245 2.430
69 3813.650 || 0.028558 0.659 27.839 3.184
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 313297.1s wall: 315372.9s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
---------------
-cosmo- solvent
---------------
dielectric constant -eps- = 78.40
charge screening approach = 2
screen = (eps-1)/(eps ) = 0.98724
-lineq- algorithm = 0
-bem- low level = 3
-bem- high level = 3
-bem- from -octahedral-
solvent radius (ang.) = 0.000
atomic radii =
--------------
1 6.000 1.635
2 6.000 1.635
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 6.000 2.096
8 1.000 1.172
9 1.000 1.172
10 1.000 1.172
11 1.000 1.172
12 7.000 2.126
13 7.000 2.126
14 7.000 2.126
15 8.000 1.576
16 8.000 1.576
17 8.000 1.576
18 8.000 1.576
19 8.000 1.576
20 8.000 1.576
21 8.000 1.576
22 1.000 1.172
23 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.39760996 2.58903206 -0.08819652 1.635
2 -1.87367669 1.31722104 -0.35923260 1.635
3 -2.14955085 -1.49114358 -0.66671373 1.635
4 0.11737615 -2.77032532 0.36221389 1.635
5 2.33579852 -1.56386770 0.73779195 1.635
6 2.54966021 1.06908216 0.43372049 1.635
7 0.62605487 5.37630211 -0.55115737 2.096
8 2.41823537 5.78195158 -1.46780647 1.172
9 0.61449715 6.42953937 1.22024835 1.172
10 -0.93914620 6.05488422 -1.68896303 1.172
11 3.96378429 -2.61700460 1.37063399 1.172
12 -4.19759086 2.61005156 -0.63626057 2.126
13 -0.07277601 -5.39680434 0.95036951 2.126
14 4.99737321 2.08443827 0.88239794 2.126
15 -5.98257981 1.40782992 -1.57232346 1.576
16 -4.45023734 4.80248049 0.09192978 1.576
17 1.82877213 -6.55004228 1.61552020 1.576
18 -2.16346358 -6.38546604 0.78747438 1.576
19 5.24632089 4.35784859 1.31752438 1.576
20 6.81073654 0.62354526 0.86839120 1.576
21 -2.43744902 -2.18011818 -3.27029291 1.576
22 -4.08015213 -1.54194079 -3.72180949 1.172
23 -3.82851930 -2.12890997 0.35050337 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 13, 13 ) 13
2 ( 12, 12 ) 12
3 ( 7, 7 ) 7
4 ( 11, 11 ) 11
5 ( 28, 28 ) 28
6 ( 14, 14 ) 14
7 ( 61, 61 ) 61
8 ( 16, 16 ) 16
9 ( 18, 18 ) 18
10 ( 15, 15 ) 15
11 ( 47, 47 ) 47
12 ( 44, 44 ) 44
13 ( 52, 52 ) 52
14 ( 51, 51 ) 51
15 ( 50, 50 ) 50
16 ( 47, 47 ) 47
17 ( 53, 53 ) 53
18 ( 54, 54 ) 54
19 ( 44, 44 ) 44
20 ( 53, 53 ) 53
21 ( 63, 63 ) 63
22 ( 42, 42 ) 42
23 ( 48, 48 ) 48
number of -cosmo- surface points = 843
molecular surface = 227.688 angstrom**2
molecular volume = 133.192 angstrom**3
G(cav/disp) = 1.998 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 23
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 553
number of shells: 223
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1103
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.91934E-07
Largest S eigenvalue : 5.88828E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
4.92D-07 9.25D-07 1.02D-06 1.19D-06 2.95D-06 5.89D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=pbe0 formula=H6C7O7N3 charge=-1 mult=1
Time after variat. SCF: 496255.3
Time prior to 1st pass: 496255.4
Grid_pts file = /files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/dft-pbe0-H6C7O7N3-2693.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 44 Max. recs in file = 684269
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -960.2614433623 -2.23D+03 9.84D-07 5.79D-08496616.5
d= 0,ls=0.0,diis 2 -960.2614433328 2.96D-08 6.78D-07 3.75D-07496959.3
printing cosmo charges for bq module
/files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/co
smo.xyz
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.32 45320402
Stack Space remaining (MW): 45.87 45871649
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -960.3429692788 -8.15D-02 2.23D-03 1.13D-02497326.3
printing cosmo charges for bq module
/files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/co
smo.xyz
d= 0,ls=0.0,diis 2 -960.3452913748 -2.32D-03 2.14D-04 1.23D-02497694.8
printing cosmo charges for bq module
/files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/co
smo.xyz
d= 0,ls=0.0,diis 3 -960.3463969132 -1.11D-03 1.32D-04 1.67D-03498063.3
printing cosmo charges for bq module
/files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/co
smo.xyz
d= 0,ls=0.0,diis 4 -960.3465682972 -1.71D-04 3.86D-05 2.22D-04498431.4
printing cosmo charges for bq module
/files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/co
smo.xyz
d= 0,ls=0.0,diis 5 -960.3465808505 -1.26D-05 1.74D-05 1.23D-04498798.5
printing cosmo charges for bq module
/files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/co
smo.xyz
d= 0,ls=0.0,diis 6 -960.3465930460 -1.22D-05 4.31D-06 5.53D-06499166.4
printing cosmo charges for bq module
/files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/co
smo.xyz
d= 0,ls=0.0,diis 7 -960.3465941753 -1.13D-06 1.65D-06 1.39D-06499534.6
printing cosmo charges for bq module
/files0/seattle-1/home/bylaska/Projects/SNWC/dft-pbe0-meisenheimer3.xyz_2693/co
smo.xyz
d= 0,ls=0.0,diis 8 -960.3465944529 -2.78D-07 5.20D-07 5.51D-08499901.9
Total DFT energy = -960.346594452851
One electron energy = -3875.080348048061
Coulomb energy = 1746.755153533600
Exchange-Corr. energy = -120.235600510739
Nuclear repulsion energy = 1272.781454641654
Numeric. integr. density = 125.999954006360
Total iterative time = 3646.5s
COSMO solvation results
-----------------------
gas phase energy = -960.2614433328
sol phase energy = -960.3465944529
(electrostatic) solvation energy = 0.0851511201 ( 53.43 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 17 Occ=2.000000D+00 E=-1.022475D+01
MO Center= 3.3D-01, 2.8D+00, -2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.565127 7 C s 176 -0.454891 7 C s
Vector 18 Occ=2.000000D+00 E=-1.274929D+00
MO Center= -7.7D-02, -3.1D+00, 5.6D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.392771 13 N s 423 0.267481 18 O s
394 0.259982 17 O s 427 0.153486 18 O s
398 0.150365 17 O s
Vector 19 Occ=2.000000D+00 E=-1.268527D+00
MO Center= 2.9D+00, 1.2D+00, 5.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.390394 14 N s 452 0.262783 19 O s
481 0.262175 20 O s 456 0.151908 19 O s
485 0.150177 20 O s
Vector 20 Occ=2.000000D+00 E=-1.267557D+00
MO Center= -2.4D+00, 1.5D+00, -3.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.390576 12 N s 365 0.268509 16 O s
336 0.256450 15 O s 369 0.154436 16 O s
340 0.150113 15 O s
Vector 21 Occ=2.000000D+00 E=-1.094562D+00
MO Center= -1.0D-01, -3.1D+00, 5.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 -0.353823 17 O s 423 0.345755 18 O s
398 -0.258060 17 O s 427 0.251476 18 O s
279 -0.202288 13 N px
Vector 22 Occ=2.000000D+00 E=-1.087865D+00
MO Center= -2.4D+00, 1.2D+00, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.335201 16 O s 336 0.331336 15 O s
369 -0.242494 16 O s 340 0.238830 15 O s
251 -0.163636 12 N py
Vector 23 Occ=2.000000D+00 E=-1.086408D+00
MO Center= 2.9D+00, 1.2D+00, 5.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -0.356368 19 O s 481 0.354205 20 O s
456 -0.257091 19 O s 485 0.252905 20 O s
309 -0.191122 14 N py
Vector 24 Occ=2.000000D+00 E=-1.067249D+00
MO Center= -1.5D+00, -7.8D-01, -1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.467586 21 O s 514 -0.317923 21 O s
506 0.158998 21 O s 64 -0.158014 3 C s
Vector 25 Occ=2.000000D+00 E=-9.330110D-01
MO Center= 3.5D-01, 1.6D-01, 5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.243173 6 C s 6 0.209327 1 C s
35 0.190812 2 C s 122 0.189653 5 C s
93 0.184775 4 C s
Vector 26 Occ=2.000000D+00 E=-8.741697D-01
MO Center= -3.3D-01, -5.1D-01, 9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.268479 4 C s 35 -0.204494 2 C s
6 -0.169418 1 C s 122 0.152594 5 C s
Vector 27 Occ=2.000000D+00 E=-8.620717D-01
MO Center= 4.5D-01, 3.4D-01, 9.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.252227 6 C s 35 0.192264 2 C s
Vector 28 Occ=2.000000D+00 E=-7.870655D-01
MO Center= 1.2D-01, 1.6D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.274890 7 C s 6 0.249463 1 C s
Vector 29 Occ=2.000000D+00 E=-7.583853D-01
MO Center= 4.3D-01, -6.1D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.217057 13 N s 122 0.187503 5 C s
307 -0.168660 14 N s
Vector 30 Occ=2.000000D+00 E=-7.319651D-01
MO Center= -3.0D-01, -4.0D-01, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.324501 3 C s 122 0.260437 5 C s
Vector 31 Occ=2.000000D+00 E=-6.920225D-01
MO Center= 1.4D-01, 1.0D+00, -8.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.293582 7 C s 6 -0.197807 1 C s
Vector 32 Occ=2.000000D+00 E=-6.255292D-01
MO Center= 1.4D-01, 9.3D-01, -4.8D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -0.206096 14 N s 249 0.194726 12 N s
340 -0.182109 15 O s 485 0.178267 20 O s
481 0.171457 20 O s 336 -0.169629 15 O s
151 0.164735 6 C s 456 0.154865 19 O s
Vector 33 Occ=2.000000D+00 E=-6.189297D-01
MO Center= -2.6D-01, -3.0D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.180718 13 N s 369 -0.167955 16 O s
365 -0.158340 16 O s 398 0.158129 17 O s
93 0.156052 4 C s 427 0.154188 18 O s
249 0.152463 12 N s 423 0.151574 18 O s
Vector 34 Occ=2.000000D+00 E=-5.987893D-01
MO Center= 3.2D-01, -1.3D+00, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.171734 18 O s 398 0.171557 17 O s
280 0.171219 13 N py 188 0.170145 7 C s
394 0.163620 17 O s 423 0.157655 18 O s
Vector 35 Occ=2.000000D+00 E=-5.772702D-01
MO Center= -4.0D-01, -2.2D-01, -7.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.157720 13 N pz
Vector 36 Occ=2.000000D+00 E=-5.684352D-01
MO Center= 1.1D+00, -4.3D-01, 3.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.352720 7 C s 16 -0.219810 1 C py
310 -0.202394 14 N pz
Vector 37 Occ=2.000000D+00 E=-5.627734D-01
MO Center= -5.4D-01, -2.4D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.204213 12 N pz 281 0.198109 13 N pz
188 0.189286 7 C s
Vector 38 Occ=2.000000D+00 E=-5.568159D-01
MO Center= 1.1D+00, -9.7D-02, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.195468 14 N pz
Vector 39 Occ=2.000000D+00 E=-5.530313D-01
MO Center= -8.5D-01, 3.7D-01, 9.0D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.208529 7 C s 252 0.166764 12 N pz
369 -0.162583 16 O s 367 -0.158089 16 O py
Vector 40 Occ=2.000000D+00 E=-5.507215D-01
MO Center= 5.5D-01, -1.6D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.220457 7 C s 485 0.157970 20 O s
Vector 41 Occ=2.000000D+00 E=-5.393592D-01
MO Center= -4.4D-01, -4.7D-01, -9.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -0.123136 12 N px 513 -0.119026 21 O pz
398 0.117876 17 O s 279 -0.117874 13 N px
35 0.117504 2 C s 308 -0.114407 14 N px
427 -0.113081 18 O s
Vector 42 Occ=2.000000D+00 E=-5.348083D-01
MO Center= -3.0D-01, -3.6D-01, -3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.147242 21 O px 513 0.143722 21 O pz
68 -0.137620 3 C s
Vector 43 Occ=2.000000D+00 E=-5.328954D-01
MO Center= -8.6D-02, 2.3D-02, -3.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.136140 3 C s 251 0.133012 12 N py
Vector 44 Occ=2.000000D+00 E=-5.057621D-01
MO Center= 7.0D-01, 3.6D-01, 9.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.165339 5 C py
Vector 45 Occ=2.000000D+00 E=-4.978858D-01
MO Center= -7.3D-01, -5.5D-03, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.164657 3 C py
Vector 46 Occ=2.000000D+00 E=-4.433272D-01
MO Center= 2.5D-01, 2.0D+00, -7.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.215168 7 C pz 215 -0.190621 9 H s
9 -0.150104 1 C pz
Vector 47 Occ=2.000000D+00 E=-4.408798D-01
MO Center= -2.3D-02, -5.5D-03, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.179144 21 O pz 517 0.154334 21 O pz
123 -0.152556 5 C px
Vector 48 Occ=2.000000D+00 E=-4.217988D-01
MO Center= 9.4D-02, 1.3D+00, -3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.206674 1 C py 188 -0.181569 7 C s
182 0.161410 7 C py
Vector 49 Occ=2.000000D+00 E=-4.100402D-01
MO Center= 9.5D-02, 1.8D+00, -4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.204221 7 C px 225 -0.182470 10 H s
Vector 50 Occ=2.000000D+00 E=-3.903665D-01
MO Center= -5.4D-01, -3.6D-01, -4.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 -0.157382 21 O s 511 -0.154636 21 O px
Vector 51 Occ=2.000000D+00 E=-3.694995D-01
MO Center= 5.6D-01, 4.2D-02, 7.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.193115 5 C pz 154 -0.184017 6 C pz
188 0.179925 7 C s
Vector 52 Occ=2.000000D+00 E=-3.517094D-01
MO Center= -2.3D-02, -2.8D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.175094 18 O py 429 -0.160001 18 O py
366 -0.159500 16 O px 453 0.158785 19 O px
396 -0.156139 17 O py
Vector 53 Occ=2.000000D+00 E=-3.443464D-01
MO Center= -1.8D-01, -2.6D+00, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.255533 18 O pz 430 0.237807 18 O pz
188 -0.231329 7 C s 397 -0.210837 17 O pz
401 -0.196151 17 O pz 396 -0.191871 17 O py
400 -0.175276 17 O py 422 0.172411 18 O pz
Vector 54 Occ=2.000000D+00 E=-3.424178D-01
MO Center= 3.0D-02, -1.7D+00, 3.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -0.207760 17 O pz 401 -0.189288 17 O pz
425 0.184767 18 O py 429 0.170688 18 O py
Vector 55 Occ=2.000000D+00 E=-3.381023D-01
MO Center= 1.1D+00, 1.0D+00, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 -0.227861 20 O pz 488 -0.211878 20 O pz
160 0.168693 6 C px 315 -0.160897 14 N s
455 0.158355 19 O pz 480 -0.153741 20 O pz
Vector 56 Occ=2.000000D+00 E=-3.372777D-01
MO Center= -5.1D-01, 1.1D+00, -8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.205581 15 O pz 368 -0.198793 16 O pz
343 0.191456 15 O pz 372 -0.187877 16 O pz
455 -0.182152 19 O pz 484 0.178521 20 O pz
459 -0.168937 19 O pz 488 0.165135 20 O pz
44 0.152617 2 C px
Vector 57 Occ=2.000000D+00 E=-3.321916D-01
MO Center= 4.7D-01, 1.1D+00, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 -0.162396 20 O px 483 -0.159928 20 O py
339 -0.159868 15 O pz 455 -0.158850 19 O pz
487 -0.155993 20 O py 338 0.155913 15 O py
342 0.151711 15 O py 486 -0.150554 20 O px
Vector 58 Occ=2.000000D+00 E=-3.242694D-01
MO Center= -3.1D-01, -2.7D+00, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -0.232008 18 O py 429 -0.227668 18 O py
395 0.206223 17 O px 396 0.180534 17 O py
400 0.180035 17 O py 399 0.179917 17 O px
424 0.160246 18 O px 421 -0.156305 18 O py
Vector 59 Occ=2.000000D+00 E=-3.184589D-01
MO Center= -1.1D+00, 1.3D+00, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.252744 16 O px 370 0.247094 16 O px
338 0.229408 15 O py 342 0.210434 15 O py
362 0.171556 16 O px 188 -0.159850 7 C s
334 0.157433 15 O py 453 -0.151454 19 O px
Vector 60 Occ=2.000000D+00 E=-3.124412D-01
MO Center= 1.5D-01, 5.6D-01, -4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.203295 19 O px 457 0.199581 19 O px
366 0.198967 16 O px 370 0.192658 16 O px
Vector 61 Occ=2.000000D+00 E=-3.109082D-01
MO Center= 4.3D-01, 2.8D-02, -3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 0.219507 21 O py 512 0.217715 21 O py
453 0.195679 19 O px 457 0.191910 19 O px
483 -0.164824 20 O py
Vector 62 Occ=2.000000D+00 E=-2.961367D-01
MO Center= -2.5D-01, 3.2D-02, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.196556 2 C pz 9 0.178612 1 C pz
96 -0.169825 4 C pz
Vector 63 Occ=2.000000D+00 E=-2.336739D-01
MO Center= 1.9D-01, 5.8D-02, 7.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.217294 6 C pz 158 0.201164 6 C pz
38 -0.194581 2 C pz 42 -0.184287 2 C pz
96 -0.166737 4 C pz 100 -0.155986 4 C pz
Vector 64 Occ=0.000000D+00 E=-1.071007D-01
MO Center= -5.7D-01, -4.8D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 0.219126 13 N pz 256 -0.198984 12 N pz
281 0.193461 13 N pz 13 0.190045 1 C pz
129 -0.186864 5 C pz 252 -0.175867 12 N pz
9 0.175699 1 C pz 430 -0.164613 18 O pz
125 -0.162525 5 C pz 401 -0.153127 17 O pz
Vector 65 Occ=0.000000D+00 E=-9.730737D-02
MO Center= 1.1D+00, 3.9D-01, 3.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.668707 7 C s 16 0.377142 1 C py
314 -0.289697 14 N pz 101 0.259316 4 C s
310 -0.251246 14 N pz 14 0.231207 1 C s
74 0.205325 3 C py 459 0.204241 19 O pz
45 0.201345 2 C py 488 0.195771 20 O pz
Vector 66 Occ=0.000000D+00 E=-4.138742D-02
MO Center= 1.2D-01, -6.1D-02, 7.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.333882 4 C pz 75 0.287140 3 C pz
314 -0.264723 14 N pz 537 0.243025 22 H s
227 0.241280 10 H s 289 0.232765 13 N pz
285 0.232550 13 N pz 547 -0.222497 23 H s
74 -0.222178 3 C py 310 -0.220606 14 N pz
Vector 67 Occ=0.000000D+00 E= 1.817613D-03
MO Center= -3.5D-01, 4.7D-01, -1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.559322 7 C s 547 2.078668 23 H s
237 1.796275 11 H s 160 1.386552 6 C px
131 -1.221283 5 C px 315 -1.156206 14 N s
132 1.132250 5 C py 44 1.118356 2 C px
43 -1.078692 2 C s 46 1.075189 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.580078D-02
MO Center= -1.8D-01, 9.2D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.610443 7 C s 101 -1.948976 4 C s
14 -1.869052 1 C s 207 -1.470536 8 H s
227 -1.422370 10 H s 547 1.389175 23 H s
72 -1.379664 3 C s 16 -1.284540 1 C py
45 -1.116609 2 C py 102 0.975445 4 C px
Vector 69 Occ=0.000000D+00 E= 1.884644D-02
MO Center= -5.7D-01, 9.3D-01, 1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.728381 7 C s 101 4.576986 4 C s
14 4.304570 1 C s 72 3.494600 3 C s
16 3.293870 1 C py 45 2.670272 2 C py
217 2.371489 9 H s 74 2.140218 3 C py
73 -2.090120 3 C px 190 1.952378 7 C py
Vector 70 Occ=0.000000D+00 E= 2.159418D-02
MO Center= 9.6D-01, -8.2D-01, 6.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.763435 11 H s 131 -3.096397 5 C px
132 2.372769 5 C py 286 -1.949719 13 N s
103 -1.913510 4 C py 133 -1.631871 5 C pz
73 -1.584609 3 C px 547 -1.417999 23 H s
227 -1.417907 10 H s 257 -1.189121 12 N s
Vector 71 Occ=0.000000D+00 E= 3.172924D-02
MO Center= -7.5D-01, 1.2D-01, 9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.550906 7 C s 547 -3.351192 23 H s
75 2.085267 3 C pz 217 -1.982631 9 H s
207 1.860649 8 H s 74 -1.749414 3 C py
16 -1.744074 1 C py 101 -1.491527 4 C s
14 -1.461878 1 C s 45 -1.457338 2 C py
Vector 72 Occ=0.000000D+00 E= 4.629304D-02
MO Center= 3.6D-01, 1.6D+00, -8.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.538240 10 H s 188 3.921351 7 C s
237 -3.459013 11 H s 207 2.671592 8 H s
547 2.562396 23 H s 16 -2.429238 1 C py
160 2.391007 6 C px 315 -2.278106 14 N s
189 -2.263353 7 C px 73 2.086579 3 C px
Vector 73 Occ=0.000000D+00 E= 5.028682D-02
MO Center= -1.7D-01, 1.4D+00, -3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.760107 7 C s 315 4.016862 14 N s
207 3.475262 8 H s 257 3.225790 12 N s
217 -2.984621 9 H s 43 -2.589808 2 C s
160 -2.438214 6 C px 547 2.432160 23 H s
44 2.275689 2 C px 227 2.266463 10 H s
Vector 74 Occ=0.000000D+00 E= 5.211607D-02
MO Center= -3.0D-01, 1.0D+00, -1.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.578122 7 C s 257 -4.124201 12 N s
44 -3.844891 2 C px 103 3.441995 4 C py
217 -3.216935 9 H s 315 -2.678095 14 N s
161 2.043180 6 C py 317 -1.996611 14 N py
160 1.752933 6 C px 14 -1.721541 1 C s
Vector 75 Occ=0.000000D+00 E= 5.559597D-02
MO Center= 3.2D-01, -8.3D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.708780 13 N s 103 6.452747 4 C py
188 -5.492254 7 C s 45 3.911027 2 C py
257 3.710143 12 N s 44 2.710629 2 C px
315 2.686925 14 N s 43 -2.507347 2 C s
237 2.433269 11 H s 161 2.101182 6 C py
Vector 76 Occ=0.000000D+00 E= 6.669879D-02
MO Center= 8.4D-01, 1.0D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.383556 7 C s 16 6.260928 1 C py
101 4.998500 4 C s 14 4.704872 1 C s
72 3.508969 3 C s 190 2.992975 7 C py
74 2.977208 3 C py 45 2.875490 2 C py
15 2.239271 1 C px 75 -2.171432 3 C pz
Vector 77 Occ=0.000000D+00 E= 8.064827D-02
MO Center= -9.8D-02, 7.5D-01, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -6.169842 2 C px 160 -5.216141 6 C px
188 4.730444 7 C s 227 -4.190292 10 H s
315 3.500573 14 N s 257 -3.101116 12 N s
16 -2.895019 1 C py 189 -2.681095 7 C px
207 2.539110 8 H s 101 -2.286696 4 C s
Vector 78 Occ=0.000000D+00 E= 8.167781D-02
MO Center= 1.3D-01, 4.4D-01, -6.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.790961 7 C s 160 -6.954739 6 C px
257 -6.676274 12 N s 16 6.196955 1 C py
44 -5.011344 2 C px 45 4.607092 2 C py
315 4.348585 14 N s 15 4.095371 1 C px
14 3.855853 1 C s 101 3.631221 4 C s
Vector 79 Occ=0.000000D+00 E= 8.779535D-02
MO Center= 9.3D-02, 6.1D-02, -6.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.589598 7 C s 16 -7.685832 1 C py
14 -5.980443 1 C s 101 -5.473539 4 C s
44 -4.974747 2 C px 190 -4.520200 7 C py
74 -3.675926 3 C py 43 3.400903 2 C s
45 -3.351188 2 C py 315 3.331488 14 N s
Vector 80 Occ=0.000000D+00 E= 9.164350D-02
MO Center= -9.4D-02, 6.9D-01, -2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.037727 7 C s 14 -10.887578 1 C s
101 -10.298664 4 C s 16 -10.129837 1 C py
286 9.035511 13 N s 190 -6.295718 7 C py
72 -6.091130 3 C s 45 -5.800698 2 C py
17 5.614089 1 C pz 74 -5.422898 3 C py
Vector 81 Occ=0.000000D+00 E= 1.067158D-01
MO Center= -5.2D-01, 1.6D-01, -3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.852759 2 C px 73 -6.179664 3 C px
160 5.872228 6 C px 74 4.417193 3 C py
207 -4.323078 8 H s 15 -3.978805 1 C px
188 -3.819740 7 C s 257 3.751624 12 N s
102 3.632286 4 C px 489 3.520843 20 O s
Vector 82 Occ=0.000000D+00 E= 1.097546D-01
MO Center= 1.7D-02, 3.0D-01, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.651866 12 N s 315 6.643250 14 N s
44 -6.078410 2 C px 160 -5.433912 6 C px
102 -3.832673 4 C px 131 2.930911 5 C px
74 -2.778933 3 C py 460 -2.763462 19 O s
189 2.752154 7 C px 188 2.614169 7 C s
Vector 83 Occ=0.000000D+00 E= 1.128346D-01
MO Center= 2.9D-01, -3.9D-01, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -4.913324 3 C py 547 -4.424875 23 H s
315 -4.158319 14 N s 257 3.702876 12 N s
188 3.620827 7 C s 73 -3.196827 3 C px
103 2.767125 4 C py 286 2.660662 13 N s
104 -2.633180 4 C pz 489 2.548532 20 O s
Vector 84 Occ=0.000000D+00 E= 1.155599D-01
MO Center= -1.3D+00, -1.8D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.069080 7 C s 101 8.333850 4 C s
14 8.256516 1 C s 72 8.006229 3 C s
160 -7.240573 6 C px 547 -7.094425 23 H s
257 -6.834685 12 N s 315 6.727194 14 N s
16 6.139150 1 C py 15 6.083619 1 C px
Vector 85 Occ=0.000000D+00 E= 1.196343D-01
MO Center= 6.4D-01, -3.9D-02, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.717202 7 C s 547 -4.392374 23 H s
237 4.285736 11 H s 131 -4.096816 5 C px
73 -3.972266 3 C px 74 -3.918275 3 C py
16 -3.741544 1 C py 101 -3.558004 4 C s
14 -3.092339 1 C s 257 -3.086746 12 N s
Vector 86 Occ=0.000000D+00 E= 1.267461D-01
MO Center= 4.0D-01, 1.3D+00, -2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.538221 7 C s 286 6.422423 13 N s
16 -5.498674 1 C py 74 -5.490469 3 C py
103 5.214134 4 C py 43 4.673307 2 C s
431 -4.109842 18 O s 101 -3.756373 4 C s
132 -3.358627 5 C py 44 -3.207034 2 C px
Vector 87 Occ=0.000000D+00 E= 1.299130D-01
MO Center= 3.1D-01, 2.3D-01, -7.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 5.112843 15 O s 259 4.036086 12 N py
44 -3.681509 2 C px 257 -3.525337 12 N s
373 -3.397269 16 O s 188 3.131374 7 C s
258 2.856798 12 N px 402 -2.735576 17 O s
227 -2.722469 10 H s 287 2.721243 13 N px
Vector 88 Occ=0.000000D+00 E= 1.319664D-01
MO Center= 3.1D-01, 7.6D-01, -1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.359991 7 C s 16 -16.101741 1 C py
101 -14.563489 4 C s 14 -14.475758 1 C s
74 -9.628488 3 C py 72 -9.041965 3 C s
190 -8.783397 7 C py 45 -7.875135 2 C py
15 -5.850627 1 C px 43 5.556422 2 C s
Vector 89 Occ=0.000000D+00 E= 1.362804D-01
MO Center= 2.1D-01, -6.5D-01, 2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.706297 7 C s 237 6.553313 11 H s
286 -6.303973 13 N s 257 5.708762 12 N s
131 -5.586845 5 C px 14 -4.886231 1 C s
402 4.517288 17 O s 15 -4.040985 1 C px
74 -4.001406 3 C py 103 -3.898084 4 C py
Vector 90 Occ=0.000000D+00 E= 1.444135D-01
MO Center= 1.2D-01, 1.4D-01, -1.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -33.971159 7 C s 101 12.956395 4 C s
45 12.160215 2 C py 14 11.484489 1 C s
16 11.332937 1 C py 103 9.501315 4 C py
286 9.353051 13 N s 190 7.375251 7 C py
72 7.227676 3 C s 17 -6.403993 1 C pz
Vector 91 Occ=0.000000D+00 E= 1.461594D-01
MO Center= -3.1D-01, 7.5D-01, 1.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.340421 3 C pz 188 9.649107 7 C s
45 -8.843183 2 C py 315 8.288277 14 N s
257 7.040336 12 N s 104 6.280164 4 C pz
46 5.299407 2 C pz 16 4.713670 1 C py
547 4.686637 23 H s 217 -4.553539 9 H s
Vector 92 Occ=0.000000D+00 E= 1.540924D-01
MO Center= 3.4D-01, 2.5D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -7.267730 13 N s 132 7.115019 5 C py
189 5.667973 7 C px 287 5.484260 13 N px
431 5.472756 18 O s 207 -5.237773 8 H s
103 -5.138723 4 C py 257 4.810358 12 N s
16 4.519552 1 C py 161 -4.244293 6 C py
Vector 93 Occ=0.000000D+00 E= 1.602328D-01
MO Center= -2.7D-02, 7.1D-04, 2.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.745124 3 C py 103 -5.756153 4 C py
373 -5.578929 16 O s 259 5.503034 12 N py
16 5.223528 1 C py 344 4.734720 15 O s
286 -4.718861 13 N s 45 -4.610629 2 C py
402 4.485345 17 O s 207 3.982824 8 H s
Vector 94 Occ=0.000000D+00 E= 1.623258D-01
MO Center= -5.4D-02, 1.7D+00, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.226126 7 C s 16 -12.277166 1 C py
315 -9.154953 14 N s 227 -7.864230 10 H s
43 7.173589 2 C s 101 -6.448966 4 C s
74 -6.280434 3 C py 14 -5.610879 1 C s
191 -5.508770 7 C pz 161 5.377817 6 C py
Vector 95 Occ=0.000000D+00 E= 1.668359D-01
MO Center= 3.1D-02, 1.2D+00, -9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.468059 7 C s 315 6.764362 14 N s
16 6.744623 1 C py 160 -5.347293 6 C px
74 5.242361 3 C py 101 4.530457 4 C s
72 4.210908 3 C s 15 4.208746 1 C px
259 4.168548 12 N py 373 -4.166356 16 O s
Vector 96 Occ=0.000000D+00 E= 1.692222D-01
MO Center= 1.2D+00, 8.2D-01, 8.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -6.807284 14 N py 460 6.577605 19 O s
131 6.370736 5 C px 188 6.147084 7 C s
287 5.854600 13 N px 237 -5.827157 11 H s
489 -5.698318 20 O s 402 -5.588742 17 O s
73 5.421686 3 C px 16 -5.114052 1 C py
Vector 97 Occ=0.000000D+00 E= 1.720223D-01
MO Center= -7.5D-02, 9.4D-03, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.230281 7 C s 315 8.807757 14 N s
45 7.815454 2 C py 160 -6.848277 6 C px
103 6.273538 4 C py 257 5.829790 12 N s
286 5.697172 13 N s 402 -4.184044 17 O s
190 4.032790 7 C py 14 3.979610 1 C s
Vector 98 Occ=0.000000D+00 E= 1.786242D-01
MO Center= 1.6D-01, 8.1D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.536201 14 N s 257 -7.671787 12 N s
160 7.015884 6 C px 16 -6.922059 1 C py
188 6.766369 7 C s 161 6.459562 6 C py
43 5.325459 2 C s 460 4.923282 19 O s
344 4.807196 15 O s 317 -3.914434 14 N py
Vector 99 Occ=0.000000D+00 E= 1.843050D-01
MO Center= 1.4D-01, -3.4D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.566769 2 C py 161 5.952301 6 C py
188 -5.722758 7 C s 286 -5.015445 13 N s
131 -3.829241 5 C px 14 3.477362 1 C s
190 3.466417 7 C py 317 -3.439250 14 N py
257 -3.262523 12 N s 489 -2.922181 20 O s
Vector 100 Occ=0.000000D+00 E= 1.858966D-01
MO Center= -7.7D-02, 7.2D-02, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.600245 7 C s 15 7.802572 1 C px
102 -6.637353 4 C px 131 5.390898 5 C px
161 5.341983 6 C py 160 -4.676126 6 C px
257 4.464541 12 N s 73 4.052537 3 C px
103 3.989653 4 C py 14 3.985261 1 C s
Vector 101 Occ=0.000000D+00 E= 1.939235D-01
MO Center= 3.8D-02, 9.1D-01, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.743812 7 C s 257 -13.281188 12 N s
315 -12.322287 14 N s 16 -11.872389 1 C py
43 8.784276 2 C s 160 8.215029 6 C px
44 -7.664534 2 C px 14 -7.346378 1 C s
74 -6.863079 3 C py 101 -6.612676 4 C s
Vector 102 Occ=0.000000D+00 E= 1.959382D-01
MO Center= 3.7D-01, 1.3D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -13.489077 13 N s 103 -12.318947 4 C py
17 -10.284778 1 C pz 188 9.240098 7 C s
16 -7.935475 1 C py 104 7.460715 4 C pz
162 7.341992 6 C pz 46 6.307834 2 C pz
191 5.806295 7 C pz 315 -5.542037 14 N s
Vector 103 Occ=0.000000D+00 E= 2.018087D-01
MO Center= -4.0D-02, 1.5D-01, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -36.815119 7 C s 14 17.768700 1 C s
16 16.129330 1 C py 101 14.793138 4 C s
286 -11.934508 13 N s 44 11.650373 2 C px
45 11.395101 2 C py 72 10.291983 3 C s
190 9.184678 7 C py 102 -8.324942 4 C px
Vector 104 Occ=0.000000D+00 E= 2.066415D-01
MO Center= 1.5D-01, 5.6D-02, -2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 17.156394 6 C px 315 -17.128252 14 N s
257 11.710373 12 N s 44 11.682739 2 C px
15 -8.321718 1 C px 286 7.697316 13 N s
103 7.297727 4 C py 161 6.798014 6 C py
131 -5.430624 5 C px 460 5.034398 19 O s
Vector 105 Occ=0.000000D+00 E= 2.079991D-01
MO Center= -2.0D-01, 3.4D-01, -7.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.593228 7 C s 74 16.452790 3 C py
16 16.144837 1 C py 14 14.968783 1 C s
101 14.832840 4 C s 44 14.482036 2 C px
286 -12.149193 13 N s 72 10.053410 3 C s
257 9.887089 12 N s 73 -9.260173 3 C px
Vector 106 Occ=0.000000D+00 E= 2.155246D-01
MO Center= -4.3D-01, -1.2D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.684241 7 C s 16 -10.807327 1 C py
14 -7.193008 1 C s 45 -6.232195 2 C py
101 -6.068766 4 C s 132 -5.860379 5 C py
102 5.692482 4 C px 287 -5.129450 13 N px
190 -4.459337 7 C py 43 4.177682 2 C s
Vector 107 Occ=0.000000D+00 E= 2.168777D-01
MO Center= 2.8D-01, 2.9D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.306579 7 C s 315 13.816852 14 N s
161 -13.146244 6 C py 103 -11.744861 4 C py
45 -10.002062 2 C py 17 9.964682 1 C pz
101 -9.146010 4 C s 160 -8.906988 6 C px
460 -8.675510 19 O s 317 8.557240 14 N py
Vector 108 Occ=0.000000D+00 E= 2.185179D-01
MO Center= 3.5D-01, 7.5D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -15.580636 12 N s 44 -14.022461 2 C px
160 -13.910870 6 C px 315 12.049988 14 N s
188 -9.937975 7 C s 15 9.773600 1 C px
45 9.693230 2 C py 489 -5.597150 20 O s
317 -4.383255 14 N py 17 -4.098225 1 C pz
Vector 109 Occ=0.000000D+00 E= 2.251781D-01
MO Center= 1.3D-01, -1.5D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.402209 7 C s 286 -6.108149 13 N s
16 -4.629003 1 C py 315 4.436809 14 N s
160 -4.274592 6 C px 257 3.841074 12 N s
14 -3.808084 1 C s 101 -3.744267 4 C s
103 -3.612548 4 C py 45 -3.361925 2 C py
Vector 110 Occ=0.000000D+00 E= 2.262426D-01
MO Center= -3.0D-01, -5.3D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.449849 7 C s 103 -16.539376 4 C py
257 14.180695 12 N s 45 -12.793215 2 C py
286 -12.084751 13 N s 16 -9.915954 1 C py
101 -9.274316 4 C s 315 8.716337 14 N s
17 7.699217 1 C pz 14 -7.526353 1 C s
Vector 111 Occ=0.000000D+00 E= 2.364495D-01
MO Center= -3.9D-01, -2.2D-01, 3.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -16.495367 2 C px 257 -15.945737 12 N s
15 10.341636 1 C px 160 -8.463186 6 C px
45 7.433902 2 C py 344 7.065452 15 O s
16 -6.462012 1 C py 161 6.105799 6 C py
159 5.906091 6 C s 286 -5.771308 13 N s
Vector 112 Occ=0.000000D+00 E= 2.375076D-01
MO Center= 1.1D-01, 5.2D-01, -3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.904635 7 C s 45 -11.669627 2 C py
16 -9.869917 1 C py 160 8.648581 6 C px
315 -7.821796 14 N s 43 7.287430 2 C s
14 -7.222679 1 C s 15 -6.723960 1 C px
101 -6.567523 4 C s 190 -6.471673 7 C py
Vector 113 Occ=0.000000D+00 E= 2.430829D-01
MO Center= -5.2D-03, 2.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.954622 7 C s 16 -14.388391 1 C py
101 -13.020931 4 C s 45 -12.673116 2 C py
14 -12.230007 1 C s 286 -11.450185 13 N s
44 -9.510808 2 C px 103 -9.281394 4 C py
190 -8.010953 7 C py 72 -7.176560 3 C s
Vector 114 Occ=0.000000D+00 E= 2.502437D-01
MO Center= 5.4D-01, 4.6D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -7.807344 1 C py 188 5.448678 7 C s
257 -4.666093 12 N s 161 4.588388 6 C py
132 -4.334799 5 C py 162 -4.271007 6 C pz
102 4.063437 4 C px 73 -3.781054 3 C px
287 -3.750223 13 N px 133 3.481953 5 C pz
Vector 115 Occ=0.000000D+00 E= 2.521857D-01
MO Center= 1.9D-01, 3.0D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.225356 7 C s 15 -6.439806 1 C px
16 -6.262212 1 C py 74 -5.804617 3 C py
160 4.700986 6 C px 257 -4.579435 12 N s
17 -4.472377 1 C pz 162 4.140179 6 C pz
43 3.980132 2 C s 259 -3.745800 12 N py
Vector 116 Occ=0.000000D+00 E= 2.599054D-01
MO Center= -3.5D-01, 1.5D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.689361 7 C s 45 8.411234 2 C py
101 8.410306 4 C s 14 8.277667 1 C s
257 -8.178838 12 N s 44 -8.084789 2 C px
286 -7.968818 13 N s 15 7.454997 1 C px
16 6.908276 1 C py 72 5.926317 3 C s
Vector 117 Occ=0.000000D+00 E= 2.629271D-01
MO Center= -4.3D-01, -3.7D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -40.433552 7 C s 16 22.142772 1 C py
101 18.873119 4 C s 14 17.020432 1 C s
72 13.293866 3 C s 74 10.913353 3 C py
45 9.408532 2 C py 190 8.958243 7 C py
102 -8.092506 4 C px 43 -7.179908 2 C s
Vector 118 Occ=0.000000D+00 E= 2.664357D-01
MO Center= 9.8D-01, 8.4D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 38.336784 7 C s 16 -16.835821 1 C py
14 -16.785121 1 C s 101 -16.258768 4 C s
45 -10.823602 2 C py 72 -9.817626 3 C s
190 -9.498956 7 C py 17 9.195400 1 C pz
315 8.777590 14 N s 44 -8.098969 2 C px
Vector 119 Occ=0.000000D+00 E= 2.727243D-01
MO Center= -2.9D-01, -8.7D-03, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.774245 7 C s 16 10.139866 1 C py
74 9.817921 3 C py 101 8.299779 4 C s
315 8.059411 14 N s 287 -6.953341 13 N px
132 -6.534373 5 C py 46 6.313219 2 C pz
73 -6.244980 3 C px 14 5.951013 1 C s
Vector 120 Occ=0.000000D+00 E= 2.811726D-01
MO Center= -8.8D-02, -1.7D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.842879 4 C py 132 -11.322965 5 C py
161 9.609683 6 C py 257 9.173961 12 N s
74 -7.599236 3 C py 160 6.166248 6 C px
16 -6.003701 1 C py 317 -5.931627 14 N py
188 5.704248 7 C s 14 -5.013865 1 C s
Vector 121 Occ=0.000000D+00 E= 2.864187D-01
MO Center= -4.7D-01, -4.6D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.289501 7 C s 15 12.861115 1 C px
16 12.669594 1 C py 160 -10.238581 6 C px
72 9.211677 3 C s 101 8.640832 4 C s
14 8.201616 1 C s 102 -7.281160 4 C px
44 -6.388883 2 C px 74 5.259283 3 C py
Vector 122 Occ=0.000000D+00 E= 2.944934D-01
MO Center= 8.5D-01, -8.8D-04, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.263323 14 N s 259 -6.074617 12 N py
161 5.541152 6 C py 160 5.279319 6 C px
45 5.259164 2 C py 131 -4.946295 5 C px
16 -4.911208 1 C py 74 -4.278272 3 C py
373 4.217674 16 O s 43 3.814087 2 C s
Vector 123 Occ=0.000000D+00 E= 2.989260D-01
MO Center= -3.0D-01, -1.3D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 7.863875 14 N py 257 7.643813 12 N s
161 -7.618556 6 C py 16 7.474286 1 C py
132 7.256815 5 C py 287 6.889845 13 N px
188 -6.642677 7 C s 15 5.815091 1 C px
160 -5.661056 6 C px 102 -5.506685 4 C px
Vector 124 Occ=0.000000D+00 E= 3.014710D-01
MO Center= 8.4D-01, -1.8D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.414965 7 C s 14 -16.712458 1 C s
45 -16.705233 2 C py 101 -14.410358 4 C s
315 9.734723 14 N s 16 -9.335855 1 C py
72 -9.066306 3 C s 103 -8.825113 4 C py
190 -8.350442 7 C py 130 -8.096395 5 C s
Vector 125 Occ=0.000000D+00 E= 3.047993D-01
MO Center= -6.4D-02, -5.5D-02, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.064195 7 C s 257 -11.122470 12 N s
16 -11.015723 1 C py 15 -9.810442 1 C px
74 -7.972667 3 C py 43 7.195576 2 C s
75 5.110402 3 C pz 101 -5.003323 4 C s
46 -4.747397 2 C pz 68 4.601166 3 C s
Vector 126 Occ=0.000000D+00 E= 3.072450D-01
MO Center= -2.5D-01, 1.3D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.937379 7 C s 16 -10.567973 1 C py
287 -8.253993 13 N px 102 7.394985 4 C px
14 -7.270741 1 C s 74 -6.705455 3 C py
131 -6.424575 5 C px 431 -5.981916 18 O s
72 -5.174457 3 C s 101 -5.121042 4 C s
Vector 127 Occ=0.000000D+00 E= 3.138358D-01
MO Center= -8.7D-01, -6.3D-01, -9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -8.602918 1 C px 287 7.530288 13 N px
102 -5.849565 4 C px 45 5.524554 2 C py
73 5.025873 3 C px 258 -5.003912 12 N px
44 4.636910 2 C px 188 -4.619994 7 C s
402 -4.131296 17 O s 74 -4.083260 3 C py
Vector 128 Occ=0.000000D+00 E= 3.166630D-01
MO Center= -7.6D-01, 2.3D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.010910 12 N s 188 -8.801009 7 C s
72 8.130046 3 C s 259 7.680092 12 N py
101 7.378089 4 C s 46 -6.830663 2 C pz
74 6.808639 3 C py 286 -6.318882 13 N s
73 -5.886018 3 C px 104 -5.848312 4 C pz
Vector 129 Occ=0.000000D+00 E= 3.193882D-01
MO Center= -2.4D-01, -7.0D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.741142 4 C pz 16 -6.155974 1 C py
289 -5.939437 13 N pz 74 -4.863766 3 C py
73 3.453195 3 C px 14 -3.195092 1 C s
103 3.061294 4 C py 44 -2.975665 2 C px
287 2.969167 13 N px 133 -2.908411 5 C pz
Vector 130 Occ=0.000000D+00 E= 3.254143D-01
MO Center= 3.7D-01, -5.0D-02, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -34.703525 7 C s 16 20.691502 1 C py
101 13.579862 4 C s 43 -10.312655 2 C s
14 9.620865 1 C s 74 9.206609 3 C py
286 -7.294419 13 N s 44 7.224637 2 C px
103 7.096332 4 C py 162 7.021859 6 C pz
Vector 131 Occ=0.000000D+00 E= 3.322902D-01
MO Center= 3.6D-01, -5.1D-02, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -10.474114 6 C px 287 9.803975 13 N px
131 9.773622 5 C px 102 -9.760001 4 C px
44 -9.565604 2 C px 161 -8.120022 6 C py
73 6.500498 3 C px 132 5.728679 5 C py
317 5.636804 14 N py 257 -5.417420 12 N s
Vector 132 Occ=0.000000D+00 E= 3.355263D-01
MO Center= 3.3D-01, 3.4D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -12.872114 6 C px 44 -12.570435 2 C px
15 12.316190 1 C px 16 -10.912773 1 C py
188 9.869458 7 C s 317 -9.073889 14 N py
316 8.285041 14 N px 131 8.100411 5 C px
74 -7.809664 3 C py 489 -7.497601 20 O s
Vector 133 Occ=0.000000D+00 E= 3.377277D-01
MO Center= 4.5D-02, 5.2D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -8.217414 1 C pz 16 7.555147 1 C py
73 -6.548304 3 C px 133 -6.280145 5 C pz
189 6.205443 7 C px 39 5.962673 2 C s
162 5.618072 6 C pz 131 -5.222269 5 C px
237 5.205837 11 H s 104 5.146762 4 C pz
Vector 134 Occ=0.000000D+00 E= 3.413224D-01
MO Center= 2.7D-01, 3.7D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.787950 7 C s 16 17.487695 1 C py
101 14.410309 4 C s 14 14.099843 1 C s
45 11.925078 2 C py 15 8.349158 1 C px
72 7.875000 3 C s 43 -7.059479 2 C s
190 6.936079 7 C py 103 5.568488 4 C py
Vector 135 Occ=0.000000D+00 E= 3.429196D-01
MO Center= -4.9D-01, -7.0D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.503664 1 C py 45 -6.844009 2 C py
72 5.845869 3 C s 160 5.459532 6 C px
288 -5.261778 13 N py 15 -5.113066 1 C px
44 4.477891 2 C px 102 -4.224788 4 C px
286 -3.751578 13 N s 316 -3.660565 14 N px
Vector 136 Occ=0.000000D+00 E= 3.458601D-01
MO Center= -2.2D-01, 8.3D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.320371 1 C py 188 9.177932 7 C s
216 -5.358959 9 H s 97 -4.800068 4 C s
373 -4.633199 16 O s 258 4.627049 12 N px
15 4.430379 1 C px 131 -4.337180 5 C px
259 4.253146 12 N py 344 4.218357 15 O s
Vector 137 Occ=0.000000D+00 E= 3.561647D-01
MO Center= 5.8D-01, 9.6D-03, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.848364 7 C s 16 10.609042 1 C py
316 -8.663161 14 N px 101 8.429202 4 C s
14 6.061473 1 C s 160 5.932081 6 C px
74 5.807083 3 C py 155 -5.274452 6 C s
286 -5.267114 13 N s 75 -5.175508 3 C pz
Vector 138 Occ=0.000000D+00 E= 3.569526D-01
MO Center= -4.9D-01, 6.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 12.558939 2 C pz 45 -11.749988 2 C py
17 -11.102538 1 C pz 16 7.535244 1 C py
191 7.338231 7 C pz 188 6.661578 7 C s
162 6.595088 6 C pz 161 -5.835626 6 C py
227 5.612654 10 H s 75 -5.561421 3 C pz
Vector 139 Occ=0.000000D+00 E= 3.599327D-01
MO Center= 2.8D-01, 8.5D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.137041 7 C s 16 -22.443814 1 C py
101 -14.447933 4 C s 14 -13.290119 1 C s
43 11.548349 2 C s 74 -11.251603 3 C py
257 -9.808876 12 N s 132 -9.058783 5 C py
44 -9.006014 2 C px 17 8.346830 1 C pz
Vector 140 Occ=0.000000D+00 E= 3.626419D-01
MO Center= 1.6D-01, -6.9D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.470515 4 C py 132 -14.063820 5 C py
45 13.166530 2 C py 161 12.931047 6 C py
74 -11.895534 3 C py 188 -10.890329 7 C s
317 -8.900620 14 N py 259 -7.813366 12 N py
286 -7.128995 13 N s 315 5.585651 14 N s
Vector 141 Occ=0.000000D+00 E= 3.714661D-01
MO Center= 3.1D-01, -9.0D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.745395 4 C py 132 -12.896457 5 C py
188 12.212778 7 C s 74 -11.665656 3 C py
288 -10.353348 13 N py 161 9.444343 6 C py
131 -8.217847 5 C px 431 -7.808176 18 O s
317 -7.115578 14 N py 160 6.658438 6 C px
Vector 142 Occ=0.000000D+00 E= 3.746680D-01
MO Center= -4.0D-01, 6.3D-01, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -11.378925 12 N s 45 10.432559 2 C py
317 10.432382 14 N py 161 -9.437565 6 C py
15 -8.820094 1 C px 259 -7.869757 12 N py
132 7.374752 5 C py 373 6.641501 16 O s
460 -5.726260 19 O s 68 4.726065 3 C s
Vector 143 Occ=0.000000D+00 E= 3.830577D-01
MO Center= -4.8D-01, 7.6D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -8.386967 3 C py 73 8.161393 3 C px
286 -6.982123 13 N s 259 -5.986205 12 N py
317 -5.440540 14 N py 188 5.367474 7 C s
191 5.190669 7 C pz 207 5.068311 8 H s
103 4.949766 4 C py 431 4.723383 18 O s
Vector 144 Occ=0.000000D+00 E= 3.844657D-01
MO Center= -3.7D-01, -2.0D-01, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -16.833213 1 C px 188 15.719222 7 C s
44 13.975191 2 C px 102 13.656591 4 C px
287 -12.653722 13 N px 160 10.888922 6 C px
402 10.624673 17 O s 16 -8.745449 1 C py
103 -7.560610 4 C py 286 -7.385176 13 N s
Vector 145 Occ=0.000000D+00 E= 3.940405D-01
MO Center= 2.6D-01, 2.7D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.414863 7 C s 161 7.955602 6 C py
518 -7.745376 21 O s 257 7.666154 12 N s
44 7.601676 2 C px 344 -7.510757 15 O s
75 -7.225129 3 C pz 132 -6.936155 5 C py
103 6.552266 4 C py 286 6.195248 13 N s
Vector 146 Occ=0.000000D+00 E= 3.960863D-01
MO Center= -1.8D-02, 5.1D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.337464 1 C py 188 -16.363070 7 C s
315 15.185076 14 N s 257 11.071628 12 N s
101 10.514359 4 C s 43 -9.167385 2 C s
460 -8.023789 19 O s 161 -7.795970 6 C py
286 7.095855 13 N s 14 6.982305 1 C s
Vector 147 Occ=0.000000D+00 E= 4.028834D-01
MO Center= 2.2D-01, 1.1D+00, -1.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.673018 13 N s 161 -9.865183 6 C py
317 9.558718 14 N py 44 7.860866 2 C px
132 7.795934 5 C py 257 7.169561 12 N s
344 -6.817502 15 O s 131 6.603353 5 C px
258 -6.599370 12 N px 460 -6.293878 19 O s
Vector 148 Occ=0.000000D+00 E= 4.069613D-01
MO Center= 4.5D-01, -7.7D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.368860 14 N s 286 15.016345 13 N s
103 9.349653 4 C py 160 8.154754 6 C px
460 7.909595 19 O s 257 -7.804999 12 N s
489 7.574653 20 O s 402 -7.332084 17 O s
288 -6.768718 13 N py 131 -5.754222 5 C px
Vector 149 Occ=0.000000D+00 E= 4.143065D-01
MO Center= 7.8D-02, 6.0D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -23.675233 14 N s 257 19.167804 12 N s
286 -15.962736 13 N s 188 15.505335 7 C s
103 -12.483923 4 C py 373 -9.887334 16 O s
160 9.696980 6 C px 489 9.645867 20 O s
16 -9.280299 1 C py 344 -8.024067 15 O s
Vector 150 Occ=0.000000D+00 E= 4.239873D-01
MO Center= -8.4D-01, -1.8D-01, -7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -31.155219 12 N s 44 -15.951603 2 C px
373 12.731568 16 O s 45 11.637987 2 C py
16 -11.172574 1 C py 344 8.377561 15 O s
74 -7.605545 3 C py 161 7.403547 6 C py
286 7.265644 13 N s 402 -7.224222 17 O s
Vector 151 Occ=0.000000D+00 E= 4.314379D-01
MO Center= 1.6D-01, -7.3D-01, 7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.264641 13 N s 160 14.796369 6 C px
44 12.595527 2 C px 431 -11.738126 18 O s
45 -11.417977 2 C py 15 -10.802538 1 C px
257 10.789937 12 N s 103 9.361937 4 C py
132 -8.729790 5 C py 316 -8.484031 14 N px
Vector 152 Occ=0.000000D+00 E= 4.388561D-01
MO Center= 5.3D-01, 1.8D-03, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -22.563826 14 N s 188 -20.603029 7 C s
286 15.580362 13 N s 489 13.132580 20 O s
160 11.963782 6 C px 45 10.652018 2 C py
103 10.587720 4 C py 68 -10.366900 3 C s
431 -9.338502 18 O s 161 8.752928 6 C py
Vector 153 Occ=0.000000D+00 E= 4.515390D-01
MO Center= -9.9D-01, 7.6D-01, -7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.888984 7 C s 257 -18.071407 12 N s
44 -17.380551 2 C px 45 -17.083753 2 C py
16 -15.500459 1 C py 103 -14.814019 4 C py
344 14.470331 15 O s 518 -13.997685 21 O s
14 -12.718196 1 C s 101 -11.930420 4 C s
Vector 154 Occ=0.000000D+00 E= 4.667571D-01
MO Center= -2.6D-01, 3.5D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.689310 7 C s 344 -13.949475 15 O s
14 12.942005 1 C s 257 12.590767 12 N s
16 11.930387 1 C py 489 -11.890853 20 O s
101 11.420127 4 C s 315 9.855216 14 N s
518 -8.265387 21 O s 286 -8.171188 13 N s
Vector 155 Occ=0.000000D+00 E= 4.793616D-01
MO Center= -1.2D-01, 4.2D-01, -9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.111097 13 N s 373 18.407368 16 O s
259 -15.406388 12 N py 103 15.159482 4 C py
188 -13.672663 7 C s 45 12.819167 2 C py
431 -11.015865 18 O s 344 -10.806452 15 O s
257 -8.425929 12 N s 16 8.065510 1 C py
Vector 156 Occ=0.000000D+00 E= 4.811465D-01
MO Center= 5.8D-01, 5.2D-01, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -26.267344 14 N s 160 17.946929 6 C px
460 17.059081 19 O s 103 16.020383 4 C py
161 14.072834 6 C py 317 -11.705500 14 N py
132 -10.985706 5 C py 10 10.266654 1 C s
257 -9.561636 12 N s 131 -8.252876 5 C px
Vector 157 Occ=0.000000D+00 E= 4.863513D-01
MO Center= 2.0D-01, 1.9D-03, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.571802 7 C s 15 -14.528631 1 C px
257 14.152509 12 N s 45 -11.712508 2 C py
431 11.192931 18 O s 160 10.941698 6 C px
287 10.738137 13 N px 101 -10.117782 4 C s
44 9.823173 2 C px 103 -8.491616 4 C py
Vector 158 Occ=0.000000D+00 E= 4.930398D-01
MO Center= 1.2D-01, 7.9D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.655370 7 C s 460 13.141253 19 O s
101 11.758761 4 C s 44 11.630579 2 C px
14 11.133891 1 C s 68 10.184938 3 C s
317 -9.921400 14 N py 315 -9.894439 14 N s
161 9.334206 6 C py 45 9.011009 2 C py
Vector 159 Occ=0.000000D+00 E= 4.977348D-01
MO Center= 7.6D-01, 5.5D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -24.721065 7 C s 489 15.021070 20 O s
286 -14.090093 13 N s 16 13.178431 1 C py
317 13.081478 14 N py 460 -12.029603 19 O s
14 11.338683 1 C s 101 10.421622 4 C s
44 9.632393 2 C px 402 9.312135 17 O s
Vector 160 Occ=0.000000D+00 E= 5.074561D-01
MO Center= -1.0D-01, -6.4D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 -19.526210 17 O s 188 -19.519687 7 C s
287 19.356125 13 N px 431 17.342378 18 O s
16 9.899358 1 C py 126 -9.643636 5 C s
102 -9.488298 4 C px 131 8.955441 5 C px
72 7.869600 3 C s 14 7.557130 1 C s
center of mass
--------------
x = 0.05734452 y = -0.02544655 z = 0.03532605
moments of inertia (a.u.)
------------------
3799.718327985197 -132.728121257629 -667.639172446633
-132.728121257629 3567.558499711085 194.497981755355
-667.639172446633 194.497981755355 6617.965451434256
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -0.438613 -3.256394 -3.256394 6.074175
1 0 1 0 1.297561 -0.765592 -0.765592 2.828745
1 0 0 1 -0.213027 -1.283864 -1.283864 2.354700
2 2 0 0 -106.895692 -865.449214 -865.449214 1624.002736
2 1 1 0 0.394052 -36.948691 -36.948691 74.291433
2 1 0 1 -5.265701 -174.180779 -174.180779 343.095856
2 0 2 0 -104.903774 -939.947817 -939.947817 1774.991860
2 0 1 1 -0.636529 50.709303 50.709303 -102.055134
2 0 0 2 -74.806048 -136.709151 -136.709151 198.612255
Task times cpu: 3651.2s wall: 3674.7s
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: 2.26e+04 2.26e+04 8.72e+07 1.33e+06 1.64e+07 0 0 3.42e+05
number of processes/call 1.04e+00 1.36e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 2.81e+11 1.68e+10 9.50e+10 0.00e+00 0.00e+00 2.73e+06
bytes remote: 1.92e+11 7.78e+09 6.76e+10 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 23508992 bytes
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 & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
V. Tipparaju, M. Krishnan, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
Total times cpu: 499902.8s wall: 503651.5s
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 52
current total bytes 0 0
maximum total bytes 4438896 44659840
maximum total K-bytes 4439 44660
maximum total M-bytes 5 45
##################### 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.